Search results for: harmonic Ritz vector.

Authors: G.V.K Murthy, S. Sivanagaraju, S. Satyanarayana, B. Hanumantha Rao

Abstract:

Distributed Generation (DG) systems are considered an integral part in future distribution system planning. Appropriate size and location of distributed generation plays a significant role in minimizing power losses in distribution systems. Among the benefits of distributed generation is the reduction in active power losses, which can improve the system performance, reliability and power quality. In this paper, Artificial Bee Colony (ABC) algorithm is proposed to determine the optimal DG-unit size and location by loss sensitivity index in order to minimize the real power loss, total harmonic distortion (THD) and voltage sag index improvement. Simulation study is conducted on 69-bus radial test system to verify the efficacy of the proposed method.

Keywords: Distributed generation, artificial bee colony method, loss reduction, radial distribution network.

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Authors: P. Satish Kumar, K. Ramakrishna, Ch. Lokeshwar Reddy, G. Sridhar

Abstract:

This paper presents two different sequential switching hybrid-modulation strategies and implemented for cascaded multilevel inverters. Hybrid modulation strategies represent the combinations of Fundamental-frequency pulse width modulation (FFPWM) and Multilevel sinusoidal-modulation (MSPWM) strategies, and are designed for performance of the well-known Alternative Phase opposition disposition (APOD), Phase shifted carrier (PSC). The main characteristics of these modulations are the reduction of switching losses with good harmonic performance, balanced power loss dissipation among the devices with in a cell, and among the series-connected cells. The feasibility of these modulations is verified through spectral analysis, power loss analysis and simulation.

Keywords: Cascaded multilevel inverters, hybrid modulation, power loss analysis, pulse width modulation.

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Authors: M. Najafi, F. Rahimi Dehgolan

Abstract:

In this paper, the dynamic modeling of a single-link flexible beam with a tip mass is given by using Hamilton's principle. The link has been rotational and translational motion and it was assumed that the beam is moving with a harmonic velocity about a constant mean velocity. Non-linearity has been introduced by including the non-linear strain to the analysis. Dynamic model is obtained by Euler-Bernoulli beam assumption and modal expansion method. Also, the effects of rotary inertia, axial force, and associated boundary conditions of the dynamic model were analyzed. Since the complex boundary value problem cannot be solved analytically, the multiple scale method is utilized to obtain an approximate solution. Finally, the effects of several conditions on the differences among the behavior of the non-linear term, mean velocity on natural frequencies and the system stability are discussed.

Keywords: Non-linear vibration, stability, axially moving beam, bifurcation, multiple scales method.

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Authors: Alpana Tiwari, N. K. Gaur

Abstract:

We have incorporated the translational rotational (TR) coupling effects in the framework of three body force shell model (TSM) to develop an extended TSM (ETSM). The dynamical matrix of ETSM has been applied to compute the phonon frequencies of orientationally disordered mixed crystal (ND4Br)x(KBr)1-x in (q00), (qq0) and (qqq) symmetry directions for compositions 0.10≤x≤0.50 at T=300K.These frequencies are plotted as a function of wave vector k. An unusual acoustic mode softening is found along symmetry directions (q00) and (qq0) as a result of translation-rotation coupling.

Keywords: Orientational glass, phonons, TR-coupling.

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Authors: J. Urbánek Jiří, Krahulec Josef, Johanidesová Jitka, F. Urbánek Jiří

Abstract:

This paper deals with using of prevailing operation system MS Office (SmartArt...) for mathematical models, using DYVELOP (Dynamic Vector Logistics of Processes) method. It serves for crisis situations investigation and modelling within the organizations of critical infrastructure. In first part of paper, it will be introduced entities, operators, and actors of DYVELOP method. It uses just three operators of Boolean algebra and four types of the entities: the Environments, the Process Systems, the Cases, and the Controlling. The Process Systems (PrS) have five “brothers”: Management PrS, Transformation PrS, Logistic PrS, Event PrS and Operation PrS. The Cases have three “sisters”: Process Cell Case, Use Case, and Activity Case. They all need for the controlling of their functions special Ctrl actors, except ENV – it can do without Ctrl. Model´s maps are named the Blazons and they are able mathematically - graphically express the relationships among entities, actors and processes. In second part of this paper, the rich blazons of DYVELOP method will be used for the discovering and modelling of the cycling cases and their phases. The blazons need live PowerPoint presentation for better comprehension of this paper mission. The crisis management of energetic crisis infrastructure organization is obliged to use the cycles for successful coping of crisis situations. Several times cycling of these cases is necessary condition for the encompassment for both emergency events and the mitigation of organization´s damages. Uninterrupted and continuous cycling process brings for crisis management fruitfulness and it is good indicator and controlling actor of organizational continuity and its sustainable development advanced possibilities. The research reliable rules are derived for the safety and reliable continuity of energetic critical infrastructure organization in the crisis situation.

Keywords: Blazons, computational assistance, DYVELOP method, critical infrastructure.

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Authors: T. Tanitteerapan, E.Thanpo

Abstract:

This paper, a simple continuous conduction mode (CCM) pulse-width-modulated (PWM) controller for high power factor boost converters is introduced. The duty ratios were obtained by the comparison of a sensed signal from inductor current or switch current and a negative slope ramp carrier waveform in each switching period. Due to the proposed control requires only the inductor current or switch current sensor and the output voltage sensor, its circuit implementation was very simple. To verify the proposed control, the circuit experimentation of a 350 W boost converter with the proposed control was applied. From the results, the input current waveform was shaped to be closely sinusoidal, implying high power factor and low harmonics.

Keywords: High power factor converters, boost converters, low harmonic rectifiers, power factor correction, and current control.

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Authors: Cai-Wan Chang-Jian

Abstract:

This study presents a systematic analysis of the dynamic behaviors of a gear-bearing system with porous squeeze film damper (PSFD) under nonlinear suspension, nonlinear oil-film force and nonlinear gear meshing force effect. It can be found that the system exhibits very rich forms of sub-harmonic and even the chaotic vibrations. The bifurcation diagrams also reveal that greater values of permeability may not only improve non-periodic motions effectively, but also suppress dynamic amplitudes of the system. Therefore, porous effect plays an important role to improve dynamic stability of gear-bearing systems or other mechanical systems. The results presented in this study provide some useful insights into the design and development of a gear-bearing system for rotating machinery that operates in highly rotational speed and highly nonlinear regimes.

Keywords: Gear, PSFD, bifurcation, chaos.

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Authors: R. K. Apalowo, D. Chronopoulos

Abstract:

A Finite Element (FE) based scheme is presented for quantifying guided wave interaction with Localised Nonlinear Structural Damage (LNSD) within structures of arbitrary layering and geometric complexity. The through-thickness mode-shape of the structure is obtained through a wave and finite element method. This is applied in a time domain FE simulation in order to generate time harmonic excitation for a specific wave mode. Interaction of the wave with LNSD within the system is computed through an element activation and deactivation iteration. The scheme is validated against experimental measurements and a WFE-FE methodology for calculating wave interaction with damage. Case studies for guided wave interaction with crack and delamination are presented to verify the robustness of the proposed method in classifying and identifying damage.

Keywords: Layered Structures, nonlinear ultrasound, wave interaction with nonlinear damage, wave finite element, finite element.

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Authors: Abdulaziz Alsadhan, Naveed Khan

Abstract:

In recent years intrusions on computer network are the major security threat. Hence, it is important to impede such intrusions. The hindrance of such intrusions entirely relies on its detection, which is primary concern of any security tool like Intrusion detection system (IDS). Therefore, it is imperative to accurately detect network attack. Numerous intrusion detection techniques are available but the main issue is their performance. The performance of IDS can be improved by increasing the accurate detection rate and reducing false positive. The existing intrusion detection techniques have the limitation of usage of raw dataset for classification. The classifier may get jumble due to redundancy, which results incorrect classification. To minimize this problem, Principle component analysis (PCA), Linear Discriminant Analysis (LDA) and Local Binary Pattern (LBP) can be applied to transform raw features into principle features space and select the features based on their sensitivity. Eigen values can be used to determine the sensitivity. To further classify, the selected features greedy search, back elimination, and Particle Swarm Optimization (PSO) can be used to obtain a subset of features with optimal sensitivity and highest discriminatory power. This optimal feature subset is used to perform classification. For classification purpose, Support Vector Machine (SVM) and Multilayer Perceptron (MLP) are used due to its proven ability in classification. The Knowledge Discovery and Data mining (KDD’99) cup dataset was considered as a benchmark for evaluating security detection mechanisms. The proposed approach can provide an optimal intrusion detection mechanism that outperforms the existing approaches and has the capability to minimize the number of features and maximize the detection rates.

Keywords: Particle Swarm Optimization (PSO), Principle component analysis (PCA), Linear Discriminant Analysis (LDA), Local Binary Pattern (LBP), Support Vector Machine (SVM), Multilayer Perceptron (MLP).

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Authors: A. Diet, M. Villegas, G. Baudoin

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This work concerns the measurements of a Bulk Acoustic Waves (BAW) emission filter S parameters and compare with prototypes simulated types. Thanks to HP-ADS, a co-simulation of filters- characteristics in a digital radio-communication chain is performed. Four cases of modulation schemes are studied in order to illustrate the impact of the spectral occupation of the modulated signal. Results of simulations and co-simulation are given in terms of Error Vector Measurements to be useful for a general sensibility analysis of 4th/3rd Generation (G.) emitters (wideband QAM and OFDM signals)

Keywords: RF architectures, BAW filters.

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Authors: Hassan Jassim Motlak

Abstract:

A novel design technique employing CMOS Current Feedback Operational Amplifier (CFOA) is presented. The feature of consumption very low power in designing pseudo-OTA is used to decreasing the total power consumption of the proposed CFOA. This design approach applies pseudo-OTA as input stage cascaded with buffer stage. Moreover, the DC input offset voltage and harmonic distortion (HD) of the proposed CFOA are very low values compared with the conventional CMOS CFOA due to the symmetrical input stage. P-Spice simulation results are obtained using 0.18μm MIETEC CMOS process parameters and supply voltage of ±1.2V, 50μA biasing current. The p-spice simulation shows excellent improvement of the proposed CFOA over existing CMOS CFOA. Some of these performance parameters, for example, are DC gain of 62. dB, openloop gain bandwidth product of 108 MHz, slew rate (SR+) of +71.2V/μS, THD of -63dB and DC consumption power (PC) of 2mW.

Keywords: Pseudo-OTA used CMOS CFOA, low power CFOA, high-performance CFOA, novel CFOA.

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Authors: Li Feng

Abstract:

We investigate the planar quasi-septic non-analytic systems which have a center-focus equilibrium at the origin and whose angular speed is constant. The system could be changed into an analytic system by two transformations, with the help of computer algebra system MATHEMATICA, the conditions of uniform isochronous center are obtained.

Keywords: Non-analytic, center–focus problem, Lyapunov constant, uniform isochronous center.

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Authors: Ching-Shoei Chiang, Sheng-Hsin Tsai, James Chen

Abstract:

The PH curve can be constructed by given parameters, but the shape of the curve is not so easy to image from the value of the parameters. On the contract, Bézier curve can be constructed by the control polygon, and from the control polygon, we can image the figure of the curve. In this paper, we want to use the hodograph of Bézier curve to construct PH curve by selecting part of the control vectors, and produce other control vectors, so the property of PH curve exists.

Keywords: PH curve, hodograph, Bézier curve.

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Authors: Moustafa Ahmed, Ahmed Bakry, Fumio Koyama

Abstract:

We report on the use of strong external optical feedback to enhance the modulation response of semiconductor lasers over a frequency passband around modulation frequencies higher than 60 GHz. We show that this modulation enhancement is a type of photon-photon resonance (PPR) of oscillating modes in the external cavity formed between the laser and the external reflector. The study is based on a time-delay rate equation model that takes into account both the strong feedback and multiple reflections in the external cavity. We examine the harmonic and intermodulation distortions associated with single and two-tone modulations in the mm-wave band of the resonant modulation. We show that compared with solitary lasers modulated around the carrier-photon resonance frequency, the present mm-wave modulated signal has lower distortions.

Keywords: Distortion, intensity modulation, optical feedback, semiconductor laser.

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Authors: Melih Turgut, José Luis López-Bonilla, Süha Yılmaz

Abstract:

The aim of this paper is to determine Frenet-Serret invariants of non-null curves in Lorentzian 5-space. First, we define a vector product of four vectors, by this way, we present a method to calculate Frenet-Serret invariants of the non-null curves. Additionally, an algebraic example of presented method is illustrated.

Keywords: Lorentzian 5-space, Frenet-Serret Invariants, Nonnull Curves

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Authors: Suprijanto, Linda Sari, Vebi Nadhira , IGN. Merthayasa. Farida I.M

Abstract:

Detection of human emotions has many potential applications. One of application is to quantify attentiveness audience in order evaluate acoustic quality in concern hall. The subjective audio preference that based on from audience is used. To obtain fairness evaluation of acoustic quality, the research proposed system for multimodal emotion detection; one modality based on brain signals that measured using electroencephalogram (EEG) and the second modality is sequences of facial images. In the experiment, an audio signal was customized which consist of normal and disorder sounds. Furthermore, an audio signal was played in order to stimulate positive/negative emotion feedback of volunteers. EEG signal from temporal lobes, i.e. T3 and T4 was used to measured brain response and sequence of facial image was used to monitoring facial expression during volunteer hearing audio signal. On EEG signal, feature was extracted from change information in brain wave, particularly in alpha and beta wave. Feature of facial expression was extracted based on analysis of motion images. We implement an advance optical flow method to detect the most active facial muscle form normal to other emotion expression that represented in vector flow maps. The reduce problem on detection of emotion state, vector flow maps are transformed into compass mapping that represents major directions and velocities of facial movement. The results showed that the power of beta wave is increasing when disorder sound stimulation was given, however for each volunteer was giving different emotion feedback. Based on features derived from facial face images, an optical flow compass mapping was promising to use as additional information to make decision about emotion feedback.

Keywords: Multimodal Emotion Detection, EEG, Facial Image, Optical Flow, compass mapping, Brain Wave

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Authors: Abdullah E. Al-Mazrooei

Abstract:

In this paper, we present a new kind of the bilinear systems in the form of state space model. The evolution of this system depends on the product of state vector by its self. The well known Lotak Volterra and Lorenz models are special cases of this new model. We also present here a generalization of Kalman filter which is suitable to work with the new bilinear model. An application to real measurements is introduced to illustrate the efficiency of the proposed algorithm.

Keywords: Bilinear systems, state space model, Kalman filter.

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Authors: S. Rozhkova, O. Rozhkova, A. Harlova, V. Lasukov

Abstract:

We have conducted the optimal synthesis of rootmean- squared objective filter to estimate the state vector in the case if within the observation channel with memory the anomalous noises with unknown mathematical expectation are complement in the function of the regular noises. The synthesis has been carried out for linear stochastic systems of continuous - time.

Keywords: Mathematical expectation, filtration, anomalous noise, memory.

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Authors: Aimeng Wang, Dejun Ma, Hui Wang

Abstract:

The paper presents a detailed calculation of characteristic of five different topology permanent magnet machines for high performance traction including hybrid -electric vehicles using finite element analysis (FEA) method. These machines include V-shape single layer interior PM, W-shape single-layer interior PM, Segment interior PM and surface PM on the rotor and with distributed winding on the stator. The performance characteristics which include the back-emf voltage and its harmonic, magnet mass, iron loss and ripple torque are compared and analyzed. One of a 7.5kW IPM prototype was tested and verified finite-element analysis results. The aim of the paper is given some guidance and reference for machine designer which are interested in IPM machine selection for high performance traction application.

Keywords: Interior permanent magnet machine, finite-element analysis (FEA), five topologies, electric vehicle.

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Authors: Rekik Rima, Aouachria Mekki

Abstract:

We study the movement of a two-level atom in interaction with time dependent nonuniform magnetic filed using the path integral formalism. The propagator is first written in the standard form by replacing the spin by a unit vector aligned along the polar and azimuthal directions. Then it is determined exactly using perturbation methods. Thus the Rabi formula of the system are deduced.

Keywords: Path integral, Formalism, Propagator, Transition probability.

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Authors: Labar Hocine, Dgeghader Yacine, Kelaiaia Mounia Samira, Bounaya Kamel

Abstract:

To maximise furnace production it-s necessary to optimise furnace control, with the objectives of achieving maximum power input into the melting process, minimum network distortion and power-off time, without compromise on quality and safety. This can be achieved with on the one hand by an appropriate electrode control and on the other hand by a minimum of AC transformer switching. Electrical arc is a stochastic process; witch is the principal cause of power quality problems, including voltages dips, harmonic distortion, unbalance loads and flicker. So it is difficult to make an appropriate model for an Electrical Arc Furnace (EAF). The factors that effect EAF operation are the melting or refining materials, melting stage, electrode position (arc length), electrode arm control and short circuit power of the feeder. So arc voltages, current and power are defined as a nonlinear function of the arc length. In this article we propose our own empirical function of the EAF and model, for the mean stages of the melting process, thanks to the measurements in the steel factory.

Keywords: Modelling, electrical arc, melting, power, EAF, steel.

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Authors: Chun-Lang Chang

Abstract:

According to the statistics, the prevalence of congenital hearing loss in Taiwan is approximately six thousandths; furthermore, one thousandths of infants have severe hearing impairment. Hearing ability during infancy has significant impact in the development of children-s oral expressions, language maturity, cognitive performance, education ability and social behaviors in the future. Although most children born with hearing impairment have sensorineural hearing loss, almost every child more or less still retains some residual hearing. If provided with a hearing aid or cochlear implant (a bionic ear) timely in addition to hearing speech training, even severely hearing-impaired children can still learn to talk. On the other hand, those who failed to be diagnosed and thus unable to begin hearing and speech rehabilitations on a timely manner might lose an important opportunity to live a complete and healthy life. Eventually, the lack of hearing and speaking ability will affect the development of both mental and physical functions, intelligence, and social adaptability. Not only will this problem result in an irreparable regret to the hearing-impaired child for the life time, but also create a heavy burden for the family and society. Therefore, it is necessary to establish a set of computer-assisted predictive model that can accurately detect and help diagnose newborn hearing loss so that early interventions can be provided timely to eliminate waste of medical resources. This study uses information from the neonatal database of the case hospital as the subjects, adopting two different analysis methods of using support vector machine (SVM) for model predictions and using logistic regression to conduct factor screening prior to model predictions in SVM to examine the results. The results indicate that prediction accuracy is as high as 96.43% when the factors are screened and selected through logistic regression. Hence, the model constructed in this study will have real help in clinical diagnosis for the physicians and actually beneficial to the early interventions of newborn hearing impairment.

Keywords: Data mining, Hearing impairment, Logistic regression analysis, Support vector machines

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Authors: Houda Bdiri Gabbouj, Néjib Hassen, Kamel Besbes

Abstract:

This paper presents a low-voltage low-power differential linear transconductor with near rail-to-rail input swing. Based on the current-mirror OTA topology, the proposed transconductor combines the Flipped Voltage Follower (FVF) technique to linearize the transconductor behavior that leads to class- AB linear operation and the virtual transistor technique to lower the effective threshold voltages of the transistors which offers an advantage in terms of low supply requirement. Design of the OTA has been discussed. It operates at supply voltages of about ±0.8V. Simulation results for 0.18μm TSMC CMOS technology show a good input range of 1Vpp with a high DC gain of 81.53dB and a total harmonic distortion of -40dB at 1MHz for an input of 1Vpp. The main aim of this paper is to present and compare new OTA design with high transconductance, which has a potential to be used in low voltage applications.

Keywords: Amplifier class AB, current mirror, flipped voltage follower, low voltage.

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Authors: A. Ourici

Abstract:

Doubly fed induction machines DFIM are used mainly for wind energy conversion in MW power plants. This paper presents a new strategy of field oriented control ,it is based on the principle of a double flux orientation of stator and rotor at the same time. Therefore, the orthogonality created between the two oriented fluxes, which must be strictly observed, leads to generate a linear and decoupled control with an optimal torque. The obtained simulation results show the feasibility and the effectiveness of the suggested method.

Keywords: Doubly fed induction machine, double fluxorientation control , vector control , PWM inverter.

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Authors: Ling-fei Xu, Qi Zhao, Yan-ru Chen, Mu-chun Zhou, Meng Zhang, Shi-xue Xu

Abstract:

SVM ( Support Vector Machine ) is a new method in the artificial neural network ( ANN ). In the steel making, how to use computer to predict the end point of BOF accuracy is a great problem. A lot of method and theory have been claimed, but most of the results is not satisfied. Now the hot topic in the BOF end point predicting is to use optical way the predict the end point in the BOF. And we found that there exist some regular in the characteristic curve of the flame from the mouse of pudding. And we can use SVM to predict end point of the BOF, just single spectrum intensity should be required as the input parameter. Moreover, its compatibility for the input space is better than the BP network.

Keywords: SVM, predict, BOF, single spectrum intensity.

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Authors: Swathi Ganesan, Nalinda Somasiri, Rebecca Jeyavadhanam, Gayathri Karthick

Abstract:

The COVID-19 crisis presents a substantial and critical hazard to worldwide health. Since the occurrence of the disease in late January 2020 in the UK, the number of infected people confirmed to acquire the illness has increased tremendously across the country, and the number of individuals affected is undoubtedly considerably high. The purpose of this research is to figure out a predictive machine learning (ML) archetypal that could forecast the COVID-19 cases within the UK. This study concentrates on the statistical data collected from 31st January 2020 to 31st March 2021 in the United Kingdom. Information on total COVID-19 cases registered, new cases encountered on a daily basis, total death registered, and patients’ death per day due to Coronavirus is collected from World Health Organization (WHO). Data preprocessing is carried out to identify any missing values, outliers, or anomalies in the dataset. The data are split into 8:2 ratio for training and testing purposes to forecast future new COVID-19 cases. Support Vector Machine (SVM), Random Forest (RF), and linear regression (LR) algorithms are chosen to study the model performance in the prediction of new COVID-19 cases. From the evaluation metrics such as r-squared value and mean squared error, the statistical performance of the model in predicting the new COVID-19 cases is evaluated. RF outperformed the other two ML algorithms with a training accuracy of 99.47% and testing accuracy of 98.26% when n = 30. The mean square error obtained for RF is 4.05e11, which is lesser compared to the other predictive models used for this study. From the experimental analysis, RF algorithm can perform more effectively and efficiently in predicting the new COVID-19 cases, which could help the health sector to take relevant control measures for the spread of the virus.

Keywords: COVID-19, machine learning, supervised learning, unsupervised learning, linear regression, support vector machine, random forest.

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Authors: M. Hussain, Aqsa Farooq

Abstract:

Let G = (V,E) be a connected graph and distance between any two vertices a and b in G is a−b geodesic and is denoted by d(a, b). A set of vertices W resolves a graph G if each vertex is uniquely determined by its vector of distances to the vertices in W. A metric dimension of G is the minimum cardinality of a resolving set of G. In this paper line graph of honeycomb network has been derived and then we calculated the metric dimension on line graph of honeycomb network.

Keywords: Resolving set, metric dimension, honeycomb network, line graph.

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Authors: P. Meesuk, T. Kulworawanichpong, P. Pao-la-or

Abstract:

This paper proposes a set of quasi-static mathematical model of magnetic fields caused by high voltage conductors of distribution transformer by using a set of second-order partial differential equation. The modification for complex magnetic field analysis and time-harmonic simulation are also utilized. In this research, transformers were study in both balanced and unbalanced loading conditions. Computer-based simulation utilizing the threedimensional finite element method (3-D FEM) is exploited as a tool for visualizing magnetic fields distribution volume a distribution transformer. Finite Element Method (FEM) is one among popular numerical methods that is able to handle problem complexity in various forms. At present, the FEM has been widely applied in most engineering fields. Even for problems of magnetic field distribution, the FEM is able to estimate solutions of Maxwell-s equations governing the power transmission systems. The computer simulation based on the use of the FEM has been developed in MATLAB programming environment.

Keywords: Distribution Transformer, Magnetic Field, Load Unbalance, 3-D Finite Element Method (3-D FEM)

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Authors: Nebi Gedik, Ayten Atasoy

Abstract:

This paper investigates successful sub-bands of wave atom transform via classification of mammograms, when the coefficients of sub-bands are used as features. A computer-aided diagnosis system is constructed by using wave atom transform, support vector machine and k-nearest neighbor classifiers. Two-class classification is studied in detail using two data sets, separately. The successful sub-bands are determined according to the accuracy rates, coefficient numbers, and sensitivity rates.

Keywords: Breast cancer, wave atom transform, SVM, k-NN.

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Authors: Ibrahim Abdul Razak, Suhana Arshad, Nur Rafikah Razali, Azhar Abdul Rahman, Mohd Sukeri Mohd Yusof

Abstract:

Theoretical investigations are performed by DFT method of B3LYP/6-31G+(2d,p) and B3LYP/6-311G+(2d,p) basis sets for three carbonyl thiourea compounds, namely N-[(2,6-Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound I), N-[(3-Ethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound II) and 2,2-Diphenyl-N-{[2-(trifluoromethyl)phenyl]carbamothioyl}acetamide (Compound III). Theoretical calculations for bond parameters, harmonic vibration frequencies and isotropic chemical shifts are in good agreement with the experimental results. The calculated molecular vibrations show good correlation values, which are 0.998 and 0.999 with the experimental data. The energy gap for compounds I, II and III calculated at B3LYP/6-31G+(2d,p) basis set are 4.455866117, 4.297495791 and 4.313550514 eV respectively, while for B3LYP/6-311G+(2d,p) basis set the energy gap obtained are 4.453689205 (Compound I), 4.311373603 (Compound II) and 4.315727426 (Compound III) eV.

Keywords: Crystallization, DFT studies, Spectroscopic Analysis, Thiourea.

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