Search results for: approximate solutions.

Authors: O. Hasançebi, S. Kazemzadeh Azad

Abstract:

In the present study the efficiency of Big Bang-Big Crunch (BB-BC) algorithm is investigated in discrete structural design optimization. It is shown that a standard version of the BB-BC algorithm is sometimes unable to produce reasonable solutions to problems from discrete structural design optimization. Two reformulations of the algorithm, which are referred to as modified BB-BC (MBB-BC) and exponential BB-BC (EBB-BC), are introduced to enhance the capability of the standard algorithm in locating good solutions for steel truss and frame type structures, respectively. The performances of the proposed algorithms are experimented and compared to its standard version as well as some other algorithms over several practical design examples. In these examples, steel structures are sized for minimum weight subject to stress, stability and displacement limitations according to the provisions of AISC-ASD.

Keywords: Structural optimization, discrete optimization, metaheuristics, big bang-big crunch (BB-BC) algorithm, design optimization of steel trusses and frames.

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Authors: Ahmad Forouzantabar, Babak Gholami, Mohammad Azadi

Abstract:

An adaptive neural network controller for autonomous underwater vehicles (AUVs) is presented in this paper. The AUV model is highly nonlinear because of many factors, such as hydrodynamic drag, damping, and lift forces, Coriolis and centripetal forces, gravity and buoyancy forces, as well as forces from thruster. In this regards, a nonlinear neural network is used to approximate the nonlinear uncertainties of AUV dynamics, thus overcoming some limitations of conventional controllers and ensure good performance. The uniform ultimate boundedness of AUV tracking errors and the stability of the proposed control system are guaranteed based on Lyapunov theory. Numerical simulation studies for motion control of an AUV are performed to demonstrate the effectiveness of the proposed controller.

Keywords: Autonomous Underwater Vehicle (AUV), Neural Network Controller, Composite Adaptation.

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Authors: Atul Krishna Banik

Abstract:

Nonlinear response behaviour of a cracked RC beam under harmonic excitation is analysed to investigate various instability phenomena like, bifurcation, jump phenomena etc. The nonlinearity of the system arises due to opening and closing of the cracks in the RC beam and is modelled as a cubic polynomial. In order to trace different branches at the bifurcation point on the response curve (amplitude versus frequency of excitation plot), an arc length continuation technique along with the incremental harmonic balance (IHBC) method is employed. The stability of the solution is investigated by the Floquet theory using Hsu-s scheme. The periodic solutions obtained by the IHBC method are compared with these obtained by the numerical integration of the equation of motion. Characteristics of solutions fold bifurcation, jump phenomena and from stable to unstable zones are identified.

Keywords: Incremental harmonic balance, arc-length continuation, bifurcation, jump phenomena.

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Authors: Halabi Hasbullah, Irshad Ahmed Soomro, Jamalul-lail Ab Manan

Abstract:

Vehicular Ad-hoc Network (VANET) is taking more attention in automotive industry due to the safety concern of human lives on roads. Security is one of the safety aspects in VANET. To be secure, network availability must be obtained at all times since availability of the network is critically needed when a node sends any life critical information to other nodes. However, it can be expected that security attacks are likely to increase in the coming future due to more and more wireless applications being developed and deployed onto the well-known expose nature of the wireless medium. In this respect, the network availability is exposed to many types of attacks. In this paper, Denial of Service (DOS) attack on network availability is presented and its severity level in VANET environment is elaborated. A model to secure the VANET from the DOS attacks has been developed and some possible solutions to overcome the attacks have been discussed.

Keywords: Vehicular Ad hoc Network (VANET); security;availability; security attack; Denial of Service (DOS).

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Authors: Ehsan Mahdavi

Abstract:

In this paper, we apply the Exp-function method to Rosenau-Kawahara and Rosenau-KdV equations. Rosenau-Kawahara equation is the combination of the Rosenau and standard Kawahara equations and Rosenau-KdV equation is the combination of the Rosenau and standard KdV equations. These equations are nonlinear partial differential equations (NPDE) which play an important role in mathematical physics. Exp-function method is easy, succinct and powerful to implement to nonlinear partial differential equations arising in mathematical physics. We mainly try to present an application of Exp-function method and offer solutions for common errors wich occur during some of the recent works.

Keywords: Exp-function method, Rosenau Kawahara equation, Rosenau Korteweg-de Vries equation, nonlinear partial differential equation.

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Authors: Payam Parvasi, Mohammad Hossein Sedaghat, Reza Janamiri, Amir Hatampour

Abstract:

In this work, several ASP solutions were flooded into fractured models initially saturated with heavy oil at a constant flow rate and different geometrical characteristics of fracture. The ASP solutions are constituted from 2 polymers i.e. a synthetic polymer, hydrolyzed polyacrylamide as well as a biopolymer, a surfactant and 2types of alkaline. The results showed that using synthetic hydrolyzed polyacrylamide polymer increases ultimate oil recovery; however, type of alkaline does not play a significant rule on oil recovery. In addition, position of the injection well respect to the fracture system has remarkable effects on ASP flooding. For instance increasing angle of fractures with mean flow direction causes more oil recovery and delays breakthrough time. This work can be accounted as a comprehensive survey on ASP flooding which considers most of effective factors in this chemical EOR method.

Keywords: ASP Flooding, Fractured System, Displacement, Heavy Oil.

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Authors: M.Sushanth Babu, P.Krishna, U.Venu, M.Ranjith

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In this paper, we evaluate the choice of suitable quantization characteristics for both the decoder messages and the received samples in Low Density Parity Check (LDPC) coded systems using M-QAM (Quadrature Amplitude Modulation) schemes. The analysis involves the demapper block that provides initial likelihood values for the decoder, by relating its quantization strategy of the decoder. A mapping strategy refers to the grouping of bits within a codeword, where each m-bit group is used to select a 2m-ary signal in accordance with the signal labels. Further we evaluate the system with mapping strategies like Consecutive-Bit (CB) and Bit-Reliability (BR). A new demapper version, based on approximate expressions, is also presented to yield a low complexity hardware implementation.

Keywords: Low Density parity Check, Mapping, Demapping, Quantization, Quadrature Amplitude Modulation

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Authors: Betül Özgenç Kaya, Soner Kuslu, Sabri Çolak, Turan Çalban

Abstract:

Ulexite (Na2O.2CaO.5B2O3.16H2O) is boron mineral that is found in large quantities in the Turkey and world. In this study, the dissolution of this mineral in the disodium hydrogen phosphate solutions has been studied. Temperature, concentration, stirring speed, solid liquid ratio and particle size were selected as parameters. The experimental results were successfully correlated by linear regression using Statistica program. Dissolution curves were evaluated shrinking core models for solid-fluid systems. It was observed that increase in the reaction temperature and decrease in the solid/liquid ratio causes an increase the dissolution rate of ulexite. The activation energy was found to be 63.4 kJ/mol. The leaching of ulexite was controlled by chemical reaction.

Keywords: Disodium hydrogen phosphate, Leaching kinetics, Ulexite.

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Authors: Abhishek Swaroop, Awadhesh Kumar Singh

Abstract:

The group mutual exclusion (GME) problem is an interesting generalization of the mutual exclusion problem. Several solutions of the GME problem have been proposed for message passing distributed systems. However, none of these solutions is suitable for real time distributed systems. In this paper, we propose a token-based distributed algorithms for the GME problem in soft real time distributed systems. The algorithm uses the concepts of priority queue, dynamic request set and the process state. The algorithm uses first come first serve approach in selecting the next session type between the same priority levels and satisfies the concurrent occupancy property. The algorithm allows all n processors to be inside their CS provided they request for the same session. The performance analysis and correctness proof of the algorithm has also been included in the paper.

Keywords: Concurrency, Group mutual exclusion, Priority, Request set, Token.

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Authors: Hailong Zhu, Zhaoxiang Li, Kejun Zhuang

Abstract:

By means of Contractor Iteration Method, we solve and visualize the Lane-Emden(-Fowler) equation Δu + up = 0, in Ω, u = 0, on ∂Ω. It is shown that the present method converges quadratically as Newton’s method and the computation of Contractor Iteration Method is cheaper than the Newton’s method.

Keywords: Positive solutions, newton's method, contractor iteration method, Eigenpairs.

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Authors: Praveen Saraswat, Rudraman Singh

Abstract:

In this paper, we have investigated the free convection MHD flow due to heat and mass transfer through porous medium bounded by an infinite vertical non-conducting porous plate with time dependent suction under the influence of uniform transverse magnetic field of strength H₀. When Temperature (T) and Concentration (C) at the plate is oscillatory with time about a constant non-zero mean. The velocity distribution, the temperature distribution, co-efficient of skin friction and role of heat transfer is investigated. Here the partial differential equations are involved. Exact solution is not possible so approximate solution is obtained and various graphs are plotted.

Keywords: Time Dependent Suction, Convection, MHD, Porous.

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Authors: V. I. Thajudin Ahamed, P. Dhanasekaran, Paul Joseph K.

Abstract:

Analysis of heart rate variability (HRV) has become a popular non-invasive tool for assessing the activities of autonomic nervous system. Most of the methods were hired from techniques used for time series analysis. Currently used methods are time domain, frequency domain, geometrical and fractal methods. A new technique, which searches for pattern repeatability in a time series, is proposed for quantifying heart rate (HR) time series. These set of indices, which are termed as pattern repeatability measure and pattern repeatability ratio are able to distinguish HR data clearly from noise and electroencephalogram (EEG). The results of analysis using these measures give an insight into the fundamental difference between the composition of HR time series with respect to EEG and noise.

Keywords: Approximate entropy, heart rate variability, noise, pattern repeatability, and sample entropy.

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Authors: Bushra Malik, Saad Zafar

Abstract:

Inadequate curriculum for software engineering is considered to be one of the most common software risks. A number of solutions, on improving Software Engineering Education (SEE) have been reported in literature but there is a need to collectively present these solutions at one place. We have performed a mapping study to present a broad view of literature; published on improving the current state of SEE. Our aim is to give academicians, practitioners and researchers an international view of the current state of SEE. Our study has identified 70 primary studies that met our selection criteria, which we further classified and categorized in a well-defined Software Engineering educational framework. We found that the most researched category within the SE educational framework is Innovative Teaching Methods whereas the least amount of research was found in Student Learning and Assessment category. Our future work is to conduct a Systematic Literature Review on SEE.

Keywords: Mapping Study, Software Engineering, Software Engineering Education, Literature Survey.

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Authors: Wajdi Bellil, Chokri Ben Amar, Adel M. Alimi

Abstract:

This paper proposes a comparison between wavelet neural networks (WNN), RBF neural network and polynomial approximation in term of 1-D and 2-D functions approximation. We present a novel wavelet neural network, based on Beta wavelets, for 1-D and 2-D functions approximation. Our purpose is to approximate an unknown function f: Rn - R from scattered samples (xi; y = f(xi)) i=1....n, where first, we have little a priori knowledge on the unknown function f: it lives in some infinite dimensional smooth function space and second the function approximation process is performed iteratively: each new measure on the function (xi; f(xi)) is used to compute a new estimate f as an approximation of the function f. Simulation results are demonstrated to validate the generalization ability and efficiency of the proposed Beta wavelet network.

Keywords: Beta wavelets networks, RBF neural network, training algorithms, MSE, 1-D, 2D function approximation.

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Authors: P. Pongsumpun

Abstract:

Leptospirosis occurs worldwide (except the poles of the earth), urban and rural areas, developed and developing countries, especially in Thailand. It can be transmitted to the human by rats through direct and indirect ways. Human can be infected by either touching the infected rats or contacting with water, soil containing urine from the infected rats through skin, eyes and nose. The data of the people who are infected with this disease indicates that most of the patients are adults. The transmission of this disease is studied through mathematical model. The population is separated into human and rat. The human is divided into two classes, namely juvenile and adult. The model equation is constructed for each class. The standard dynamical modeling method is then used for analyzing the behaviours of solutions. In addition, the conditions of the parameters for the disease free and endemic states are obtained. Numerical solutions are shown to support the theoretical predictions. The results of this study guide the way to decrease the disease outbreak.

Keywords: Adult human, juvenile human, leptospirosis, mathematical model.

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Authors: Mohamad K. Hasan, Hameed Al-Qaheri

Abstract:

Optimization plays an important role in most real world applications that support decision makers to take the right decision regarding the strategic directions and operations of the system they manage. Solutions for traffic management and traffic congestion problems are considered major problems that most decision making authorities for cities around the world are looking for. This review paper gives a full description of the traffic problem as part of the transportation planning process and present a view as a framework of urban transportation system analysis where the core of the system is a transportation network equilibrium model that is based on optimization techniques and that can also be used for evaluating an alternative solution or a combination of alternative solutions for the traffic congestion. Different transportation network equilibrium models are reviewed from the sequential approach to the multiclass combining trip generation, trip distribution, modal split, trip assignment and departure time model. A GIS-Based intelligent decision support system framework for urban transportation system analysis is suggested for implementation where the selection of optimized alternative solutions, single or packages, will be based on an intelligent agent rather than human being which would lead to reduction in time, cost and the elimination of the difficulty, by human being, for finding the best solution to the traffic congestion problem.

Keywords: Multiclass simultaneous transportation equilibrium models, transportation planning, urban transportation systems analysis, intelligent decision support system.

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Authors: Karel Dvořák, Karel Kulísek, Radek Magrla

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The reduction of greenhouse gases emissions is highly discussed ecological theme at present. In addition to power industry also main production sectors of binders, i.e. cement, air and hydraulic lime are very sensitive to these questions. One of the possibilities how CO2 emissions can be reduced directly at clinker burnout is represented by partial substitution of lime with a material containing limy ions at absence of carbonate group. Fluidised fly ash is one of such potential raw materials where CaO can be found free and also bound in anhydrite, CaSO4. At application of FBC (fluidized bed combustion) fly ash with approximate 20% CaO content and its dosing ratio to high percent lime 1:2, corresponding stechiometrically to the preparation of raw material powder, approximately 0,37 t CO2 per 1 ton of one-component cement would be released at clinker burnout compared to 0,46 t CO2 when orthodox raw materials are used. The reduction of CO2 emissions thus could reach even 20%.

Keywords: FBC ash, cement, hydraulic binders.

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Authors: G.Mehdiyeva, V.Ibrahimov, M.Imanova

Abstract:

As is known, one of the priority directions of research works of natural sciences is introduction of applied section of contemporary mathematics as approximate and numerical methods to solving integral equation into practice. We fare with the solving of integral equation while studying many phenomena of nature to whose numerically solving by the methods of quadrature are mainly applied. Taking into account some deficiency of methods of quadrature for finding the solution of integral equation some sciences suggested of the multistep methods with constant coefficients. Unlike these papers, here we consider application of hybrid methods to the numerical solution of Volterra integral equation. The efficiency of the suggested method is proved and a concrete method with accuracy order p = 4 is constructed. This method in more precise than the corresponding known methods.

Keywords: Volterra integral equation, hybrid methods, stability and degree, methods of quadrature

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Authors: Sara Felloni, Giuliano Strini

Abstract:

We explore entanglement in composite quantum systems and how its peculiar properties are exploited in quantum information and communication protocols by means of Diagrams of States, a novel method to graphically represent and analyze how quantum information is elaborated during computations performed by quantum circuits. We present quantum diagrams of states for Bell states generation, measurements and projections, for dense coding and quantum teleportation, for probabilistic quantum machines designed to perform approximate quantum cloning and universal NOT and, finally, for quantum privacy amplification based on entanglement purification. Diagrams of states prove to be a useful approach to analyze quantum computations, by offering an intuitive graphic representation of the processing of quantum information. They also help in conceiving novel quantum computations, from describing the desired information processing to deriving the final implementation by quantum gate arrays.

Keywords: Diagrams of states, entanglement, quantum circuits, quantum information.

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Authors: Tatiana A. Dolenko, Sergey A. Burikov, Alexander O. Efitorov, Sergey A. Dolenko

Abstract:

In this study, a comparative analysis of the approaches associated with the use of neural network algorithms for effective solution of a complex inverse problem – the problem of identifying and determining the individual concentrations of inorganic salts in multicomponent aqueous solutions by the spectra of Raman scattering of light – is performed. It is shown that application of artificial neural networks provides the average accuracy of determination of concentration of each salt no worse than 0.025 M. The results of comparative analysis of input data compression methods are presented. It is demonstrated that use of uniform aggregation of input features allows decreasing the error of determination of individual concentrations of components by 16-18% on the average.

Keywords: Inverse problems, multi-component solutions, neural networks, Raman spectroscopy.

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Authors: Jevgenijs Carkovs

Abstract:

The paper is devoted to stochastic analysis of finite dimensional difference equation with dependent on ergodic Markov chain increments, which are proportional to small parameter ". A point-form solution of this difference equation may be represented as vertexes of a time-dependent continuous broken line given on the segment [0,1] with "-dependent scaling of intervals between vertexes. Tending " to zero one may apply stochastic averaging and diffusion approximation procedures and construct continuous approximation of the initial stochastic iterations as an ordinary or stochastic Ito differential equation. The paper proves that for sufficiently small " these equations may be successfully applied not only to approximate finite number of iterations but also for asymptotic analysis of iterations, when number of iterations tends to infinity.

Keywords: Markov dynamical system, diffusion approximation, equilibrium stochastic stability.

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Authors: Omar Alhamad, Waleed Eid

Abstract:

Reinforced concrete is a concrete lined with steel so that the materials work together in the resistance forces. Reinforcement rods or mesh are used for tensile, shear, and sometimes intense pressure in a concrete structure. Reinforced concrete is subject to many natural problems or industrial errors. The result of these problems is that it reduces the efficiency of the reinforced concrete or its usefulness. Some of these problems are cracks, earthquakes, high temperatures or fires, as well as corrosion of reinforced iron inside reinforced concrete. There are also factors of ancient buildings or monuments that require some techniques to preserve them. This research presents some general information about reinforced concrete, the pros and cons of reinforced concrete, and then presents a series of literary studies of some of the late published researches on the subject of reinforced concrete and how to preserve it, propose solutions or treatments for the treatment of reinforced concrete problems, raise efficiency and quality for a longer period. These studies have provided advanced and modern methods and techniques in the field of reinforced concrete.

Keywords: Reinforced concrete, treatment, concrete, corrosion, seismic, cracks.

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Authors: M. Farshbaf, M. R. Feizi-Derakhshi

Abstract:

Graph partitioning is a NP-hard problem with multiple conflicting objectives. The graph partitioning should minimize the inter-partition relationship while maximizing the intra-partition relationship. Furthermore, the partition load should be evenly distributed over the respective partitions. Therefore this is a multiobjective optimization problem (MOO). One of the approaches to MOO is Pareto optimization which has been used in this paper. The proposed methods of this paper used to improve the performance are injecting best solutions of previous runs into the first generation of next runs and also storing the non-dominated set of previous generations to combine with later generation's non-dominated set. These improvements prevent the GA from getting stuck in the local optima and increase the probability of finding more optimal solutions. Finally, a simulation research is carried out to investigate the effectiveness of the proposed algorithm. The simulation results confirm the effectiveness of the proposed method.

Keywords: Graph partitioning, Genetic algorithm, Multiobjective optimization, Pareto front.

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Authors: Ismail I. Fasfous, Nedal Abu Farha

Abstract:

The purpose of this research is to establish the experimental conditions for removal of Cibacron Brilliant Yellow 3G-P dye (CBY) from aqueous solutions by sorption onto coffee husks as a low-cost sorbent. The effects of various experimental parameters (e.g. initial CBY dye concentration, sorbent mass, pH, temperature) were examined and the optimal experimental conditions were determined. The results indicated that the removal of the dye was pH dependent and at initial pH of 2, the dye was removed effectively. The CBY dye sorption data were fitted to Langmuir, Freundlich, Temkin and Dubinin-Radushkevich equilibrium models. The maximum sorption capacity of CBY dye ions onto coffee husks increased from 24.04 to 35.04 mg g-1 when the temperature was increased from 293 to 313 K. The calculated sorption thermodynamic parameters including ΔG°, ΔH°, and ΔS° indicated that the CBY dye sorption onto coffee husks is a spontaneous, endothermic and mainly physical in nature.

Keywords: Coffee husks, equilibrium, reactive dyes, sorption.

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Authors: Alexandre S. Guimarães, Marcelo B. Mansur

Abstract:

The performance of organophosphorus extractants Cyanex 272 and D2EHPA on the purification of concentrate nickel sulfate solutions was evaluated. Batch scale tests were carried out at pH range of 2 to 7 using a laboratory solution simulating concentrate nickel liquors as those typically obtained when sulfate intermediates from nickel laterite are re-leached and treated for the selective removal of cobalt, zinc, manganese and copper with Cyanex 272 ([Ca] = 0.57 g/L, [Mg] = 3.2 g/L, and [Ni] = 88 g/L). The increase on the concentration of D2EHPA favored the calcium extraction. The extraction of magnesium is dependent on the pH and of ratio of extractants D2EHPA and Cyanex 272 in the organic phase. The composition of the investigated organic phase did not affect nickel extraction. The number of stages is dependent on the magnesium extraction. The most favorable operating condition to selectively remove calcium and magnesium was determined.

Keywords: Solvent extraction, organophosphorus extractants, alkaline earth metals, nickel.

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Authors: Yiqin Lin, Liang Bao, Yimin Wei

Abstract:

In this paper we study numerical methods for solving Sylvester matrix equations of the form AX +XBT +CDT = 0. A new projection method is proposed. The union of Krylov subspaces in A and its inverse and the union of Krylov subspaces in B and its inverse are used as the right and left projection subspaces, respectively. The Arnoldi-like process for constructing the orthonormal basis of the projection subspaces is outlined. We show that the approximate solution is an exact solution of a perturbed Sylvester matrix equation. Moreover, exact expression for the norm of residual is derived and results on finite termination and convergence are presented. Some numerical examples are presented to illustrate the effectiveness of the proposed method.

Keywords: Arnoldi process, Krylov subspace, Iterative method, Sylvester equation, Dissipative matrix.

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Authors: V. Salajka, J. Kala, P. Hradil

Abstract:

The presented article deals with the description of a numerical model of a corridor at a Central Interim Spent Fuel Storage Facility (hereinafter CISFSF). The model takes into account the effect of air flows on the temperature of stored waste. The computational model was implemented in the ANSYS/CFX programming environment in the form of a CFD task solution, which was compared with an approximate analytical calculation. The article includes a categorization of the individual alternatives for the ventilation of such underground systems. The aim was to evaluate a ventilation system for a CISFSF with regard to its stability and capacity to provide sufficient ventilation for the removal of heat produced by stored casks with spent nuclear fuel.

Keywords: Temperature fields, Spent Fuel, Interim storage facility, CFD.

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Authors: Tetyana Baydyk, Ernst Kussul, Sandra Bonilla Meza

Abstract:

There are many articles that attempt to establish the role of different facial fragments in face recognition. Various approaches are used to estimate this role. Frequently, authors calculate the entropy corresponding to the fragment. This approach can only give approximate estimation. In this paper, we propose to use a more direct measure of the importance of different fragments for face recognition. We propose to select a recognition method and a face database and experimentally investigate the recognition rate using different fragments of faces. We present two such experiments in the paper. We selected the PCNC neural classifier as a method for face recognition and parts of the LFW (Labeled Faces in the Wild) face database as training and testing sets. The recognition rate of the best experiment is comparable with the recognition rate obtained using the whole face.

Keywords: Face recognition, Labeled Faces in the Wild (LFW) database, Random Local Descriptor (RLD), random features.

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Authors: Gábor Kovács

Abstract:

Requirement for pole-changing motors emerged at the very early times of asynchronous motor design. Different solutions have been elaborated and some of them are generally used. An alternative is the so called 3 Y/3 Y pole-changing winding. This paper deals with high power application of this solution. A complete and comprehensive study is introduced, including features and design guidelines. The method presented in this paper is especially suitable for pole numbers being close to each other. The study also reveals that the method is more advantageous then the existing solutions for high power motors with 1:3 pole ratio. Using this motor, a new and complete drive supply system has been proposed as most appropriate arrangement of high power main naval propulsion drive. Further, the method makes possible to extend the pole ratio to 1:6, 1:9, 1:12, etc. At the end, the proposal is further extended to the here so far missing 1:4, 1:5, 1:7 etc. pole ratios. A complete proposal for the theoretically infinite range has been given in this way.

Keywords: Induction motor, pole changing 3Y/3Y, pole phase modulation, pole changing 1:3, 1:4, 1:5, 1:6.

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Authors: S. Yamini Sudha, Ashok Khanna

Abstract:

Owing to the stringent environmental legislations, CO2 capture and sequestration is one of the viable solutions to reduce the CO2 emissions from various sources. In this context, Ionic liquids (ILs) are being investigated as suitable absorption media for CO2 capture. Due to their non-evaporative, non-toxic, and non-corrosive nature, these ILs have the potential to replace the existing solvents like aqueous amine solutions for CO2 separation technologies. Thus, the present work aims at studying the important aspects such as the interactions of CO2 molecule with different anions (F-, Br-, Cl-, NO3 -, BF4 -, PF6 -, Tf2N-, and CF3SO3 -) that are commonly used in ILs through molecular modeling. In this, the minimum energy structures have been obtained using Ab initio based calculations at MP2 (Moller-Plesset perturbation) level. Results revealed various degrees of distortion of CO2 molecule (from its linearity) with the anions studied, most likely due to the Lewis acid-base interactions between CO2 and anion. Furthermore, binding energies for the anion-CO2 complexes were also calculated. The implication of anion-CO2 interactions to the solubility of CO2 in ionic liquids is also discussed.

Keywords: CO2, Ionic liquids, capture, molecular modeling, sequestration.

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