Search results for: Harmonic compensation

Authors: Ju-Chun Chien

Abstract:

The validity of Herzberg-s Two-Factor Theory of Motivation was tested empirically by surveying 2372 chemical fiber employees in 2012. In the valid sample of 1875 respondents, the degree of overall job satisfaction was more than moderate. The most highly valued components of job satisfaction were: “corporate image," “collaborative working atmosphere," and “supervisor-s expertise"; whereas the lowest mean score was 34.65 for “job rotation and promotion." The top three job retention options rated by the participants were “good image of the enterprise," “good compensation," and “workplace is close to my residence." The overall evaluation of the level of thriving facilitation workplace reached almost to “mostly agree." For those participants who chose at least one motivator as their job retention options had significantly greater job satisfaction than those who chose only hygiene factors as their retention options. Therefore, Herzberg-s Two-Factor Theory of Motivation was proven valid in this study.

Keywords: Employee job satisfaction, Job retention, Traditional business, Two-factor theory of motivation.

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Authors: Phong Tran

Abstract:

A research effort to find the reality of the business of Japan-s software globalization of enterprise-level business software systems has found that while the number of Japan-made enterpriselevel software systems is comparable with those of the other G7 countries, the business is limited to the East and Southeast Asian markets. This indicates that this business has a problem in the European and USA markets. Based on the knowledge that the research has established, the research concludes that the communication problems arise from the lack of individualists' communication styles and foreign language skills in Japan's software globalization is compensated by similarities in certain Japanese cultural factors and Japan's cultural power in the East and Southeast Asian markets and that this business does not have this compensation factor in the European and American markets due to dissimilarities and no cultural power.

Keywords: Cultural factors, global business, Japan, software globalization.

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Authors: Mahdi Zolfaghari, Seyed Hossein Hosseinian, Hossein Askarian Abyaneh, Mehrdad Abedi

Abstract:

This paper presents a virtual active power filter (VAPF) using vehicle to grid (V2G) technology to maintain power quality requirements. The optimal discrete operation of the power converter of electric vehicle (EV) is based on recognizing desired switching states using the model predictive control (MPC) algorithm. A fast dynamic response, lower total harmonic distortion (THD) and good reference tracking performance are realized through the presented control strategy. The simulation results using MATLAB/Simulink validate the effectiveness of the scheme in improving power quality as well as good dynamic response in power transferring capability.

Keywords: Virtual active power filter, V2G technology, model predictive control, electric vehicle, power quality.

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Authors: P. Saravanan, A. Vasumathi

Abstract:

The authors conducted a study for the sample size of 75 HR managers from an Indian IT company through systematic sampling method. This study identifies that the female employees are facing lesser conflict than the male employees against their managers within the organization. There is a positive correlation between gender and conflict management with the superior towards the work. There is a significant variance between age and response towards appraisal system, succession planning and employee engagement. The education qualification plays a major role in determining the compensation factor for the employees working in the organization. The study determines the impact of demographic profile on strategic HRM practices and its challenges faced by HR managers in IT firm, India.

Keywords: Strategic Human resource management, Change agent, Employee engagement, Performance management, Succession planning and Conflict management.

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Authors: Ehsan Shahrabian, Ali Soleymani

Abstract:

Several yield-based stress indices have been developed that may be more applicable to work on drought tolerance. In this study, we investigate possibility of using stress susceptibility index (SSI), tolerance index (TOL), yield stability index (YSI), yield index (YI), stress tolerance index (STI), geometric mean productivity (GMP), harmonic mean (HARM), mean productivity (MP) to identify genotypic performance of some maize cultivars under normal and stressed condition. The results indicate that it was possible to identify superior genotypes for drought tolerance based on their stress indices and generally SSI indices which showed the lowest negative correlation with dry matter yield can be used as the best index for maize breeding programs to introduce drought tolerant hybrids. It was found that SC 647 showed the best behavior under drought stress condition based on TOL and SSI. A higher STI, GMP, and HARM values were attained for ko_6. It can be suggested that ko₆ should be cultivated in moderate stressful environment of Iran.

Keywords: Index, productivity, stress, susceptibility tolerance, yield.

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Authors: S. Tupsie, A. Isaramongkolrak, P. Pao-la-or

Abstract:

This paper presents the mathematical model of electric field and magnetic field in transmission system, which performs in second-order partial differential equation. This research has conducted analyzing the electromagnetic field radiating to atmosphere around the transmission line, when there is the transmission line transposition in case of long distance distribution. The six types of 500 kV transposed HV transmission line with double circuit will be considered. The computer simulation is applied finite element method that is developed by MATLAB program. The problem is considered to two dimensions, which is time harmonic system with the graphical performance of electric field and magnetic field. The impact from simulation of six types long distance distributing transposition will not effect changing of electric field and magnetic field which surround the transmission line.

Keywords: Transposition, Electromagnetic Field, Finite Element Method (FEM), Transmission Line, Computer Simulation

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Authors: Smko Zangana, Ergun Ercelebi

Abstract:

The alternating current is the main power in all industries and other aspects especially for the short and mid distances, but as far as long a distance which exceeds 500 KMs, using the alternating current technically will face many difficulties and more costs because it's difficult to control the current and also other restrictions. Therefore, recently those reasons led to building transmission lines HVDC to transmit power for long distances. This document presents technical comparison and assessments for power transmission system among distances either ways and studying the stability of the system regarding the proportion of losses in the actual power sent and received between both sides in different systems and also categorizing filters used in the HVDC system and its impact and effect on reducing Harmonic in the power transmission. MATLAB /Simulink simulation software is used to simulate both HVAC & HVDC power transmission system topologies.

Keywords: HVAC power system, HVDC power system, power system simulation (MATLAB), the alternating current, voltage stability.

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Authors: Slim Yacoub, Kosai Raoof

Abstract:

The aim of this study was to remove the two principal noises which disturb the surface electromyography signal (Diaphragm). These signals are the electrocardiogram ECG artefact and the power line interference artefact. The algorithm proposed focuses on a new Lean Mean Square (LMS) Widrow adaptive structure. These structures require a reference signal that is correlated with the noise contaminating the signal. The noise references are then extracted : first with a noise reference mathematically constructed using two different cosine functions; 50Hz (the fundamental) function and 150Hz (the first harmonic) function for the power line interference and second with a matching pursuit technique combined to an LMS structure for the ECG artefact estimation. The two removal procedures are attained without the use of supplementary electrodes. These techniques of filtering are validated on real records of surface diaphragm electromyography signal. The performance of the proposed methods was compared with already conducted research results.

Keywords: Surface EMG, Adaptive, Matching Pursuit, Powerline interference.

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Authors: Hossein Shahinzadeh, Ladan Darougaran, Ebrahim Jalili Sani, Hamed Yavari, Mahdi Mozaffari Legha

Abstract:

This paper present a new method for design of power system stabilizer (PSS) based on sliding mode control (SMC) technique. The control objective is to enhance stability and improve the dynamic response of the multi-machine power system. In order to test effectiveness of the proposed scheme, simulation will be carried out to analyze the small signal stability characteristics of the system about the steady state operating condition following the change in reference mechanical torque and also parameters uncertainties. For comparison, simulation of a conventional control PSS (lead-lag compensation type) will be carried out. The main approach is focusing on the control performance which later proven to have the degree of shorter reaching time and lower spike.

Keywords: Power system stabilizer (PSS), multi-machine power system, sliding mode control

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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

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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: Jin-Wei Liang, Hung-Yi Chen, Lung Lin

Abstract:

In this paper feedforward controller is designed to eliminate nonlinear hysteresis behaviors of a piezoelectric stack actuator (PSA) driven system. The control design is based on inverse Prandtl-Ishlinskii (P-I) hysteresis model identified using particle swarm optimization (PSO) technique. Based on the identified P-I model, both the inverse P-I hysteresis model and feedforward controller can be determined. Experimental results obtained using the inverse P-I feedforward control are compared with their counterparts using hysteresis estimates obtained from the identified Bouc-Wen model. Effectiveness of the proposed feedforward control scheme is demonstrated. To improve control performance feedback compensation using traditional PID scheme is adopted to integrate with the feedforward controller. 

Keywords: The Bouc-Wen hysteresis model, Particle swarm optimization, Prandtl-Ishlinskii model.

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Authors: Antonis Constantinides, Christos Yiallouras, Christakis Damianou

Abstract:

The application of today's semiconductor transistors in high power UHF DVB-T linear amplifiers has evolved significantly by utilizing LDMOS technology. This fact provides engineers with the option to design a single transistor signal amplifier which enables output power and linearity that was unobtainable previously using bipolar junction transistors or later type first generation MOSFETS. The quiescent current stability in terms of thermal variations of the LDMOS guarantees a robust operation in any topology of DVB-T signal amplifiers. Otherwise, progressively uncontrolled heat dissipation enhancement on the LDMOS case can degrade the amplifier’s crucial parameters in regards to the gain, linearity and RF stability, resulting in dysfunctional operation or a total destruction of the unit. This paper presents one more sophisticated approach from the traditional biasing circuits used so far in LDMOS DVB-T amplifiers. It utilizes a microprocessor control technology, providing stability in topologies where IDQ must be perfectly accurate.

Keywords: Amplifier, DVB-T, LDMOS, MOSFETS.

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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: Alexander Schulz, Ingrid Rottensteiner, Manfred Neumann, Michael Wehse, Johann Wassermann

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Self-sensing estimates the air gap within an electro magnetic path by analyzing the bearing coil current and/or voltage waveform. The self-sensing concept presented in this paper has been developed within the research project “Active Magnetic Bearings with Supreme Reliability" and is used for position sensor fault detection. Within this new concept gap calculation is carried out by an alldigital analysis of the digitized coil current and voltage waveform. For analysis those time periods within the PWM period are used, which give the best results. Additionally, the concept allows the digital compensation of nonlinearities, for example magnetic saturation, without degrading signal quality. This increases the accuracy and robustness of the air gap estimation and additionally reduces phase delays. Beneath an overview about the developed concept first measurement results are presented which show the potential of this all-digital self-sensing concept.

Keywords: digital signal analysis, active magnetic bearing, reliability, fault detection.

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Authors: Nora Yusma Bte Mohamed Yusoff, Hussain Ali Bekhet

Abstract:

The rationalization of a gradual subsidies reforms plan has been set out by the Malaysian government to achieve the high-income nation target. This paper attempts to analyze the impacts of energy subsidy reform policy on fiscal deficit and macroeconomics variables in Malaysia. The Computable General Equilibrium (CGE) Model is employed. Three simulations based on different groups of scenarios have been developed. Importantly, the overall results indicate that removal of fuel subsidy has significantly improved the real GDP and reduced the government fiscal deficit. On the other hand, the removal of the fuel subsidy has increased most of the local commodity prices, especially energy commodities. The findings of the study could provide some imperative inputs for policy makers, especially to identify the right policy mechanism. This is especially ensures the subsidy savings from subsidy removal could be transferred back into the domestic economy in the form of infrastructure development, compensation and increases in others sector output contributions towards a sustainable economic growth.

Keywords: CGE, deficit, energy, reform, subsidy.

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Authors: Pushkar Tripathi, Abhishek Sharma, G. N. Pillai, Indira Gupta

Abstract:

This paper presents a new approach for the protection of Thyristor-Controlled Series Compensator (TCSC) line using Support Vector Machine (SVM). One SVM is trained for fault classification and another for section identification. This method use three phase current measurement that results in better speed and accuracy than other SVM based methods which used single phase current measurement. This makes it suitable for real-time protection. The method was tested on 10,000 data instances with a very wide variation in system conditions such as compensation level, source impedance, location of fault, fault inception angle, load angle at source bus and fault resistance. The proposed method requires only local current measurement.

Keywords: Fault Classification, Section Identification, Feature Selection, Support Vector Machine (SVM), Thyristor-Controlled Series Compensator (TCSC)

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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: 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: 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: 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: P. Nagendra, S. Halder nee Dey, S. Paul, T. Datta

Abstract:

This paper presents a methodology to assess the voltage stability status combined with optimal power flow technique using an instantaneous two-bus equivalent model of power system incorporating static var compensator (SVC) and thyristor controlled series compensator (TCSC) controllers. There by, a generalized global voltage stability indicator being developed has been applied to a robust practical Indian Eastern Grid 203-bus system. Simulation results have proved that the proposed methodology is promising to assess voltage stability of any power system at any operating point in global scenario. Voltage stability augmentation with the application of SVC at the weakest bus and TCSC at critical line connected to the weakest bus is compared with the system having no compensation. In the proposed network equivalent model the generators have been modeled more accurately considering economic criteria.

Keywords: Equivalent two-bus model, global voltage security indicator, optimal power flow, SVC, TCSC.

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Authors: J. Chelladurai, G. Saravana Ilango, C. Nagamani, S. Senthil Kumar

Abstract:

Pulse width modulation (PWM) techniques have been the subject of intensive research for different industrial and power sector applications. A large variety of methods, different in concept and performance, have been newly developed and described. This paper analyzes the comparative merits of Sinusoidal Pulse Width Modulation (SPWM) and Space Vector Pulse Width Modulation (SVPWM) techniques and the suitability of these techniques in a Shunt Active Filter (SAF). The objective is to select the scheme that offers effective utilization of DC bus voltage and also harmonic reduction at the input side. The effectiveness of the PWM techniques is tested in the SAF configuration with a non linear load. The performance of the SAF with the SPWM and (SVPWM) techniques are compared with respect to the THD in source current. The study reveals that in the context of closed loop SAF control with the SVPWM technique there is only a minor improvement in THD. The utilization of the DC bus with SVPWM is also not significant compared to that with SPWM because of the non sinusoidal modulating signal from the controller in SAF configuration.

Keywords: Voltage source inverter, Shunt active filter, SPWM, SVPWM, Matlab/SIMULINK.

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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: 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: Reza Sedaghati, Mojtaba Hakimzadeh, Mohammad Hasan Raouf, Mostafa Mirzadeh

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Nowadays the growth of distributed generation within the bulk power system is feasible by using the optimal control of the transmission lines power flow. Static Synchronous Compensators (STATCOM) is effective for improving voltage stability but it can only exchange reactive power with the power grid. The integration of Superconducting Magnetic Energy Storage (SMES) with a STATCOM can extend the traditional STATCOM capabilities to four-quadrant bulk power system power flow control and providing exchange both the active and reactive power related to the STATCOM with the ac network. This paper shows how the SMES system can be connected to the ac system via the DC bus of a STATCOM and also analyzes how the integration of STATCOM and SMES allows the bus voltage regulation and power oscillation damping (POD) to be achieved simultaneously. The dynamic performance of the integrated STATCOM-SMES is evaluated through simulation by using PSCAD/EMTDC software and the compensation effectiveness of this integrated compensator is shown.

Keywords: STATCOM-SMES compensator, Power Oscillation Damping (POD), stabilizing, signal, voltage.

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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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