Search results for: quantum calculation

Authors: J. Davoodi, F. Katouzi

Abstract:

The aim of this research was to calculate the thermal properties of Au3Ni Nanowire. The molecular dynamics (MD) simulation technique was used to obtain the effect of radius size on the energy, the melting temperature and the latent heat of fusion at the isobaric-isothermal (NPT) ensemble. The Quantum Sutton-Chen (Q-SC) many body interatomic potentials energy have been used for Gold (Au) and Nickel (Ni) elements and a mixing rule has been devised to obtain the parameters of these potentials for nanowire stats. Our MD simulation results show the melting temperature and latent heat of fusion increase upon increasing diameter of nanowire. Moreover, the cohesive energy decreased with increasing diameter of nanowire.

Keywords: Au3Ni Nanowire, Thermal properties, Molecular dynamics simulation

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Authors: Nada Farhani, Naim Terbeh, Mounir Zrigui

Abstract:

The recognition of the objects contained in images has always presented a challenge in the field of research because of several difficulties that the researcher can envisage because of the variability of shape, position, contrast of objects, etc. In this paper, we will be interested in the recognition of objects. The classical Hough Transform (HT) presented a tool for detecting straight line segments in images. The technique of HT has been generalized (GHT) for the detection of arbitrary forms. With GHT, the forms sought are not necessarily defined analytically but rather by a particular silhouette. For more precision, we proposed to combine the results from the GHT with the results from a calculation of similarity between the histograms and the spatiograms of the images. The main purpose of our work is to use the concepts from recognition to generate sentences in Arabic that summarize the content of the image.

Keywords: Recognition of shape, generalized hough transformation, histogram, Spatiogram, learning.

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Authors: A.F. Salarashayeri, M. Siosemarde

Abstract:

Hydraulic conductivity is one parameter important for predicting the movement of water and contaminants dissolved in the water through the soil. The hydraulic conductivity is measured on soil samples in the lab and sometimes tests carried out in the field. The hydraulic conductivity has been related to soil particle diameter by a number of investigators. In this study, 25 set of soil samples with sand texture. The results show approximately success in predicting hydraulic conductivity from particle diameters data. The following relationship obtained from multiple linear regressions on data (R2 = 0.52): Where d10, d50 and d60, are the soil particle diameter (mm) that 10%, 50% and 60% of all soil particles are finer (smaller) by weight and Ks, saturated hydraulic conductivity is expressed in m/day. The results of regression analysis showed that d10 play a more significant role with respect to Ks, saturated hydraulic conductivity (m/day), and has been named as the effective parameter in Ks calculation.

Keywords: hydraulic conductivity, particle diameter, particle-size distribution and soil

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Authors: Petra Balla, Gabor Manhertz, Akos Antal

Abstract:

Nowadays spinal deformities are very frequent problems among teenagers. Scheuermann disease is a one dimensional deformity of the spine, but it has prevalence over 11% of the children. A traditional technology, the moiré method was used by us for screening and diagnosing this type of spinal deformity. A LabVIEW program has been developed to evaluate the moiré pictures of patients with Scheuermann disease. Two different solutions were tested in this computer program, the extreme and the inflexion point calculation methods. Effects using these methods were compared and according to the results both solutions seemed to be appropriate. Statistical results showed better efficiency in case of the extreme search method where the average difference was only 6,09⁰.

Keywords: Spinal deformity, picture evaluation, moiré method, Scheuermann disease, curve detection, moiré topography.

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Authors: S. Berjozkina, A. Sauhats, V. Bargels, E. Vanzovichs

Abstract:

There are various solutions for improving existing overhead line systems with the general purpose of increasing their limited capacity. The capacity reserve of the existing overhead lines is an important problem that must be considered from different aspects. The paper contains a comparative analysis of the mechanical and thermal limitations of an existing overhead line based on certain calculation conditions characterizing the examined variants. The methodology of the proposed estimation of the permissible conductor temperature and maximum load current is described in detail. The transmission line model consists of specific information of an existing overhead line of the Latvian power network. The main purpose of the simulation tasks is to find an additional capacity reserve by using accurate mathematical models. The results of the obtained data are presented.

Keywords: capacity of an overhead line, mechanical conditions, permissible conductor temperature, thermal conditions.

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

Abstract:

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

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

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Authors: Salem El-tohami Ashoor

Abstract:

Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri 2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, for optimization we used density functional theory (DFT), under methods, explicitly including electrons correlations, for the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of theory we used to obtain more exact results. This complex was calculated as electronic energy for molecular system, because the calculation accounting all electrons correlations interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium (III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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Authors: Marco Raciti Castelli, Ernesto Benini

Abstract:

This work presents a comparison between the Annual Energy Output (AEO) of two commercial vertical-axis wind turbines (VAWTs) for a low-wind urban site: both a drag-driven and a liftdriven concepts are examined in order to be installed on top of the new Via dei Giustinelli building, Trieste (Italy). The power-curves, taken from the product specification sheets, have been matched to the wind characteristics of the selected installation site. The influence of rotor swept area and rated power on the performance of the two proposed wind turbines have been examined in detail, achieving a correlation between rotor swept area, electrical generator size and wind distribution, to be used as a guideline for the calculation of the AEO.

Keywords: Annual Energy Output, micro-generationtechnology, urban environment, Vertical-Axis Wind Turbine

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Authors: Jaroslav Polec, Petra Heribanová, Tomáš Hirner

Abstract:

In this paper we proposed a method for finding video frames representing one sign in the finger alphabet. The method is based on determining hands location, segmentation and the use of standard video quality evaluation metrics. Metric calculation is performed only in regions of interest. Sliding mechanism for finding local extrema and adaptive threshold based on local averaging is used for key frames selection. The success rate is evaluated by recall, precision and F1 measure. The method effectiveness is compared with metrics applied to all frames. Proposed method is fast, effective and relatively easy to realize by simple input video preprocessing and subsequent use of tools designed for video quality measuring.

Keywords: Key frame, video, quality, metric, MSE, MSAD, SSIM, VQM, sign language, finger alphabet.

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Authors: Vicente F. P. Aleixo, Augusto C. F. Saraiva, Jordan Del Nero

Abstract:

The production of devices in nanoscale with specific molecular rectifying function is one of the most significant goals in state-of-art technology. In this work we show by ab initio quantum mechanics calculations coupled with non-equilibrium Green function, the design of an organic two-terminal device. These molecular structures have molecular source and drain with several bridge length (from five up to 11 double bonds). Our results are consistent with significant features as a molecular rectifier and can be raised up as: (a) it can be used as bi-directional symmetrical rectifier; (b) two devices integrated in one (FET with one operational region, and Thyristor thiristor); (c) Inherent stability due small intrinsic capacitance under forward/reverse bias. We utilize a scheme for the transport mechanism based on previous properties of ¤Ç bonds type that can be successfully utilized to construct organic nanodevices.

Keywords: ab initio, Carotenoid, Charge Transfer, Nanodevice

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Authors: Seok Hong Min, Tae Kwon Ha

Abstract:

With the increasing interest on Ti alloys, the extraction process of Ti from its typical ore, TiO₂, has long been and will be important issue. As an intermediate product for the production of pigment or titanium metal sponge, tetrachloride (TiCl₄) is produced by fluidized bed using high TiO₂ feedstock. The purity of TiCl₄ after chlorination is subjected to the quality of the titanium feedstock. Since the impurities in the TiCl₄ product are reported to final products, the purification process of the crude TiCl₄ is required. The purification process includes fractional distillation and chemical treatment, which depends on the nature of the impurities present and the required quality of the final product. In this study, thermodynamic analysis on the impurity effect in the chlorination process, which is the first step of extraction of Ti from TiO₂, has been conducted. All thermodynamic calculations were performed using the FactSage thermodynamical software.

Keywords: Rutile, titanium, chlorination process, impurities, thermodynamic calculation, FactSage.

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Authors: F. Javier Benitez, Carolina Garcia, Juan Luis Acero, Francisco J. Real

Abstract:

Four phenylurea herbicides (isoproturon, chlortoluron, diuron and linuron) were dissolved in different water matrices in order to study their chemical degradation by using UV radiation, ozone and some advanced oxidation processes (UV/H2O2, O3/H2O2, Fenton reagent and the photo- Fenton system). The waters used were: ultra-pure water, a commercial mineral water, a groundwater and a surface water taken from a reservoir. Elimination levels were established for each herbicide and for several global quality parameters, and a kinetic study was performed in order to determine basic kinetic parameters of each reaction between the target phenylureas and these oxidizing systems.

Keywords: Phenylurea herbicides, UV radiation; Ozone, Fenton reagent, Hydroxyl radicals, Rate constants, Quantum yields

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Authors: Ei Ei Phyu, Kyaw Myo Lin, Thin Thin Moe

Abstract:

The paper presents an approach to improve the reliability and reduce line losses of practical distribution system applying network reconfiguration. The change of the topology redirects the power flow within the distribution network to obtain better performance of the system. Practical distribution network (Pyigyitagon Industrial Zone (I)) is used as the case study network. The detailed calculations of the reliability indices are done by using analytical method and power flow calculation is performed by Newton-Rephason solver. The comparison of various network reconfiguration techniques are described with respect to power loss and reliability index levels. Finally, the optimal reconfigured network is selected among difference cases based on the two factors: the most reliable network and the least loss minimization.

Keywords: Distribution system reliability, loss reduction, network reconfiguration, reliability enhancement, reliability indices.

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Authors: Fu Shiming, Pei Yifei

Abstract:

To study the impact of the inter-module ventilation (IMV) on the space station, the Computational Fluid Dynamic (CFD) model under the influence of IMV, the mathematical model, boundary conditions and calculation method are established and determined to analyze the influence of IMV on cabin air flow characteristics and velocity distribution firstly; and then an integrated overall thermal mathematical model of the space station is used to consider the impact of IMV on thermal management. The results show that: the IMV has a significant influence on the cabin air flow, the flowrate of IMV within a certain range can effectively improve the air velocity distribution in cabin, if too much may lead to its deterioration; IMV can affect the heat deployment of the different modules in space station, thus affecting its thermal management, the use of IMV can effectively maintain the temperature levels of the different modules and help the space station to dissipate the waste heat.

Keywords: CFD, Environment control and life support, Space station, Thermal management, Thermal mathematical model.

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Authors: M. Izadi, S. Hossainpour, D. Jalali-Vahid

Abstract:

Nanofluids are novel fluids that are going to have an important role in future industrial thermal device designs. Studies are being predominantly conducted on the mechanism of these heat transfers. The key to this attraction is in the increase in thermal conductivity brought about by the Nanofluids compared with the base fluid. Different models have been proposed for calculation of effective thermal conduction that has been gradually modified. In this investigation effect of nanolayer structure and Brownian motion of particles are studied and a new modified thermal conductivity model is proposed. Temperature, concentration, nanolayer thickness and particle size are taken as variables and their effect are studied simultaneously on the thermal conductivity of the fluids, showing the concentration of the nanoparticles to affect the nanolayer thickness which also affects the Brownian motion.

Keywords: Relative thermal conductivity, Brownian motion, Nanolayer structure.

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Authors: Horng-Yuan Wu, Chin-Yuan Hsu, Tsair-Fwu Lee

Abstract:

A novel three-phase active power filter (APF) circuit with photovoltaic (PV) system to improve the quality of service and to reduce the capacity of energy storage capacitor is presented. The energy balance concept and sampling technique were used to simplify the calculation algorithm for the required utility source current and to control the voltage of the energy storage capacitor. The feasibility was verified by using the Pspice simulations and experiments. When the APF mode was used during non-operational period, not only the utilization rate, power factor and power quality could be improved, but also the capacity of energy storage capacitor could sparing. As the results, the advantages of the APF circuit are simplicity of control circuits, low cost, and good transient response.

Keywords: active power filter, sampling, energy-storagecapacitor, harmonic current, energy balance.

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Authors: Hilmi Kuscu, Ahmet Cihan, Kamil Kahveci, Ugur Akyol

Abstract:

In this study, a software has been developed to predict the optimum conditions for drying of cotton based yarn bobbins in a hot air dryer. For this purpose, firstly, a suitable drying model has been specified using experimental drying behavior for different values of drying parameters. Drying parameters in the experiments were drying temperature, drying pressure, and volumetric flow rate of drying air. After obtaining a suitable drying model, additional curve fittings have been performed to obtain equations for drying time and energy consumption taking into account the effects of drying parameters. Then, a software has been developed using Visual Basic programming language to predict the optimum drying conditions for drying time and energy consumption.

Keywords: Drying, bobbin, cotton, PLC control, Visual Basic.

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Authors: Salem El-t. Ashoor, Ibtisam M. Ediab

Abstract:

Zirconium diamine and triamine complexes can possess biological activities. These complexes were synthesised via the reaction of equimolar quantities of 1,10-phenanthroline {NC₃H₃(C₆H₂)NC₃H₃} (L1) or 4-4-amino phenazone {ONC₆H₅(NH)CH(NH₂} (L2) or diphenyl carbizon {HNNCO(NH)₂(C₆H₅)} (L3) with a Zirconium Salt {ZrOCl₂} in a 1:1 ratio to form complexes [{NC₃H₃(C₆H₂)NC₃H₃}ZrOCl₂}] [ZrOCl₂L₁], [{(O₂NC₆H₄(NH)(NH₂)}ZrOCl₂] [ZrOCl₂L₂] and [{HNNCO(NH)₂(C₆H₅)ZrOCl₂}] [ZrOCl₂L₃] respectively. They were characterised using Fourier Transform Infrared (FT-IR) and UV-Visible spectroscopy. Also a variable temperature study of these complexes was completed, using UV-Visible spectroscopy to observe electronic transitions under temperature control. Also a DFT study was done on these complexes via the information from FT-IR and UV-Visible spectroscopy.

These complexes were found to show different inhibition to the growth of bacterial strains of Bacillus spp. & Klebsiella spp. & E. coli & Proteus spp. & Pseudomona spp. at different concentrations (0.001, 0.2 and 1M). For better understanding these complexes were examined by using a Density Functional Theory (DFT) calculation.

Keywords: (1:10-phenanthroline) (L1), 4-4-amino phenazone (L2), diphenyl carbizon (L3), DFT study, antibacterial.

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Authors: V. Weinzettl, M. Imrisek, J. Havlicek, J. Mlynar, D. Naydenkova, P. Hacek, M. Hron, F. Janky, D. Sarychev, M. Berta, A. Bencze, T. Szabolics

Abstract:

Semiconductor detector arrays are widely used in high-temperature plasma diagnostics. They have a fast response, which allows observation of many processes and instabilities in tokamaks. In this paper, there are reviewed several diagnostics based on semiconductor arrays as cameras, AXUV photodiodes (referred often as fast “bolometers") and detectors of both soft X-rays and visible light installed on the COMPASS tokamak recently. Fresh results from both spring and summer campaigns in 2012 are introduced. Examples of the utilization of the detectors are shown on the plasma shape determination, fast calculation of the radiation center, two-dimensional plasma radiation tomography in different spectral ranges, observation of impurity inflow, and also on investigation of MHD activity in the COMPASS tokamak discharges.

Keywords: Bolometry, plasma diagnostics, soft X-rays, tokamak.

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Authors: H. Meradi, S. Bouhouche, M. Lahreche

Abstract:

In this work, we consider an application of neural networks in LD converter. Application of this approach assumes a reliable prediction of steel temperature and reduces a reblow ratio in steel work. It has been applied a conventional model to charge calculation, the obtained results by this technique are not always good, this is due to the process complexity. Difficulties are mainly generated by the noisy measurement and the process non linearities. Artificial Neural Networks (ANNs) have become a powerful tool for these complex applications. It is used a backpropagation algorithm to learn the neural nets. (ANNs) is used to predict the steel bath temperature in oxygen converter process for the end condition. This model has 11 inputs process variables and one output. The model was tested in steel work, the obtained results by neural approach are better than the conventional model.

Keywords: LD converter, bath temperature, neural networks.

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Authors: E. Keramaris, V. Kanakoudis

Abstract:

In this study the water flow in an open channel over a sharp-crested weir is investigated experimentally. For this reason a series of laboratory experiments were performed in an open channel with a sharp-crested weir. The maximum head expected over the weir, the total upstream water height and the downstream water height of the impact in the constant bed of the open channel were measured. The discharge was measured using a tank put right after the open channel. In addition, the discharge and the upstream velocity were also calculated using already known equations. The main finding is that the relative error percentage for the majority of the experimental measurements is ± 4%, meaning that the calculation of the discharge with a sharp-crested weir gives very good results compared to the numerical results from known equations.

Keywords: Sharp-crested weir, weir height, flow measurement, open channel flow.

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Authors: M. Chňapek, M. Tomka, R. Peroutková, Z. Gálová

Abstract:

Processes of plant breeding, testing and licensing of new varieties, patent protection in seed production, relations in trade and protection of copyright are dependent on identification, differentiation and characterization of plant genotypes. Therefore, we focused our research on utilization of wheat storage proteins as genetic markers suitable not only for differentiation of individual genotypes, but also for identification and characterization of their considerable properties. We analyzed a collection of 102 genotypes of bread wheat (Triticum aestivum L.), 41 genotypes of spelt wheat (Triticum spelta L.), and 35 genotypes of durum wheat (Triticum durum Desf.), in this study. Our results show, that genotypes of bread wheat and durum wheat were homogenous and single line, but spelt wheat genotypes were heterogenous. We observed variability of HMW-GS composition according to environmental factors and level of breeding and predict technological quality on the basis of Glu-score calculation.

Keywords: Genotype identification, HMW-GS, wheat quality.

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Authors: J. Silvestre, L. Almeida, R. Marau, P. Pedreiras

Abstract:

Currently, there are many local area industrial networks that can give guaranteed bandwidth to synchronous traffic, particularly providing CBR channels (Constant Bit Rate), which allow improved bandwidth management. Some of such networks operate over Ethernet, delivering channels with enough capacity, specially with compressors, to integrate multimedia traffic in industrial monitoring and image processing applications with many sources. In these industrial environments where a low latency is an essential requirement, JPEG is an adequate compressing technique but it generates VBR traffic (Variable Bit Rate). Transmitting VBR traffic in CBR channels is inefficient and current solutions to this problem significantly increase the latency or further degrade the quality. In this paper an R(q) model is used which allows on-line calculation of the JPEG quantification factor. We obtained increased quality, a lower requirement for the CBR channel with reduced number of discarded frames along with better use of the channel bandwidth.

Keywords: Industrial Networks, Multimedia.

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Authors: Yang Li, Xiaorong Guan, Cheng Xu

Abstract:

In order to design a suitable control scheme for human extremity exoskeleton, the interaction force control scheme with traditional PI controller was presented, and the simulation study of the electromechanical system of the human extremity exoskeleton was carried out by using a MATLAB/Simulink module. By analyzing the simulation calculation results, it was shown that the traditional PI controller is not very suitable for every movement speed of human body. So, at last the fuzzy self-adaptive PI controller was presented to solve this problem. Eventually, the superiority and feasibility of the fuzzy self-adaptive PI controller was proved by the simulation results and experimental results.

Keywords: Human extremity exoskeleton, interaction force control scheme, simulation study, fuzzy self-adaptive pi controller, man-machine coordinated walking, bear payload.

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Authors: Erik Lilienblum, Robert Niese, Bernd Michaelis

Abstract:

This paper proposes a novel stereo vision technique for top view book scanners which provide us with dense 3d point clouds of page surfaces. This is a precondition to dewarp bound volumes independent of 2d information on the page. Our method is based on algorithms, which normally require the projection of pattern sequences with structured light. We use image sequences of the moving stripe lighting of the top view scanner instead of an additional light projection. Thus the stereo vision setup is simplified without losing measurement accuracy. Furthermore we improve a surface model dewarping method through introducing a difference vector based on real measurements. Although our proposed method is hardly expensive neither in calculation time nor in hardware requirements we present good dewarping results even for difficult examples.

Keywords: stereo vision, 3d surface reconstruction, dewarpingdocuments, book scanner

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Authors: Johan Segeborn, Johan S. Carlson, Robert Bohlin, Rikard Söderberg

Abstract:

This paper presents a method to support dynamic packing in cases when no collision-free path can be found. The method, which is primarily based on path planning and shrinking of geometries, suggests a minimal geometry design change that results in a collision-free assembly path. A supplementing approach to optimize geometry design change with respect to redesign cost is described. Supporting this dynamic packing method, a new method to shrink geometry based on vertex translation, interweaved with retriangulation, is suggested. The shrinking method requires neither tetrahedralization nor calculation of medial axis and it preserves the topology of the geometry, i.e. holes are neither lost nor introduced. The proposed methods are successfully applied on industrial geometries.

Keywords: Dynamic packing, path planning, shrinking.

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Authors: F. Nkontchou Ngongang, M. Tchawe Tchawe, B. Djeumako, B. Kenmeugne

Abstract:

In this work, the flow structure in the Songloulou dam, is visualized in a time interval to observe the different fluid layers in our structure. Firstly, the three-dimensional modelling of the penstock is carried out in the software Gambit, followed by calculations in Fluent that proceeds introduction of boundary conditions. After calculation, we identified four periods corresponding to four regimes. In the first, spanning from 0.00 to 1.50s, we have the non-developed hydraulically rough turbulent regime, characterized by abrupt variations with modifications of the velocity fields. The second extends from 1.50 to 3.50s, where we have the transition regime characterized by slight variations and modifications of the velocity fields but with a great difference of the values of the current lines. From 3.50 to 5.00s, we encounter the third, which is the fully developed turbulent hydraulically rough regime, characterized by fields that vary no more, but have minute differences in the streamlines. The last period is from 5.00s and more, where we have a flow that is almost stationary, hence there are no changes in the fields.

Keywords: Unsteady flow, penstock, friction coefficient, hydroelectric dam.

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Authors: M. Salih Taci, N. Tayebi, I. Bozkır

Abstract:

In this paper, the equivalent circuit of the ideal single-phase power transformer with its appropriate voltage current measurement was presented. The calculated values of the voltages and currents of the different connections single phase normal transformer and the results of the simulation process are compared. As it can be seen, the calculated results are the same as the simulated results. This paper includes eight possible different transformer connections. Depending on the desired voltage level, step-down and step-up application transformer is considered. Modelling and analysis of a system consisting of an equivalent source, transformer (primary and secondary), and loads are performed to investigate the combinations. The obtained values are simulated in PSpice environment and then how the currents, voltages and phase angle are distributed between them is explained based on calculation.

Keywords: Transformer, simulation, equivalent model, parallel series combinations.

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Authors: Mário C. Ricci

Abstract:

A known iterative computational procedure is used for internal normal ball loads calculation in statically loaded single-row, angular-contact ball bearings, subjected to a known thrust load, which is applied in the inner ring at the geometric bearing center line. Numerical aspects of the iterative procedure are discussed. Numerical examples results for a 218 angular-contact ball bearing have been compared with those from the literature. Twenty figures are presented showing the geometrical features, the behavior of the convergence variables and the following parameters as functions of the thrust load: normal ball loads, contact angle, distance between curvature centers, and normal ball and axial deflections between the raceways.

Keywords: Ball, Bearing, Static, Load, Iterative, Numerical, Method.

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Authors: Abdusalam Gsiea, Ramadan Al-habashi, Mohamed Atumi, Khaled Atmimi

Abstract:

We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.

Keywords: Density functional theory, nitrogen, p-type, ZnO.

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