Search results for: Channel simulation

Authors: Abdul Wasy, Balakrishnan G., Yi Qi Wang, Atta Ur Rehman, Jung Il Song

Abstract:

Vickers indentation is used to measure the hardness of materials. In this study, numerical simulation of Vickers indentation experiment was performed for Diamond like Carbon (DLC) coated materials. DLC coatings were deposited on stainless steel 304 substrates with Chromium buffer layer using RF Magnetron and T-shape Filtered Cathodic Vacuum Arc Dual system The objective of this research is to understand the elastic plastic properties, stress strain distribution, ring and lateral crack growth and propagation, penetration depth of indenter and delamination of coating from substrate with effect of buffer layer thickness. The effect of Poisson-s ratio of DLC coating was also analyzed. Indenter penetration is more in coated materials with thin buffer layer as compared to thicker one, under same conditions. Similarly, the specimens with thinner buffer layer failed quickly due to high residual stress as compared to the coated materials with reasonable thickness of 200nm buffer layer. The simulation results suggested the optimized thickness of 200 nm among the prepared specimens for durable and long service.

Keywords: Thin film, buffer layer. Diamond like Carbon, Vickers indentation, Poisson's ratio, Finite element.

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Authors: Thomas Fiedler, Irina V. Belova, Graeme E. Murch

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Lattice Monte Carlo methods are an excellent choice for the simulation of non-linear thermal diffusion problems. In this paper, and for the first time, Lattice Monte Carlo analysis is performed on thermal diffusion combined with convective heat transfer. Laminar flow of water modeled as an incompressible fluid inside a copper pipe with a constant surface temperature is considered. For the simulation of thermal conduction, the temperature dependence of the thermal conductivity of the water is accounted for. Using the novel Lattice Monte Carlo approach, temperature distributions and energy fluxes are obtained.

Keywords: Coupled Analysis, Laminar Flow, Lattice MonteCarlo, Thermal Diffusion

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Authors: Mustafa A. Al-Refai

Abstract:

This paper investigates the energy storage  technologies that can potentially enhance the use of solar energy.  Water electrolysis systems are seen as the principal means of  producing a large amount of hydrogen in the future. Starting from the  analysis of the models of the system components, a complete  simulation model was realized in the Matlab-Simulink environment.  Results of the numerical simulations are provided. The operation of  electrolysis and photovoltaic array combination is verified at various  insulation levels. It is pointed out that solar cell arrays and  electrolysers are producing the expected results with solar energy  inputs that are continuously varying.

Keywords: Electrolyzer, Simulink, solar energy, storage system.

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Authors: Alireza Changizi, Arash Rezaei, Jamal Muhammad, Jyrki Latokartano, Minna Lanz

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Offline programming (OLP) is a new method in robot programming which is used widely in the industry nowadays which is a simulation base method that can produce the robot codes for motion according to virtual world in the simulation software. In this project Delmia v5 is used as simulation software. First the work cell component was modelled by Catia v5 and all of them was imported to a process file in Delmia and placed roughly to form the virtual work cell. Then robot was added to the work cell from the Delmia library. Work cell was calibrated corresponding to real world work cell to have accurate code. Tool calibration is the first step of calibration scheme and then work cell equipment can be calibrated using 6 point calibration method. Finally generated code needs to be reformed to match related controller code instruction. At the last stage IO were set to accomplish robots cooperation and make their motion synchronized. The pros and cons also will be discussed to clarify the presented results show the feasibility of the method and its effect on production line efficiency. Finally the positive and negative points of the implementation will be discussed.

Keywords: Component, robotic, automated, production, offline programming, CAD.

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Authors: S. Phanyaem

Abstract:

This paper presents the confidence intervals for the effect size base on bootstrap resampling method. The meta-analytic confidence interval for effect size is proposed that are easy to compute. A Monte Carlo simulation study was conducted to compare the performance of the proposed confidence intervals with the existing confidence intervals. The best confidence interval method will have a coverage probability close to 0.95. Simulation results have shown that our proposed confidence intervals perform well in terms of coverage probability and expected length.

Keywords: Effect size, confidence interval, Bootstrap Method.

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Authors: Fahim Kahlouche, Alaoua Bouaicha, Sihem Chaîbeddra, Sid-Ali Rafa, Abdelhamid Benouali

Abstract:

A designing of a structure requires its realization on rough or sloping ground. Besides the problem of the stability of the landslide, the behavior of the foundations that are bearing the structure is influenced by the destabilizing effect of the ground’s slope. This article focuses on the analysis of the slope stability exposed to loading by introducing the different factors influencing the slope’s behavior on the one hand, and on the influence of this slope on the foundation’s behavior on the other hand. This study is about the elastoplastic modelization using FLAC 2D. This software is based on the finite difference method, which is one of the older methods of numeric resolution of differential equations system with initial and boundary conditions. It was developed for the geotechnical simulation calculation. The aim of this simulation is to demonstrate the notable effect of shear modulus « G », cohesion « C », inclination angle (edge) « β », and distance between the foundation and the head of the slope on the stability of the slope as well as the stability of the foundation. In our simulation, the slope is constituted by homogenous ground. The foundation is considered as rigid/hard; therefore, the loading is made by the application of the vertical strengths on the nodes which represent the contact between the foundation and the ground. 

Keywords: Slope, shallow foundation, numeric method, FLAC 2D.

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Authors: N. A. Zambri, A. Mohamed, H. Shareef, M. Z. C. Wanik

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This paper presents the modeling and simulation of a hybrid proton exchange membrane fuel cell (PEMFC) with an energy storage system for use in a stand-alone distributed generation (DG) system. The simulation model consists of fuel cell DG, lead-acid battery, maximum power point tracking and power conditioning unit which is modeled in the MATLAB/Simulink platform. Poor loadfollowing characteristics and slow response to rapid load changes are some of the weaknesses of PEMFC because of the gas processing reaction and the fuel cell dynamics. To address the load-tracking issues in PEMFC, a hybrid PEMFC and battery storage system is considered and modelled. The model utilizes PEMFC as the main energy source whereas the battery functions as energy storage to compensate for the limitations of PEMFC.Simulation results are given to show the overall system performance under light and heavyloading conditions.

Keywords: Hybrid, Lead–Acid Battery, Maximum Power Point Tracking, Proton Exchange Membrane Fuel Cell.

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Authors: M. Ghanadi, M. Rezazadeh*, M. Ardeshiri, R. Gholipour Peyvandi, M. Jafarzadeh, M. Shahriari, M.Rezaei Rad, Z. Gholamzadeh

Abstract:

A 3D industrial computed tomography (CT) manufactured based on a first generation CT systems, single-source – single-detector, was evaluated. Operation accuracy assessment of the manufactured system was achieved using simulation in comparison with experimental tests. 137Cs and 60Co were used as a gamma source. Simulations were achieved using MCNP4C code. Experimental tests of 137Cs were in good agreement with the simulations

Keywords: Gamma source, Industrial CT, MCNP4C, Operation assessment

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Authors: D. Aboutaleb, B. Safi

Abstract:

In this paper, sodium borosilicates glasses were prepared by melting in air. These heat-resistant transparent glasses have subjected subsequently isothermal treatments at different times, which have transformed them at opaque glass (milky white color). Such changes indicate that these glasses showed clearly phase separation (immiscibility). The immiscibility region in a sodium borosilicate ternary system was investigated in this work, i.e. to determine the regions from which some compositions can show phase separation. For this we went through the conditions of thermodynamic equilibrium, which were translated later by mathematical equations to find an approximate solution. The latter has been translated in a simulation which was established thereafter to find the immiscibility regions in this type of special glasses.

Keywords: Sodium borosilicate, heat-resistant, isothermal treatments, immiscibility, thermodynamics four.

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Authors: H. Malachova, A. Oulehlova, D. Rezac

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Crisis preparedness training is the best possible strategy for identifying weak points, understanding vulnerability, and finding possible strategies for mitigation of blackout consequences. Training represents an effective tool for developing abilities and skills to cope with crisis situations. This article builds on the results of the research carried out in the field of preparation, realization, process, and impacts of training on subjects of energy sector critical infrastructure as a part of crisis preparedness. The research has revealed that the subjects of energy sector critical infrastructure have not realized training and therefore are not prepared for the restoration of the energy supply and black start after blackout regardless of the fact that most subjects state blackout and subsequent black start as key dangers. Training, together with mutual communication and processed crisis documentation, represent a basis for successful solutions for dealing with emergency situations. This text presents the suggested model of SIMEX simulator as a tool which supports managing crisis situations, containing training environment. Training models, possibilities of constructive simulation making use of non-aggregated as well as aggregated entities and tools of communication channels of individual simulator nodes have been introduced by the article.

Keywords: Energetic critical infrastructure, preparedness, training, simulation.

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Authors: Reza Hayati, Maryam Sadi, Saeid Shokri, Mehdi Ahmadi Marvast, Saeid Hassan Boroojerdi, Amin Hamzavi Abedi

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Efficient and safe plant operation can only be achieved if the operators are able to monitor all key process parameters. Instrumentation is used to measure many process variables, like temperatures, pressures, flow rates, compositions or other product properties. Therefore Performance monitoring is a suitable tool for operators. In this paper, we integrate rigorous simulation model, data reconciliation and parameter estimation to monitor process equipments and determine key performance indicator (KPI) of them. The applied method here has been implemented in two case studies.

Keywords: Data Reconciliation, Measurement, Optimization, Parameter Estimation, Performance Monitoring.

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Authors: Riki Mukhaiyar

Abstract:

The integration between technology of remote sensing, information from the data of digital image, and modeling technology for the simulation of water quality will provide easiness during the observation on the quality of water changes on the river surface. For example, Ciliwung River which is contaminated with non-point source pollutant from household wastes, particularly on its downstream. This fact informed that the quality of water in this river is getting worse. The land use for settlements and housing ranges between 62.84% - 81.26% on the downstream of Ciliwung River, give a significant picture in seeing factors that affected the water quality of Ciliwung River.

Keywords: Digital Image, Digitize, Landuse, Non-Point SourcePollutant, Qual2e Simulation

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Authors: Maxat Bokambayev, Bella Tussupova, Aisha Mamyrova, Erlan Izbasarov

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Optimization of business processes in trading companies is reviewed in the report. There is the presentation of the “Wholesale Customer Order Handling Process” business process model applicable for small and medium businesses. It is proposed to apply the algorithm for automation of the customer order processing which will significantly reduce labor costs and time expenditures and increase the profitability of companies. An optimized business process is an element of the information system of accounting of spare parts trading network activity. The considered algorithm may find application in the trading industry as well.

Keywords: Business processes, discrete-event simulation.

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Authors: Pedro Luis Ferrer Penalver, Edmundo da Silva Braga

Abstract:

In this paper, the performance of a simple surge protection for a direct current circuit was simulated. The protection circuit was developed from modified electric macro models of a gas discharge tube and a transient voltage suppressor diode. Moreover, a combination wave generator circuit was used as source of energy surges. The simulations showed that the circuit presented ensures immunity corresponding with test level IV of the IEC 61000-4-5:2014 international standard. The developed circuit can be modified to meet the requirements of any other equipment to be protected. Similarly, the parameters of the combination wave generator can be changed to provide different surge amplitudes.

Keywords: Combination wave generator, IEC 61000-4-5, Pspice simulation, surge protection.

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Authors: Ali M. Eltamaly, A. I. Alolah, R. Hamouda, M. Y. Abdulghany

Abstract:

In this paper a novel, simple and reliable digital firing scheme has been implemented for speed control of three-phase induction motor using ac voltage controller. The system consists of three-phase supply connected to the three-phase induction motor via three triacs and its control circuit. The ac voltage controller has three modes of operation depending on the shape of supply current. The performance of the induction motor differs in each mode where the speed is directly proportional with firing angle in two modes and inversely in the third one. So, the control system has to detect the current mode of operation to choose the correct firing angle of triacs. Three sensors are used to feed the line currents to control system to detect the mode of operation. The control strategy is implemented using a low cost Xilinx Spartan-3E field programmable gate array (FPGA) device. Three PI-controllers are designed on FPGA to control the system in the three-modes. Simulation of the system is carried out using PSIM computer program. The simulation results show stable operation for different loading conditions especially in mode 2/3. The simulation results have been compared with the experimental results from laboratory prototype.

Keywords: FPGA, Induction motor, PSIM, triac, Voltage controller.

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Authors: T. Nagata, S. Xaphakdy, P. Souvannavong, P. Chanthamaly, K. Sithavong, C. H. Lee, S. Phommathat, V. Srithilat, P. Sengdala, B. Phetarnousone, B. Siharath, X. Chemcheng, T. Yamaguchi, A. Suenaga, S. Kashima

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National University of Laos (NUOL) requested Japan International Cooperation Agency (JICA) volunteers to begin a physics experiments class using multi media. However, there are issues. NUOL had no physics experiment class, no space for physics experiments, experiment materials were not used for many years and were scattered in various places, and there is no projector and laptop computer in the unit. This raised the question: How do authors begin the physics experiments class using multimedia? To solve this problem, the JICA took some steps, took stock of what was available and reviewed the syllabus. The JICA then revised the experiment materials to assess what was available and then developed textbooks for experiments using them; however, the question remained, what about the multimedia component of the course? Next, the JICA reviewed Physics teacher Pavy Souvannavong’s YouTube channel, where he and his students upload video reports of their physics classes at NUOL using their smartphones. While they use multi-media, almost all the videos recorded were of class presentations. To improve the multimedia style, authors edited the videos in the style of another YouTube channel, “Science for Lao,” which is a science education group made up of Japan Overseas Cooperation Volunteers (JOCV) in Laos. They created the channel to enhance science education in Laos, and hold regular monthly meetings in the capital, Vientiane, and at teacher training colleges in the country. They edit the video clips in three parts, which are the materials and procedures part including pictures, practice footage of the experiment part, and then the result and conclusion part. Then students perform experiments and prepare for presentation by following the videos. The revised experiment presentation reports use PowerPoint presentations, material pictures and experiment video clips. As for providing textbooks and submitting reports, the students use the e-Learning system of “Moodle” of the Information Technology Center in Dongdok campus of NUOL. The Korean International Cooperation Agency (KOICA) donated those facilities. The authors have passed the process of the revised materials, developed textbooks, the PowerPoint slides presented by students, downloaded textbooks and uploaded reports, to begin the physics experiments class using multimedia. This is the practice research report for beginning a physics experiments class using multimedia in the physics unit at the Department of Natural Science, Faculty of Education, at the NUOL.

Keywords: NUOL, JICA, KOICA, Physics experiment materials, smart phone, Moodle, IT center, Science for Lao.

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Authors: P. Prudtikul, S. Pathomsiri

Abstract:

Most, if not all, public hospitals in Thailand have encountered a common problem regarding the increasing demand for medical services. The increasing number of patients causes so much strain on the hospital-s services, over-crowded, overloaded working hours, staff fatigue, medical error and long waiting time. This research studied the characteristics of operational processes of the medical care services at the medicine department in a large public university hospital. The research focuses on details regarding methods, procedures, processes, resources, and time management in overall processes. The simulation model is used as a tool to analyze the impact of various improvement strategies.

Keywords: Patient flow, medicine department, simulation, outpatient department.

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Authors: Antonio Vitale, Nicola Genito, Giovanni Cuciniello, Ferdinando Montemari

Abstract:

The introduction of tilt-rotor aircraft into the existing civilian air transportation system will provide beneficial effects due to tilt-rotor capability to combine the characteristics of a helicopter and a fixed-wing aircraft into one vehicle. The disposability of reliable tilt-rotor simulation models supports the development of such vehicle. Indeed, simulation models are required to design automatic control systems that increase safety, reduce pilot's workload and stress, and ensure the optimal aircraft configuration with respect to flight envelope limits, especially during the most critical flight phases such as conversion from helicopter to aircraft mode and vice versa. This article presents a process to build a simplified tilt-rotor simulation model, derived from the analysis of flight data. The model aims to reproduce the complex dynamics of tilt-rotor during the in-flight conversion phase. It uses a set of scheduled linear transfer functions to relate the autopilot reference inputs to the most relevant rigid body state variables. The model also computes information about the rotor flapping dynamics, which are useful to evaluate the aircraft control margin in terms of rotor collective and cyclic commands. The rotor flapping model is derived through a mixed theoretical-empirical approach, which includes physical analytical equations (applicable to helicopter configuration) and parametric corrective functions. The latter are introduced to best fit the actual rotor behavior and balance the differences existing between helicopter and tilt-rotor during flight. Time-domain system identification from flight data is exploited to optimize the model structure and to estimate the model parameters. The presented model-building process was applied to simulated flight data of the ERICA Tilt-Rotor, generated by using a high fidelity simulation model implemented in FlightLab environment. The validation of the obtained model was very satisfying, confirming the validity of the proposed approach.

Keywords: Flapping Dynamics, Flight Dynamics, System Identification, Tilt-Rotor Modeling and Simulation.

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Authors: Pavel Turcaj, Yuri I. Abramovich, Gordon J. Frazer

Abstract:

We introduce an adaptive technique for the joint mitigation of transients and continuous-wave radio-frequency co-channel interference (CW RFI) in high-frequency (HF) over-the-horizon radars (OTHRs). The performance of this technique is illustrated using data from an operational surface-wave radar (SECAR) and from recent experimental trials with sky-wave (SW) and sky-wave–line-of-sight (SKYLOS) HF OTHRs.

Keywords:

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Authors: H. Abaali

Abstract:

The power buck converter is the most widely used DC/DC converter topology. They have a very large application area such as DC motor drives, photovoltaic power system which require fast transient responses and high efficiency over a wide range of load current. This work proposes, the modelling of DC/DC power buck converter using state-space averaging method and the current-mode control using a proportional-integral controller. The efficiency of the proposed model and control loop are evaluated with operating point changes. The simulation results proved the effectiveness of the linear model of DC/DC power buck converter.

Keywords: DC/DC power buck converter, Linear current control, State-space averaging method.

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Authors: Rabi W. Yousif, Mohd Asri Hj Mansor

Abstract:

In this paper, we present a novel technique called Self-Learning Expert System (SLES). Unlike Expert System, where there is a need for an expert to impart experiences and knowledge to create the knowledge base, this technique tries to acquire the experience and knowledge automatically. To display this technique at work, a simulation of a mobile robot navigating through an environment with obstacles is employed using visual basic. The mobile robot will move through this area without colliding with any obstacle and save the path that it took. If the mobile robot has to go through a similar environment again, then it will apply this experience to help it move through quicker without having to check for collision.

Keywords: Expert system, knowledge base, mobile robot, visual basic.

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Authors: B. Sohbi, M. Meakaff, M. Emtir, M. Elgarni

Abstract:

Natural gas is defined as gas obtained from a natural underground reservoir. It generally contains a large quantity of methane along with heavier hydrocarbons such as ethane, propane, isobutene, normal butane; also in the raw state it often contains a considerable amount of non hydrocarbons, such as nitrogen and the acid gases (carbon dioxide and hydrogen sulfide). The acid gases must be removed from natural gas before use. One of the processes witch are use in the industry to remove the acid gases from natural gas is the use of alkanolamine process. In this present paper, a simulation study for an industrial gas sweetening plant has been investigated. The aim of the study is to investigate the effect of using mixing amines as solvent on the gas treatment process using the software Hysys.

Keywords: Natural gas, alkanolamine process, gas sweetening plant, simulation, mixing amines.

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Authors: R.K.Tuli

Abstract:

The objective of the present communication is to develop new genuine exponentiated mean codeword lengths and to study deeply the problem of correspondence between well known measures of entropy and mean codeword lengths. With the help of some standard measures of entropy, we have illustrated such a correspondence. In literature, we usually come across many inequalities which are frequently used in information theory. Keeping this idea in mind, we have developed such inequalities via coding theory approach.

Keywords: Codeword, Code alphabet, Uniquely decipherablecode, Mean codeword length, Uncertainty, Noiseless channel

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Authors: Babak Safaei, A. M. Fattahi

Abstract:

In the present study we have investigated axial buckling characteristics of nanocomposite beams reinforced by single-walled carbon nanotubes (SWCNTs). Various types of beam theories including Euler-Bernoulli beam theory, Timoshenko beam theory and Reddy beam theory were used to analyze the buckling behavior of carbon nanotube-reinforced composite beams. Generalized differential quadrature (GDQ) method was utilized to discretize the governing differential equations along with four commonly used boundary conditions. The material properties of the nanocomposite beams were obtained using molecular dynamic (MD) simulation corresponding to both short-(10,10) SWCNT and long- (10,10) SWCNT composites which were embedded by amorphous polyethylene matrix. Then the results obtained directly from MD simulations were matched with those calculated by the mixture rule to extract appropriate values of carbon nanotube efficiency parameters accounting for the scale-dependent material properties. The selected numerical results were presented to indicate the influences of nanotube volume fractions and end supports on the critical axial buckling loads of nanocomposite beams relevant to long- and short-nanotube composites.

Keywords: Nanocomposites, molecular dynamics simulation, axial buckling, generalized differential quadrature (GDQ).

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Authors: Thomas Jin-Chee Liu

Abstract:

The numerical simulation of the crack welding process is reported in this paper. The thermo-electro-structural coupled-field finite element analysis is adopted to investigate the welding process of crack surfaces. In the simulation, the pressure-dependent and temperature-dependent electrical contact conditions are considered. From the results, the crack surfaces can melt and weld together under the compressive load and electric current. The contact pressure effect must be considered in the finite element analysis to obtain more practical results.

Keywords: Crack welding, contact pressure, Joule heating, finite element, coupled-field.

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Authors: Xu-xia Hu, Eric T. T. Wong

Abstract:

The simulation of external aerodynamics is one of the most challenging and important automotive CFD applications. With the rapid developments of digital computers, CFD is used as a practical tool in modern fluid dynamics research. It integrates fluid mechanics disciplines, mathematics and computer science. In this study, two different types of simulations were made, one for the flow around a simplified high speed passenger car with a rear-spoiler and the other for the flow without a rear-spoiler. The standard k-ε model is selected to numerically simulate the external flow field of the simplified Camry model with or without a rear-spoiler. Through an analysis of the simulation results, a new rear spoiler is designed and it shows a mild reduction of the vehicle aerodynamics drag. This leads to less vehicle fuel consumption on the road.

Keywords: CFD, vehicle rear-spoiler design.

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Authors: Arash Azizi-Mazreah, Mohammad T. Manzuri Shalmani, Hamid Barati, Ali Barati

Abstract:

The energy consumption and delay in read/write operation of conventional SRAM is investigated analytically as well as by simulation. Explicit analytical expressions for the energy consumption and delay in read and write operation as a function of device parameters and supply voltage are derived. The expressions are useful in predicting the effect of parameter changes on the energy consumption and speed as well as in optimizing the design of conventional SRAM. HSPICE simulation in standard 0.25μm CMOS technology confirms precision of analytical expressions derived from this paper.

Keywords: Read energy consumption, write energy consumption, read delay, write delay.

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Authors: P. Ram Mohan, M. Vijaya Kumar, O. V. Raghava Reddy

Abstract:

This paper deals with the simulation of a Boost Power Factor Correction (PFC) Converter with Electro Magnetic Interference (EMI) Filter. The diode rectifier with output capacitor gives poor power factor. The Boost Converter of PFC Circuit is analyzed and then simulated with diode rectifier. The Boost PFC Converter with EMI Filter is simulated for resistive load. The power factor is improved using the proposed converter.

Keywords: Boost Converter, Power Factor Correction, Electro Magnetic Interference, Diode Rectifier

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Authors: Asok Adak, Debabrata Mazumder, Pratip Bandyopadhyay

Abstract:

Anaerobic Digestion has become a promising technology for biological transformation of organic fraction of the municipal solid wastes (MSW). In order to represent the kinetic behavior of such biological process and thereby to design a reactor system, development of a mathematical model is essential. Addressing this issue, a simplistic mathematical model has been developed for anaerobic digestion of MSW in a continuous flow reactor unit under homogeneous steady state condition. Upon simulated hydrolysis, the kinetics of biomass growth and substrate utilization rate are assumed to follow first order reaction kinetics. Simulation of this model has been conducted by studying sensitivity of various process variables. The model was simulated using typical kinetic data of anaerobic digestion MSW and typical MSW characteristics of Kolkata. The hydraulic retention time (HRT) and solid retention time (SRT) time were mainly estimated by varying different model parameters like efficiency of reactor, influent substrate concentration and biomass concentration. Consequently, design table and charts have also been prepared for ready use in the actual plant operation.

Keywords: Anaerobic digestion, municipal solid waste (MSW), process design model, simulation study, hydraulic retention time(HRT), solid retention time (SRT).

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Authors: G. V. Novikov, V. S. Sivozhelezov, S. S. Kolesnikov, K. V. Shaitan

Abstract:

The study reports about the influence of binding of orthosteric ligands as well as point mutations on the conformational dynamics of β-2-adrenoreceptor. Using molecular dynamics simulation we found that there was a little fraction of active states of the receptor in its apo (ligand free) ensemble corresponded to its constitutive activity. Analysis of MD trajectories indicated that such spontaneous activation of the receptor is accompanied by the motion in intracellular part of its alpha-helices. Thus receptor’s constitutive activity directly results from its conformational dynamics. On the other hand the binding of a full agonist resulted in a significant shift of the initial equilibrium towards its active state. Finally, the binding of the inverse agonist stabilized the receptor in its inactive state. It is likely that the binding of inverse agonists might be a universal way of constitutive activity inhibition in vivo. Our results indicate that ligand binding redistribute pre-existing conformational degrees of freedom (in accordance to the Monod-Wyman-Changeux-Model) of the receptor rather than cause induced fit in it. Therefore, the ensemble of biologically relevant receptor conformations is encoded in its spatial structure, and individual conformations from that ensemble might be used by the cell in conformity with the physiological behavior.

Keywords: Seven-transmembrane receptors, constitutive activity, activation, x-ray crystallography, principal component analysis, molecular dynamics simulation.

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