Search results for: TD-DFT calculations

Authors: Jiwuer Jilili, Ulrich Eckern, Udo Schwingenschlogl

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We present first principles results for the electronic, magnetic, and optical properties of the BiFeO3 /La2/3Sr1/3MnO3 heterostructure as obtained by spin polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in La2/3Sr1/3MnO3 develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of La2/3Sr1/3MnO3 is fully maintained.

Keywords: BiFeO3, La2/3Sr1/3MnO3, superlattice, half-metallicity

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Authors: Adil Hassabo

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In this paper, a horizontal circular curve computations calculator is developed in Microsoft Windows. The developed calculator can be used for determining the necessary information required for setting out horizontal curves. Three methods are applied in the developed program namely: incremental chord method, total chord method, and the coordinates method. Computations of horizontal curves by the developed calculator is faster, easier, accurate, and less subject to errors comparable to the traditional method of calculations. Finally, the results obtained by the traditional method and by the developed calculator are presented for checking the behavior of the developed calculator.

Keywords: calculator, circular, computations, curve

Procedia PDF Downloads 162

Authors: Y. Galerkin, L. Marenina

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Stator elements «Vane diffuser + crossover + return channel» of stages with different specific speed were investigated by CFD calculations. The regime parameter was introduced to present efficiency and loss coefficient performance of all elements together. Flow structure demonstrated advantages and disadvantages of design. Flow separation in crossovers was eliminated by its shape modification. Efficiency increased visibly. Calculated CFD performances are in acceptable correlation with predicted ones by engineering design method. The information obtained is useful for design method better calibration.

Keywords: vane diffuser, return channel, crossover, efficiency, loss coefficient, inlet flow angle

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Authors: Arefeh Arabaninezhad, Ali Fakher

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Since the deterministic analysis methods fail to take system uncertainties into account, probabilistic and non-probabilistic methods are suggested. Geotechnical analyses are used to determine the stress and deformation caused by construction; accordingly, many input variables which depend on ground behavior are required for geotechnical analyses. The Random Set approach is an applicable reliability analysis method when comprehensive sources of information are not available. Using Random Set method, with relatively small number of simulations compared to fully probabilistic methods, smooth extremes on system responses are obtained. Therefore random set approach has been proposed for reliability analysis in geotechnical problems. In the present study, the application of random set method in reliability analysis of deep excavations is investigated through three deep excavation projects which were monitored during the excavating process. A finite element code is utilized for numerical modeling. Two expected ranges, from different sources of information, are established for each input variable, and a specific probability assignment is defined for each range. To determine the most influential input variables and subsequently reducing the number of required finite element calculations, sensitivity analysis is carried out. Input data for finite element model are obtained by combining the upper and lower bounds of the input variables. The relevant probability share of each finite element calculation is determined considering the probability assigned to input variables present in these combinations. Horizontal displacement of the top point of excavation is considered as the main response of the system. The result of reliability analysis for each intended deep excavation is presented by constructing the Belief and Plausibility distribution function (i.e. lower and upper bounds) of system response obtained from deterministic finite element calculations. To evaluate the quality of input variables as well as applied reliability analysis method, the range of displacements extracted from models has been compared to the in situ measurements and good agreement is observed. The comparison also showed that Random Set Finite Element Method applies to estimate the horizontal displacement of the top point of deep excavation. Finally, the probability of failure or unsatisfactory performance of the system is evaluated by comparing the threshold displacement with reliability analysis results.

Keywords: deep excavation, random set finite element method, reliability analysis, uncertainty

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Authors: Nirmal Yadav, Tanuja Srivastava

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Shannon theory is an exact method to recover a band limited signals from its sampled values in discrete implementation, using sinc interpolators. But sinc based results are not much satisfactory for band-limited calculations so that convolution with window function, having compact support, has been introduced. Convolution Backprojection algorithm with window function is an approximation algorithm. In this paper, the error has been calculated, arises due to this approximation nature of reconstruction algorithm. This result will be defined for fan beam projection data which is more faster than parallel beam projection.

Keywords: computed tomography, convolution backprojection, radon transform, fan beam

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Authors: Karam Chand Gupta

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When steel reinforcement is placed in mesh form in circular concrete slab at base or domes at top in case of over head service reservoir or any other structure, it is difficult to estimate/measure the total quantity of steel that would be needed or placed. For the purpose of calculating the total length of the steel bars, at present, the practice is – the length of each bar is measured and then added up. This is tiresome and time consuming process. I have derived a mathematics formula with the help of which we can calculate in one line the quantity of total steel that will be needed. This will not only make it easy and time saving but also avoids any error in making entries and calculations.

Keywords: dome, mesh, slab, steel

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Authors: A. Shahsavar, Z. Jakub

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Due to the outstanding properties of the 2D metal-organic frameworks (MOF), intensive computational and experimental studies have been done. However, the lack of fundamental studies of MOFs on the graphene backbone is observed. This work studies Fe and Ni as metal and tetracyanoquinodimethane (TCNQ) with a high electron affinity as an organic linker functionalized on graphene. Here we present DFT calculations results to unveil the electronic and magnetic properties of iron and nickel-TCNQ physisorbed on graphene. Adsorption and Fermi energies, structural, and magnetic properties will be reported. Our experimental observations prove Fe- and NiTCNQ@Gr/Ir(111) are thermally highly stable up to 500 and 250°C, respectively, making them promising materials for single-atom catalysts or high-density storage media.

Keywords: DFT, graphene, MTCNQ, self-assembly

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Authors: Lingge Tan, Hongpeng Xu, Jieun Yang, Maarten Hornikx

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Acoustic diffusers are important components in enhancing the quality of room acoustics. This paper provides a type of modular diffuser based on the Sierpinski Triangle of the plane and combines it with fractal theory to expand the effective frequency range. In numerical calculations and full-scale model experiments, the effect of fractal design elements on normal-incidence diffusion coefficients is examined. It is demonstrated the reasonable times of iteration of modules is three, and the coverage density is 58.4% in the design frequency from 125Hz to 4kHz.

Keywords: acoustic diffuser, fractal, Sierpinski-triangle, diffusion coefficient

Procedia PDF Downloads 151

Authors: Derrouazin Mohammed Redhouane, Souakri Mohammed Lotfi, Henini Ghania

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This work consists, first of all, of mastering one of the powerful process simulation tools currently used in the industrial processes, which is the HYSYS sizing software, and second, of simulating a petroleum distillation column. This study is divided into two parts; where the first one consists of a dimensioning of the column with a fast approximating method using state equations, iterative calculations, and then a precise simulation method with the HYSYS software. The second part of this study is a hydrodynamic study in order to verify by obtained results the proper functioning of the plates.

Keywords: industry process engineering, water distillation, environment, HYSYS simulation tool

Procedia PDF Downloads 129

Authors: C. Andreu Sabater, D. Drago, C. Key-aberg, W. Moukrim, B. Naccache

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Present study concerns the optimization of a new vertical axis wind turbine system associated to a dynamoelectric motor. The system is composed by three Savonius wind turbines, arranged in an equilateral triangle. The idea is to propose a new concept of wind turbines through a technical approach allowing find a specific power never obtained before and therefore, a significant reduction of installation costs. In this work different wind flows across the system have been simulated, as well as precise definition of parameters and relations established between them. It will allow define the optimal rotor specific power for a given volume. Calculations have been developed with classical Savonius dimensions.

Keywords: VAWT, savonius, specific power, optimization, weibull

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Authors: Kaaryn Cater

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People vary in how they perceive, process, and react to internal, external, social, and emotional environmental factors; some are more sensitive than others. Compassionate people have a highly reactive nervous system and are more impacted by positive and negative environmental conditions (Differential Susceptibility). Further, some sensitive individuals are disproportionately able to benefit from positive and supportive environments without necessarily suffering negative impacts in less supportive environments (Vantage Sensitivity). Environmental sensitivity is underpinned by physiological, genetic, and personality/temperamental factors, and the phenotypic expression of high sensitivity is Sensory Processing Sensitivity. The hallmarks of Sensory Processing Sensitivity are deep cognitive processing, emotional reactivity, high levels of empathy, noticing environmental subtleties, a tendency to observe new and novel situations, and a propensity to become overwhelmed when over-stimulated. Several educational advantages associated with high sensitivity include creativity, enhanced memory, divergent thinking, giftedness, and metacognitive monitoring. High sensitivity can also lead to some educational challenges, particularly managing multiple conflicting demands and negotiating low sensory thresholds. A mixed methods study was undertaken. In the first quantitative study, participants completed the Perceived Success in Study Survey (PSISS) and the Highly Sensitive Person Scale (HSPS-12). Inclusion criteria were current or previous postsecondary education experience. The survey was presented on social media, and snowball recruitment was employed (n=365). The Excel spreadsheets were uploaded to the statistical package for the social sciences (SPSS)26, and descriptive statistics found normal distribution. T-tests and analysis of variance (ANOVA) calculations found no difference in the responses of demographic groups, and Principal Components Analysis and the posthoc Tukey calculations identified positive associations between high sensitivity and three of the five PSISS factors. Further ANOVA calculations found positive associations between the PSISS and two of the three sensitivity subscales. This study included a response field to register interest in further research. Respondents who scored in the 70th percentile on the HSPS-12 were invited to participate in a semi-structured interview. Thirteen interviews were conducted remotely (12 female). Reflexive inductive thematic analysis was employed to analyse data, and a descriptive approach was employed to present data reflective of participant experience. The results of this study found that compassionate students prioritize work-life balance; employ a range of practical metacognitive study and self-care strategies; value independent learning; connect with learning that is meaningful; and are bothered by aspects of the physical learning environment, including lighting, noise, and indoor environmental pollutants. There is a dearth of research investigating sensitivity in the educational context, and these studies highlight the need to promote widespread education sector awareness of environmental sensitivity, and the need to include sensitivity in sector and institutional diversity and inclusion initiatives.

Keywords: differential susceptibility, highly sensitive person, learning, neurosensitivity, sensory processing sensitivity, vantage sensitivity

Procedia PDF Downloads 65

Authors: Elragig Aiman, Dreiwi Hanan, Townley Stuart, Elmabrook Idriss

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In this paper, we reconsider the analysis of the Oregonator model. We highlight an error in this analysis which leads to an incorrect depiction of the parameter region in which diffusion driven instability is possible. We believe that the cause of the oversight is the complexity of stability analyses based on eigenvalues and the dependence on parameters of matrix minors appearing in stability calculations. We regenerate the parameter space where Turing patterns can be seen, and we use the common Lyapunov function (CLF) approach, which is numerically reliable, to further confirm the dependence of the results on diffusion coefficients intensities.

Keywords: diffusion driven instability, common Lyapunov function (CLF), turing pattern, positive-definite matrix

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Authors: Hammad Khalid

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In this paper, a strategy for computerized arranging of Fiber to the Home (FTTH) get to systems is proposed. We presented an efficient methodology for arranging access organize framework. The GIS information and a lot of calculations were utilized to make the arranging procedure increasingly programmed. The technique clarifies various strides of the arranging process. Considering various situations, various designs can be produced by utilizing the technique. It was likewise conceivable to produce the designs in an extremely brief temporal contrast with the conventional arranging. A contextual investigation is considered to delineate the utilization and abilities of the arranging technique. The technique, be that as it may, doesn't completely robotize the arranging however, make the arranging procedure fundamentally quick. The outcomes and dialog are displayed and end is given at last.

Keywords: FTTH, GIS, robotize, plan

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Authors: Andrea Leon, J. M. Florez, P. Vargas

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The effect of hydrogen adsorption on the magnetic properties of fcc Ni has been calculated using the linear-muffin-tin-orbital formalism and using the local-density approximation for the exchange y correlation. The calculations for the ground state show that the sequential addition of hydrogen atoms is found to monotonically reduce the total magnetic moment of the Ni fcc structure, as a result of changes in the exchange-splitting parameter and in the Fermi energy. In order to physically explain the effect of magnetization reduction as the Hydrogen concentration increases, we propose a Stoner impurity model to describe the influence of H impurity on the magnetic properties of Nickel.

Keywords: electronic structure, magnetic properties, Nickel hydride, stoner model

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Authors: F. Bendahma, S. Bentata, S. Cherid, A. Zitouni, S. Terkhi, T. Lantri, Y. Sefir, Z. F. Meghoufel

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We examine the electronic transport properties in Al_xGa_1-xAs/GaAs superlattices. Using the transfer-matrix technique and the exact Airy function formalism, we investigate theoretically the effect of structural parameters on the electronic energy spectra of trimer thickness barrier (TTB). Our numerical calculations showed that the localization length of the states becomes more extended when the disorder is correlated (trimer case). We have also found that the resonant tunneling time (RTT) is of the order of several femtoseconds.

Keywords: electronic transport properties, structural parameters, superlattices, transfer-matrix technique

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Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad, T. Lantri, A. Zitouni

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The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states as well as the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study prove that the compound is half-metallic ferromagnetic however the results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: cubic, DFT, electronic properties, magnetic moment, spintronics

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Authors: S. Bentata, W. Benstaali, A. Abbad, H. A. Bentounes, B. Bouadjemi

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The full potential linear augmented plane wave (FPLAPW) based on density-functional theory (DFT) is employed to study the electronic, magnetic and optical properties of some transition metals doped ZnSe. Calculations are carried out by varying the doped atoms. Four 3D transition elements were used as a dopant: Cr, Mn, Co and Cu in order to induce spin polarization. Our results show that, Mn and Cu-doped ZnSe could be used in spintronic devices only if additional dopants are introduced, on the contrary, transition elements showing delocalized quality such as Cr, and Co doped ZnSe might be promising candidates for application in spintronic.

Keywords: spin-up, spin-down, magnetic properties, transition metal, composite materials

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Authors: Mokhtar Nikgoo

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Road definition and road construction: in engineering literature, a road is defined as a means of communication between two different places by air, land, and sea. In this way, all sea, land, and air routes are considered as roads. Road construction is an operation to create a road on the ground between 2 points with a specified width, which includes works such as subgrade, paving, placing tables, and traffic signs on the road. In this article, the stages of road construction are explained from the beginning to the end. Road construction is generally done in the construction of rural, urban, and inter-city roads, and according to the special conditions of this area, the precision of engineers in its design and calculations is very important. For example, if the design of a road does not pay enough attention to the way the road curves, there will undoubtedly be countless accidents. Also, adjusting the road surface and its durability and uniformity are among the things that engineers solve according to the upcoming obstacles.

Keywords: road construction, surveying, freeway, pavement, excavator

Procedia PDF Downloads 94

Authors: Amin Tarzi

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The government of the Islamic Republic of Afghanistan was expected to keep the Taliban insurgents at bay after the departure of North Atlantic Treaty Organization (NATO)-led forces in 2021, especially given the two decades of effort to establish security forces to safeguard Western-backed governing institutions. This articles reviews the reasons for the failure of the much larger and better-equipped Afghan National Security Forces (ANSF) to stop the Taliban from taking over the Afghan capital of Kabul in a few days and analyzes the often-forgotten dimension of strategic calculations in this dialogue—namely the societal dimension. In this article, the author argues that this is one of the primary reasons that the ANSF and the Afghan government collapsed.

Keywords: societal warfare, Afghanistan, NATO, Taliban, military strategy

Procedia PDF Downloads 100

Authors: Ahmet Y. Arabul, Ibrahim Senol, Fatma Keskin Arabul, Mustafa G. Aydeniz, Yasemin Oner, Gokhan Kalkan

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In the standards of IEC 60076-2 and IEC 60076-7, three different hot-spot temperature estimation methods are suggested. In this study, the algorithms which used in hot-spot temperature calculations are analyzed by comparing the algorithms with the results of an experimental set-up made by a Transformer Monitoring System (TMS) in use. In tested system, TMS uses only top oil temperature and load ratio for hot-spot temperature calculation. And also, it uses some constants from standards which are on agreed statements tables. During the tests, it came out that hot-spot temperature calculation method is just making a simple calculation and not uses significant all other variables that could affect the hot-spot temperature.

Keywords: Hot-spot temperature, monitoring system, power transformer, smart grid

Procedia PDF Downloads 573

Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad, T. Lantri, A. Zitouni

Abstract:

The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states aswellas the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study shows that the robust half-metallicity makes the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: Perovskite, DFT, electronic properties, Magnetic moment, half-metallic

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Authors: R. Kiš, M. Malcho, M. Janovcová

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This work aims to present a numerical analysis of the natural gas which flows through a high-pressure pipeline and an orifice plate, through the use of CFD methods. The paper contains CFD calculations for the flow of natural gas in a pipe with different geometry used for the orifice plates. One of them has a standard geometry and a shape without any deformation and the other is deformed by the action of the pressure differential. It shows the behaviour of natural gas in a pipeline using the velocity profiles and pressure fields of the gas in both models with their differences. The entire research is based on the elimination of any inaccuracy which should appear in the flow of the natural gas measured in the high-pressure pipelines of the gas industry and which is currently not given in the relevant standard.

Keywords: orifice plate, high-pressure pipeline, natural gas, CFD analysis

Procedia PDF Downloads 382

Authors: Noreen Pulte

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Prior to the 'Back to Sleep' Campaign in 1992, 1 of every 300 infants seen by Advanced Practice Providers had plagiocephaly. Insufficient attention is given to plagiocephaly and brachycephaly diagnoses in practice and pediatric education. In this talk, Nurse Practitioners and Pediatric Providers will be able to: (1) identify red flags associated with head shape abnormalities, (2) learn techniques they can teach parents to prevent head shape abnormalities, and (3) differentiate between plagiocephaly, brachycephaly, and craniosynostosis. The presenter is a Primary Care Pediatric Nurse Practitioner at Ann & Robert H. Lurie Children's Hospital of Chicago and the primary provider for its head shape abnormality clinics. She will help participants translate key information obtained from birth history, review of systems, and developmental history to understand risk factors for head shape abnormalities and progression of deformities. Synostotic and non-synostotic head shapes will be explained to help participants differentiate plagiocephaly and brachycephaly from synostotic head shapes. This knowledge is critical for the prompt referral of infants with craniosynostosis for surgical evaluation and correction. Rapid referral for craniosynostosis can possibly direct the patient to a minimally invasive surgical procedure versus a craniectomy. As for plagiocephaly and brachycephaly, this timely referral can also aid in a physical therapy referral if necessitated, which treats torticollis and aids in improving head shape. A well-timed referral to a head shape clinic can possibly eliminate the need for a helmet and/or minimize the time in a helmet. Practitioners will learn the importance of obtaining head measurements using calipers. The presenter will explain head calculations and how the calculations are interpreted to determine the severity of the head shape abnormalities. Severity defines the treatment plan. Participants will learn when to refer patients to a head shape abnormality clinic and techniques they should teach parents to perform while waiting for the referral appointment. The purpose, mechanics, and logistics of helmet therapy, including optimal time to initiate helmet therapy, recommended helmet wear-time, and tips for helmet therapy compliance, will be described. Case scenarios will be incorporated into the presenter's presentation to support learning. The salient points of the case studies will be explained and discussed. Practitioners will be able to immediately translate the knowledge and skills gained in this presentation into their clinical practice.

Keywords: plagiocephaly, brachycephaly, craniosynostosis, red flags

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Authors: Łukasz Grabowski, Michał Gęca, Mirosław Wendeker

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This paper presents the simulation results of a new opposed piston diesel engine to power a light aircraft. Created in the AVL Boost, the model covers the entire charge passage, from the inlet up to the outlet. The model shows fuel injection into cylinders and combustion in cylinders. The calculation uses the module for two-stroke engines. The model was created using sub-models available in this software that structure the model. Each of the sub-models is complemented with parameters in line with the design premise. Since engine weight resulting from geometric dimensions is fundamental in aircraft engines, two configurations of stroke were studied. For each of the values, there were calculated selected operating conditions defined by crankshaft speed. The required power was achieved by changing air fuel ratio (AFR). There was also studied brake specific fuel consumption (BSFC). For stroke S1, the BSFC was lowest at all of the three operating points. This difference is approximately 1-2%, which means higher overall engine efficiency but the amount of fuel injected into cylinders is larger by several mg for S1. The cylinder maximum pressure is lower for S2 due to the fact that compressor gear driving remained the same and boost pressure was identical in the both cases. Calculations for various values of boost pressure were the next stage of the study. In each of the calculation case, the amount of fuel was changed to achieve the required engine power. In the former case, the intake system dimensions were modified, i.e. the duct connecting the compressor and the air cooler, so its diameter D = 40 mm was equal to the diameter of the compressor outlet duct. The impact of duct length was also examined to be able to reduce the flow pulsation during the operating cycle. For the so selected geometry of the intake system, there were calculations for various values of boost pressure. The boost pressure was changed by modifying the gear driving the compressor. To reach the required level of cruising power N = 68 kW. Due to the mechanical power consumed by the compressor, high pressure ratio results in a worsened overall engine efficiency. The figure on the change in BSFC from 210 g/kWh to nearly 270 g/kWh shows this correlation and the overall engine efficiency is reduced by about 8%. Acknowledgement: This work has been realized in the cooperation with The Construction Office of WSK "PZL-KALISZ" S.A." and is part of Grant Agreement No. POIR.01.02.00-00-0002/15 financed by the Polish National Centre for Research and Development.

Keywords: aircraft, diesel, engine, simulation

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Authors: R. S. Vikaash, S. Vinodh, T. S. Sai Prashanth

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Six sigma is a defect reduction strategy enabling modern organizations to achieve business prosperity. The practitioners are in need to select best six sigma project among the available alternatives to achieve customer satisfaction. In this circumstance, this article presents a study in which six sigma project selection is formulated as Multi-Criteria Decision-Making(MCDM) problem and the best project has been found using AHP. Five main governing criteria and 14 sub criteria are being formulated. The decision maker’s inputs were gathered and computations were performed. The project with the high values from the set of projects is selected as the best project. Based on calculations, Project “P1”is found to be the best and further deployment actions have been undertaken in the organization.

Keywords: six Sigma, project selection, MCDM, analytic hierarchy process, business prosperity

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Authors: Djelloul Benatiallah, Ali Benatiallah, Abdelkader Harouz

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Geographic Information Systems (GIS) include various methods and computer techniques to model, capture digitally, store, manage, view and analyze. Geographic information systems have the characteristic to appeal to many scientific and technical field, and many methods. In this article we will present a complete and operational geographic information system, following the theoretical principles of data management and adapting to spatial data, especially data concerning the monitoring of drinking water supply wells (DWS) Adrar region. The expected results of this system are firstly an offer consulting standard features, updating and editing beneficiaries and geographical data, on the other hand, provides specific functionality contractors entered data, calculations parameterized and statistics.

Keywords: GIS, DWS, drilling, Adrar

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Authors: R. Ziaie Moayed, B. Mohammadi-Haji

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Stone columns have been widely employed to improve the load-settlement characteristics of soft soils. The results of two small scale displacement control loading tests on stone columns were used in order to validate numerical finite element simulations. Additionally, a series of numerical calculations of static loading have been performed on strengthened raft footing to investigate the effects of using stone columns on bearing capacity of footings. The bearing capacity of single and group of stone columns under static loading compares with unimproved ground.

Keywords: circular raft footing, numerical analysis, validation, vertically encased stone column

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Authors: Michael Danilov, Sergei Iskakov, Vladimir Mazurenko

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The present paper describes a high-performance parallel realization of an exact diagonalization solver for quantum-electron models in a shared memory computing system. The proposed algorithm contains a storage format for efficient computing eigenvalues and eigenvectors of a quantum electron Hamiltonian matrix. The results of the test calculations carried out for 15 sites Hubbard model demonstrate reduction in the required memory and good multiprocessor scalability, while maintaining performance of the same order as compressed row storage.

Keywords: sparse matrix, compressed format, Hubbard model, Anderson model

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

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Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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Authors: Mingmei Zhang, Xinyong Li

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AgInS₂/SnS₂ (AIS) nanocomposites were synthesized by a simple hydrothermal method. The morphology and composition of the fabricated AIS nanocomposites were investigated by field-emission scanning electron microscopy (SEM), X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM) and X-ray photoelectron spectroscopy (XPS). Moreover, the as-prepared AIS photocatalysts exhibited excellent photocatalytic activities for the degradation of Norfloxacin (NOR), mainly due to its high optical absorption and separation efficiency of photogenerated electron-hole pairs, as evidenced by UV–vis diffusion reflection spectra (DRS) and Surface photovoltage (SPV) spectra. Furthermore, the interfacial charges transfer mechanism was also discussed by DFT calculations.

Keywords: AIS nanocomposites, electron-hole pairs, charges transfer, DFTcaculations

Procedia PDF Downloads 188