Search results for: energy method

Authors: Amir Badkoubeh, Guchuan Zhu

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This paper addresses the problem of asymptotic tracking control of a linear parabolic partial differential equation with indomain point actuation. As the considered model is a non-standard partial differential equation, we firstly developed a map that allows transforming this problem into a standard boundary control problem to which existing infinite-dimensional system control methods can be applied. Then, a combination of energy multiplier and differential flatness methods is used to design an asymptotic tracking controller. This control scheme consists of stabilizing state-feedback derived from the energy multiplier method and feed-forward control based on the flatness property of the system. This approach represents a systematic procedure to design tracking control laws for a class of partial differential equations with in-domain point actuation. The applicability and system performance are assessed by simulation studies.

Keywords: Tracking Control, In-domain point actuation, PartialDifferential Equations.

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Authors: Aumnad Phdungsilp, Teeradej Wuttipornpun

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Decision support based upon risk analysis into comparison of the electricity generation from different renewable energy technologies can provide information about their effects on the environment and society. The aim of this paper is to develop the assessment framework regarding risks to health and environment, and the society-s benefits of the electric power plant generation from different renewable sources. The multicriteria framework to multiattribute risk analysis technique and the decision analysis interview technique are applied in order to support the decisionmaking process for the implementing renewable energy projects to the Bangkok case study. Having analyses the local conditions and appropriate technologies, five renewable power plants are postulated as options. As this work demonstrates, the analysis can provide a tool to aid decision-makers for achieving targets related to promote sustainable energy system.

Keywords: Analytic Hierarchy Process, Bangkok, MultiattributeRisk Analysis, Renewable Energy Technology.

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Authors: Yiqin Lin, Liang Bao

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This paper is devoted to the numerical solution of large-scale linear ill-posed systems. A multilevel regularization method is proposed. This method is based on a synthesis of the Arnoldi-Tikhonov regularization technique and the multilevel technique. We show that if the Arnoldi-Tikhonov method is a regularization method, then the multilevel method is also a regularization one. Numerical experiments presented in this paper illustrate the effectiveness of the proposed method.

Keywords: Discrete ill-posed problem, Tikhonov regularization, discrepancy principle, Arnoldi process, multilevel method.

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Authors: G. Mokryani, M. R. Haghifam, J. Esmaeilpoor

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Happening of Ferroresonance phenomenon is one of the reasons of consuming and ruining transformers, so recognition of Ferroresonance phenomenon has a special importance. A novel method for classification of Ferroresonance presented in this paper. Using this method Ferroresonance can be discriminate from other transients such as capacitor switching, load switching, transformer switching. Wavelet transform is used for decomposition of signals and Competitive Neural Network used for classification. Ferroresonance data and other transients was obtained by simulation using EMTP program. Using Daubechies wavelet transform signals has been decomposed till six levels. The energy of six detailed signals that obtained by wavelet transform are used for training and trailing Competitive Neural Network. Results show that the proposed procedure is efficient in identifying Ferroresonance from other events.

Keywords: Competitive Neural Network, Ferroresonance, EMTP program, Wavelet transform.

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Authors: Fathollah Ommi, Golnaz Pourabedin, Koros Nekofa

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In recent years fuel cell vehicles are rapidly appearing all over the globe. In less than 10 years, fuel cell vehicles have gone from mere research novelties to operating prototypes and demonstration models. At the same time, government and industry in development countries have teamed up to invest billions of dollars in partnerships intended to commercialize fuel cell vehicles within the early years of the 21st century. The purpose of this study is evaluation of model and performance of fuel cell hybrid electric vehicle in different drive cycles. A fuel cell system model developed in this work is a semi-experimental model that allows users to use the theory and experimental relationships in a fuel cell system. The model can be used as part of a complex fuel cell vehicle model in advanced vehicle simulator (ADVISOR). This work reveals that the fuel consumption and energy efficiency vary in different drive cycles. Arising acceleration and speed in a drive cycle leads to Fuel consumption increase. In addition, energy losses in drive cycle relates to fuel cell system power request. Parasitic power in different parts of fuel cell system will increase when power request increases. Finally, most of energy losses in drive cycle occur in fuel cell system because of producing a lot of energy by fuel cell stack.

Keywords: Drive cycle, Energy efficiency, energy consumption, Fuel cell system.

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Authors: H. A. Bekhet, T. Yasmin

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The aim of this paper is to examine the relationship among CO₂ per capita emissions, energy consumption, economic growth and bilateral trade between Singapore and Malaysia for the 1970-2011 period. ARDL model and Granger causality tests are employed for the analysis.  Results of bound F-statistics suggest that long-run  relationship exists between CO₂ per capita (PCO₂) and its determinants. The EKC hypothesis is not supported in Malaysia. Carbon emissions are mainly determined by energy consumption in the short and long run. While, exports to Singapore is a significant variable in explaining PCO₂ emissions in Malaysia in long-run. Furthermore, we find a unidirectional causal relationship running from economic growth to PCO₂ emissions.

Keywords: ADRL Bound Test, Bilateral trade, CO2 emission, Environmental Kuznets Curve, Energy consumption, Malaysia.

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Authors: Farid Saeidi, Serkan Dag

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In this study, fracture analysis of a fibrous composite laminate with variable fiber spacing is carried out using Jk-integral method. The laminate is assumed to be under thermal loading. Jk-integral is formulated by using the constitutive relations of plane orthotropic thermoelasticity. Developed domain independent form of the Jk-integral is then integrated into the general purpose finite element analysis software ANSYS. Numerical results are generated so as to assess the influence of variable fiber spacing on mode I and II stress intensity factors, energy release rate, and T-stress. For verification, some of the results are compared to those obtained using displacement correlation technique (DCT).

Keywords: Jk-integral, variable fiber spacing, thermoelasticity, t-stress, finite element method, fibrous composite.

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Authors: Min Sun, Jing Liu

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In this paper, we focus on the alternating direction method, which is one of the most effective methods for solving structured variational inequalities(VI). In fact, we propose a proximal parallel alternating direction method which only needs to solve two strongly monotone sub-VI problems at each iteration. Convergence of the new method is proved under mild assumptions. We also present some preliminary numerical results, which indicate that the new method is quite efficient.

Keywords: structured variational inequalities, proximal point method, global convergence

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Authors: Kero T., Söderberg R., Andersson M., Lindkvist L.

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The introduction of mass-customization has enabled new ways to treat patients within medicine. However, the introduction of industrialized treatments has also meant new obstacles. The purpose of this study was to introduce and theoretically test a method for improving dental crown fit. The optimization method allocates support points in order to check the final variation for dental crowns. Three different types of geometries were tested and compared. The three geometries were also divided into three sub-geometries: Current method, Optimized method and Feasible method. The Optimized method, using the whole surface for support points, provided the best results. The results support the objective of the study. It also seems that the support optimization method can dramatically improve the robustness of dental crown treatments.

Keywords: Bio-medicine, Dentistry, Mass-customization, Optimization and Robust design.

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Authors: Saeideh Hesam, Alireza Nazemi, Ahmad Haghbin

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This paper presents the approximate analytical solution of a Zakharov-Kuznetsov ZK(m, n, k) equation with the help of the differential transform method (DTM). The DTM method is a powerful and efficient technique for finding solutions of nonlinear equations without the need of a linearization process. In this approach the solution is found in the form of a rapidly convergent series with easily computed components. The two special cases, ZK(2,2,2) and ZK(3,3,3), are chosen to illustrate the concrete scheme of the DTM method in ZK(m, n, k) equations. The results demonstrate reliability and efficiency of the proposed method.

Keywords: Zakharov-Kuznetsov equation, differential transform method, closed form solution.

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Authors: Olumayede Emmanuel Gbenga, Adeniyi Azeez Adebayo

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Carbonyls are the first-generation products from tropospheric degradation reactions of volatile organic compounds (VOCs). This computational study examined the mechanism of removal of carbonyls from the atmosphere via hydroxyl radical. The kinetics of the reactions were computed from the activation energy (using enthalpy (ΔH**) and Gibbs free energy (ΔG**). The minimum energy path (MEP) analysis reveals that in all the molecules, the products have more stable energy than the reactants, which implies that the forward reaction is more thermodynamically favorable. The hydrogen abstraction of the aromatic aldehyde, especially without methyl substituents, is more kinetically favorable compared with the other aldehydes in the order of aromatic (without methyl or meta methyl) > alkene (short chain) > diene > long-chain aldehydes. The activation energy is much lower for the forward reaction than the backward, indicating that the forward reactions are more kinetically stable than their backward reaction. In terms of thermodynamic stability, the aromatic compounds are found to be less favorable in comparison to the aliphatic. The study concludes that the chemistry of the carbonyl bond of the aldehyde changed significantly from the reactants to the products.

Keywords: Atmospheric carbonyls, oxidation, mechanism, kinetic, thermodynamic.

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Authors: Arvind Kumar, Manoj Kumar, Dattatraya H. Nagaraj, Amanpreet Singh, Jayanthi Prattapati

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In recent years, the use of renewable energy resources instead of pollutant fossil fuels and other forms has increased. Photovoltaic generation is becoming increasingly important as a renewable resource since it does not cause in fuel costs, pollution, maintenance, and emitting noise compared with other alternatives used in power applications. In this paper, Perturb and Observe and Incremental Conductance methods are used to improve energy conversion efficiency under different environmental conditions. PI controllers are used to control easily DC-link voltage, active and reactive currents. The whole system is simulated under standard climatic conditions (1000 W/m2, 250C) in MATLAB and the irradiance is varied from 1000 W/m2 to 300 W/m2. The use of PI controller makes it easy to directly control the power of the grid connected PV system. Finally the validity of the system will be verified through the simulations in MATLAB/Simulink environment.

Keywords: Incremental conductance algorithm, modeling of PV panel, perturb and observe algorithm, photovoltaic system and simulation results.

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Authors: Sabita Rani Sahoo, A.Mishra

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Delamination between layers in composite materials is a major structural failure. The delamination resistance is quantified by the critical strain energy release rate (SERR). The present investigation deals with the strain energy release rate of two woven fabric composites. Materials used are made of two types of glass fiber (360 gsm and 600 gsm) of plain weave and epoxy as matrix. The fracture behavior is studied using the mode I, double cantilever beam test and the mode II, end notched flexure test, in order to determine the energy required for the initiation and growth of an artificial crack. The delamination energy of these two materials is compared in order to study the effect of weave and reinforcement on mechanical properties. The fracture mechanism is also analyzed by means of scanning electron microscopy (SEM). It is observed that the plain weave fabric composite with lesser strand width has higher inter laminar fracture properties compared to the plain weave fabric composite with more strand width.

Keywords: Glass- epoxy composites, Fracture Tests: mode I (DCB) and mode II (ENF), Delamination, Calculation of strain energy release rate, SEM Analysis

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Authors: Mustafa A. Al-Refai

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This paper presents the optimal design and simulation of a grid-connected Photovoltaic (PV) system to supply electric power to meet the energy demand by Electrical Department in University of Tripoli Libya. Solar radiation is the key factor determining electricity produced by photovoltaic (PV) systems. This paper is designed to develop a novel method to calculate the solar photovoltaic generation capacity on the basis of Mean Global Solar Radiation data available for Tripoli Libya and finally develop a system design of possible plant capacity for the available roof area. MatLab/Simulink Programming tools and monthly average solar radiation data are used for this design and simulation. The specifications of equipments are provided based on the availability of the components in the market. Simulation results and analyses are presented to validate the proposed system configuration.

Keywords: Photovoltaic (PV), solar energy, solar irradiation, Simulink.

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Authors: Nelson K. Lujara

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The paper presents a practical three-phase PWM inverter suitable for low voltage, low rating energy efficient systems. The work in the paper is conducted with the view to establishing the significance of the loss contribution from the PWM inverter in the determination of the complete losses of a photovoltaic (PV) arraypowered induction motor drive water pumping system. Losses investigated include; conduction and switching loss of the devices and gate drive losses. It is found that the PWM inverter operates at a reasonable variable efficiency that does not fall below 92% depending on the load. The results between the simulated and experimental results for the system with or without a maximum power tracker (MPT) compares very well, within an acceptable range of 2% margin.

Keywords: Energy, Inverter, Losses, Photovoltaic.

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Authors: Chizoba Chinweze, Gwen Abiola-Oloke, Chike Jideani

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There is an urgent need to conserve the biological diversity of the Nigerian Environment for the future and present generation in the face of current energy resources development. This paper gives an in-depth analysis of the impact of oil and gas activities on the biological diversity of the Nigerian Niger Delta area and its consequences on the sustainable development of the host communities as it relates to their social, economic and environmental issues, particularly on the womenfolk who are the key managers of environmental resources. Also reviewed is the frustration of these communities that is reflected in unending conflicts.

Keywords: Biodiversity, energy resources, sustainable development, and women issues.

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Authors: Ilef Ketata, Mohamed Khalil Baazaoui, Robert Fromm, Ahmad Fakhfakh, Faouzi Derbel

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The integration of wireless communication, e.g. in realor quasi-real-time applications, is related to many challenges such as energy consumption, communication range, latency, quality of service, and reliability. The improvement of wireless sensor network performance starts by enhancing the capabilities of each sensor node. While consuming less energy, wake-up receiver (WuRx) nodes have an impact on reducing latency. The solution for sensitivity improvements of sensor nodes, and WuRx in particular, with an energy consumption expense is low-noise amplifier (LNAs) blocks placed in the RF Antenna. This paper presents a comparative study for improving communication range and decreasing the energy consumption of WuRx nodes.

Keywords: Wireless sensor network, wake-up receiver, duty-cycled, low-noise amplifier, envelope detector, range study.

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Authors: Sarun Phibanchon

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The solitary wave solution of the quadratic nonlinear Schrdinger equation is determined by the iterative method called Petviashvili method. This solution is also used for the initial condition for the time evolution to study the stability analysis. The spectral method is applied for the time evolution.

Keywords: soliton, iterative method, spectral method, plasma

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Authors: J. Khorshidi, E. Zare, A.R. Khademi

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The reduction of energy consumption through improvements in energy efficiency has become an important goal for all industries, in order to improve the efficiency of the economy, and to reduce the emissions of Co₂ caused by power generation. The objective of this paper is to investigate opportunities to increase process energy efficiency at the distillation unit of Shiraz oil refinery in south of Iran. The main aim of the project is to locate energy savings by use of pinch technology and to assess them. At first all the required data of hot and cold streams in preheating section of distillation unit has been extracted from the available flow sheets and then pinch analysis has been conducted. The present case study is a threshold one which does not need any utilities. After running range, targeting several heat exchanger networks were designed with respect to operating conditions and different ΔT_min. The optimal value of ΔT_min was calculated to be 22.3 °C. Based on this optimal value, there will be 5% reduction in annual total cost of heat exchanger network.

Keywords: Pinch technology, heat exchanger network, operating cost.

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Authors: Caihong Su

Abstract:

Transition prediction of boundary layers has always been an important problem in fluid mechanics both theoretically and practically, yet notwithstanding the great effort made by many investigators, there is no satisfactory answer to this problem. The most popular method available is so-called e-N method which is heavily dependent on experiments and experience. The author has proposed improvements to the e-N method, so to reduce its dependence on experiments and experience to a certain extent. One of the key assumptions is that transition would occur whenever the velocity amplitude of disturbance reaches 1-2% of the free stream velocity. However, the reliability of this assumption needs to be verified. In this paper, transition prediction on a flat plate is investigated by using both the improved e-N method and the parabolized stability equations (PSE) methods. The results show that the transition locations predicted by both methods agree reasonably well with each other, under the above assumption. For the supersonic case, the critical velocity amplitude in the improved e-N method should be taken as 0.013, whereas in the subsonic case, it should be 0.018, both are within the range 1-2%.

Keywords: Boundary layer, e-N method, PSE, Transition

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Authors: Olayiwola M.O., Gbolagade A .W., Akinpelu F. O.

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In this work, we present a reliable framework to solve boundary value problems with particular significance in solid mechanics. These problems are used as mathematical models in deformation of beams. The algorithm rests mainly on a relatively new technique, the Variational Iteration Method. Some examples are given to confirm the efficiency and the accuracy of the method.

Keywords: Variational iteration method, boundary value problems, convergence, restricted variation.

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Authors: Reimund Neugebauer, Welf-Guntram Drossel, Andre Bucht, Christoph Ohsenbrügge

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In this paper the authors propose and verify an approach to control heat flow in machine tool components. Thermal deformations are a main aspect that affects the accuracy of machining. Due to goals of energy efficiency, thermal basic loads should be reduced. This leads to inhomogeneous and time variant temperature profiles. To counteract these negative consequences, material with high melting enthalpy is used as a method for thermal stabilization. The increased thermal capacity slows down the transient thermal behavior. To account for the delayed thermal equilibrium, a control mechanism for thermal flow is introduced. By varying a gap in a heat flow path the thermal resistance of an assembly can be controlled. This mechanism is evaluated in two experimental setups. First to validate the ability to control the thermal resistance and second to prove the possibility of a self-sufficient option based on the selfsensing abilities of thermal shape memory alloys.

Keywords: energy-efficiency, heat transfer path, MT thermal stability, thermal shape memory alloy

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Authors: Faten. A. Khorshid, Gehan. A. Raouf, Salem. M. El-Hamidy, Gehan. S. Al-amri, Nourah. A. Alotaibi, Taha A. Kumosani

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Cancer becomes one of the leading cause of death in many countries over the world. Fourier-transform infrared (FTIR) spectra of human lung cancer cells (A549) treated with PMF (natural product extracted from PM 701) for different time intervals were examined. Second derivative and difference method were taken in comparison studies. Cesium (Cs) and Rubidium (Rb) nanoparticles in PMF were detected by Energy Dispersive X-ray attached to Scanning Electron Microscope SEM-EDX. Characteristic changes in protein secondary structure, lipid profile and changes in the intensities of DNA bands were identified in treated A549 cells spectra. A characteristic internucleosomal ladder of DNA fragmentation was also observed after 30 min of treatment. Moreover, the pH values were significantly increases upon treatment due to the presence of Cs and Rb nanoparticles in the PMF fraction. These results support the previous findings that PMF is selective anticancer agent and can produce apoptosis to A549 cells.

Keywords: Apoptosis, FTIR spectroscopy, pH therapy, Scanning Electron Microscope- Energy Dispersive X-ray (SEMEDX).

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Authors: Tokuei Sako, Paul-Antoine Hervieux

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The energy-level structure of a pair of electron and positron confined in a quasi-one-dimensional nano-scale potential well has been investigated focusing on its trend in the small limit of confinement strength ω, namely, the Wigner molecular regime. An anisotropic Gaussian-type basis functions supplemented by high angular momentum functions as large as l = 19 has been used to obtain reliable full configuration interaction (FCI) wave functions. The resultant energy spectrum shows a band structure characterized by ω for the large ω regime whereas for the small ω regime it shows an energy-level pattern dominated by excitation into the in-phase motion of the two particles. The observed trend has been rationalized on the basis of the nodal patterns of the FCI wave functions. 

Keywords: Confined systems, positron, wave function, Wigner molecule, quantum dots.

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Authors: Abdulrahman M. Homadi

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As a great source of renewable energy, solar energy is considered to be one of the most important in the world, since it will be one of solutions cover the energy shortage in the future. Photovoltaic (PV) is the most popular and widely used among solar energy technologies. However, PV efficiency is fairly low and remains somewhat expensive. High temperature has a negative effect on PV efficiency and cooling system for these panels is vital, especially in warm weather conditions. This paper presents the results of a simulation study carried out on silicon solar cells to assess the effects of elevation on enhancing the efficiency of solar panels. The study included four different terrains. The study also took into account the direction of the wind hitting the solar panels. To ensure the simulation mimics reality, six silicon solar panels are designed in two columns and three rows, facing to the south at an angle of 30 ^o. The elevations are assumed to change from 10 meters to 200 meters. The results show that maximum increase in efficiency occurs when the wind comes from the north, hitting the back of the panels.

Keywords: Solar panels, elevation, wind direction, efficiency.

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Authors: X. Mercilin Raajini, R. Raja Kumar, P. Indumathi, V. Praveen

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Many cluster based routing protocols have been proposed in the field of wireless sensor networks, in which a group of nodes are formed as clusters. A cluster head is selected from one among those nodes based on residual energy, coverage area, number of hops and that cluster-head will perform data gathering from various sensor nodes and forwards aggregated data to the base station or to a relay node (another cluster-head), which will forward the packet along with its own data packet to the base station. Here a Game Theory based Diligent Energy Utilization Algorithm (GTDEA) for routing is proposed. In GTDEA, the cluster head selection is done with the help of game theory, a decision making process, that selects a cluster-head based on three parameters such as residual energy (RE), Received Signal Strength Index (RSSI) and Packet Reception Rate (PRR). Finding a feasible path to the destination with minimum utilization of available energy improves the network lifetime and is achieved by the proposed approach. In GTDEA, the packets are forwarded to the base station using inter-cluster routing technique, which will further forward it to the base station. Simulation results reveal that GTDEA improves the network performance in terms of throughput, lifetime, and power consumption.

Keywords: Cluster head, Energy utilization, Game Theory, LEACH, Sensor network.

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Authors: Wai Keng Teng, Gek Cheng Ngoh, Rozita Yusoff, Mohamed Kheireddine Aroua, Joe Shen Heng

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As a by-product of the biodiesel industries, glycerol has been vastly generated which surpasses the market demand. It is imperative to develop an efficient glycerol valorization processes in minimizing the net energy requirement and intensifying the biodiesel production. In this study, base-catalyzed transesterification of glycerol with dimethyl carbonate using microwave irradiation as heating method to produce glycerol carbonate was conducted by varying grades of glycerol, i.e. 70%, 86% and 99% purity, that is obtained from biodiesel plant. Metal oxide catalysts were used with varying operating parameters including reaction time, DMC/glycerol molar ratio, catalyst weight %, temperature and stirring speed. From the study on the effect of different operating parameters it was found that the type of catalyst used has the most significant effect on the transesterification reaction. Amidst the metal oxide catalysts examined, CaO gave the best performance. This study indicates the feasibility of producing glycerol carbonate using different grade of glycerol in both conventional thermal activation and microwave irradiation with CaO as catalyst. Microwave assisted transesterification (MAT) of glycerol into glycerol carbonate has demonstrated itself as an energy efficient route by achieving 94.2% yield of GC at 65°C, 5 minutes reaction time, 1 wt% CaO and DMC/glycerol molar ratio of 2. The advantages of MAT transesterification route has made the direct utilization of bioglycerol from biodiesel production without the need of purification. This has marked a more economical and less-energy intensive glycerol carbonate synthesis route.

Keywords: Biodiesel, glycerol, glycerol carbonate, microwave irradiation.

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Authors: B. Siva Kumar Reddy, B. Lakshmi

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Cognitive Radio is a turning out technology that empowers viable usage of the spectrum. Energy Detector-based Sensing is the most broadly utilized spectrum sensing strategy. Besides, it's a lot of generic as receivers doesn't would like any information on the primary user's signals, channel data, of even the sort of modulation. This paper puts forth the execution of energy detection sensing for AM (Amplitude Modulated) signal at 710 KHz, FM (Frequency Modulated) signal at 103.45 MHz (local station frequency), Wi-Fi signal at 2.4 GHz and WiMAX signals at 6 GHz. The OFDM/OFDMA based WiMAX physical layer with convolutional channel coding is actualized utilizing USRP N210 (Universal Software Radio Peripheral) and GNU Radio based Software Defined Radio (SDR). Test outcomes demonstrated the BER (Bit Error Rate) augmentation with channel noise and BER execution is dissected for different Eb/N0 (the energy per bit to noise power spectral density ratio) values.

Keywords: BER, Cognitive Radio, GNU Radio, OFDM, SDR, WiMAX.

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Authors: Lloyd G. Allred

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The distribution of velocities of particles in plasma is a well understood discipline of plasma physics. Boltzmann’s law and the Maxwell-Boltzmann distribution describe the distribution of velocity of a particle in plasma as a function of mass and temperature. Particles with the same mass tend to have the same velocity. By expressing the same law in terms of energy alone, the author obtains a distribution independent of mass. In summary, for particles in plasma, the energies tend to equalize, independent of the masses of the individual particles. For high-energy plasma, the original law predicts velocities greater than the speed of light. If one uses Einstein’s formula for energy (E=mc²), then a relativistic correction is not required.

Keywords: Cosmology, EMP, Euclidean, plasma physics, relativity.

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

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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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