Search results for: DFT calculations

Authors: H. A. Bentounes, A. Abbad, W. Benstaali

Abstract:

Using first principles calculations based on the density functional theory and local spin density approximation, we investigate optical properties of GaFeMnN quaternary compound. Results show that optical properties confirm that GaFeMnN can be a good candidate in the design of thin film solar cells in the visible and ultraviolet parts of the spectrum, and a good sensor in the infrared

Keywords: GaN, optical absorption, semi-metallic, dielectric function

Procedia PDF Downloads 346

Authors: Anuj Srivastava, Kuldeep Kumar

Abstract:

This paper proposes a numerical study of volute tongue design, which affects the centrifugal compressor operating range and pressure recovery. Increased efficiency has been the traditional importance of compressor design. However, the increased operating range has become important in an age of ever-increasing productivity and energy costs in the turbomachinery industry. Efficiency and overall operating range are the two most important parameters studied to evaluate the aerodynamic performance of centrifugal compressor. Volute is one of the components that have significant effect on these two parameters. Choice of volute tongue geometry has major role in compressor performance, also affects performance map. The author evaluates the trade-off on using pull-back tongue geometry on centrifugal compressor performance. In present paper, three different tongue positions and shapes are discussed. These designs are compared in terms of pressure recovery coefficient, pressure loss coefficient, and stable operating range. The detailed flow structures for various volute geometries and pull back angle near tongue are studied extensively to explore the fluid behavior. The viscous Navier-Stokes equations are used to simulate the flow inside the volute. The numerical calculations are compared with thermodynamic 1-D calculations. Author concludes that the increment in compression ratio accompanies with more uniform pressure distribution in the modified tongue shape and location, a uniform static pressure around the circumferential which build a more uniform flow in the impeller and diffuser. Also, the blockage at the tongue of the volute was causing circumferentially nonuniformed pressure along the volute. This nonuniformity may lead impeller and diffuser to operate unstably. However, it is not the volute that directly controls the stall.

Keywords: centrifugal compressor volute, tongue geometry, pull-back, compressor performance, flow instability

Procedia PDF Downloads 129

Authors: Hadda Krarcha, S. Messaasdi

Abstract:

In order to investigate Hafnium transition metal alloys HfM (M= Co, Ir, Os,Pt, Rh, Ru) phase diagrams in the region of 50/50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the enthalpies of formation of HfM compounds at B2 (CsCl) structure type. The obtained enthalpies of formation are discussed and compared to some of the existing models and available experimental data.

Keywords: enthalpy of formation, transition metal, binarry compunds, hafnium

Procedia PDF Downloads 451

Authors: Vladimir Messerle, Alfred Mosse, Alexandr Ustimenko, Oleg Lavrichshev

Abstract:

Hygiene and sanitary study of typical medical-biological waste made in Kazakhstan, Russia, Belarus and other countries show that their risk to the environment is much higher than that of most chemical wastes. For example, toxicity of solid waste (SW) containing cytotoxic drugs and antibiotics is comparable to toxicity of radioactive waste of high and medium level activity. This report presents the results of the thermodynamic analysis of thermal processing of SW and experiments at the developed plasma unit for SW processing. Thermodynamic calculations showed that the maximum yield of the synthesis gas at plasma gasification of SW in air and steam mediums is achieved at a temperature of 1600K. At the air plasma gasification of SW high-calorific synthesis gas with a concentration of 82.4% (СO – 31.7%, H2 – 50.7%) can be obtained, and at the steam plasma gasification – with a concentration of 94.5% (СO – 33.6%, H2 – 60.9%). Specific heat of combustion of the synthesis gas produced by air gasification amounts to 14267 kJ/kg, while by steam gasification - 19414 kJ/kg. At the optimal temperature (1600 K), the specific power consumption for air gasification of SW constitutes 1.92 kWh/kg, while for steam gasification - 2.44 kWh/kg. Experimental study was carried out in a plasma reactor. This is device of periodic action. The arc plasma torch of 70 kW electric power is used for SW processing. Consumption of SW was 30 kg/h. Flow of plasma-forming air was 12 kg/h. Under the influence of air plasma flame weight average temperature in the chamber reaches 1800 K. Gaseous products are taken out of the reactor into the flue gas cooling unit, and the condensed products accumulate in the slag formation zone. The cooled gaseous products enter the gas purification unit, after which via gas sampling system is supplied to the analyzer. Ventilation system provides a negative pressure in the reactor up to 10 mm of water column. Condensed products of SW processing are removed from the reactor after its stopping. By the results of experiments on SW plasma gasification the reactor operating conditions were determined, the exhaust gas analysis was performed and the residual carbon content in the slag was determined. Gas analysis showed the following composition of the gas at the exit of gas purification unit, (vol.%): СO – 26.5, H2 – 44.6, N2–28.9. The total concentration of the syngas was 71.1%, which agreed well with the thermodynamic calculations. The discrepancy between experiment and calculation by the yield of the target syngas did not exceed 16%. Specific power consumption for SW gasification in the plasma reactor according to the results of experiments amounted to 2.25 kWh/kg of working substance. No harmful impurities were found in both gas and condensed products of SW plasma gasification. Comparison of experimental results and calculations showed good agreement. Acknowledgement—This work was supported by Ministry of Education and Science of the Republic of Kazakhstan and Ministry of Education and Science of the Russian Federation (Agreement on grant No. 14.607.21.0118, project RFMEF160715X0118).

Keywords: coal, efficiency, ignition, numerical modeling, plasma-fuel system, plasma generator

Procedia PDF Downloads 226

Authors: K. Sekulová, M. Šimon

Abstract:

This article focuses on upper-extremity musculoskeletal disorders risk assessment model at workplace. In this model are used risk factors that are responsible for musculoskeletal system damage. Based on statistic calculations the model is able to define what risk of MSD threatens workers who are under risk factors. The model is also able to say how MSD risk would decrease if these risk factors are eliminated.

Keywords: ergonomics, musculoskeletal disorders, occupational diseases, risk factors

Procedia PDF Downloads 508

Authors: S.V. Kleyn, S.Yu. Zagorodnov, А.А. Kokoulina

Abstract:

Technogenic emissions of the mining and processing complex are characterized by a high content of chemical components and solid dust particles. However, each industrial enterprise and the surrounding area have features that require refinement and parameterization. Numerous studies have shown the negative impact of fine dust PM10 and PM2.5 on the health, as well as the possibility of toxic components absorption, including heavy metals by dust particles. The target of the study was the quantitative assessment of the fractional and particle size composition of ambient air dust in the area of impact by primary magnesium production complex. Also, we tried to describe the morphology features of dust particles. Study methods. To identify the dust emission sources, the analysis of the production process has been carried out. The particulate composition of the emissions was measured using laser particle analyzer Microtrac S3500 (covered range of particle size is 20 nm to 2000 km). Particle morphology and the component composition were established by electron microscopy by scanning microscope of high resolution (magnification rate - 5 to 300 000 times) with X-ray fluorescence device S3400N ‘HITACHI’. The chemical composition was identified by X-ray analysis of the samples using an X-ray diffractometer XRD-700 ‘Shimadzu’. Determination of the dust pollution level was carried out using model calculations of emissions in the atmosphere dispersion. The calculations were verified by instrumental studies. Results of the study. The results demonstrated that the dust emissions of different technical processes are heterogeneous and fractional structure is complicated. The percentage of particle sizes up to 2.5 micrometres inclusive was ranged from 0.00 to 56.70%; particle sizes less than 10 microns inclusive – 0.00 - 85.60%; particle sizes greater than 10 microns - 14.40% -100.00%. During microscopy, the presence of nanoscale size particles has been detected. Studied dust particles are round, irregular, cubic and integral shapes. The composition of the dust includes magnesium, sodium, potassium, calcium, iron, chlorine. On the base of obtained results, it was performed the model calculations of dust emissions dispersion and establishment of the areas of fine dust РМ 10 and РМ 2.5 distribution. It was found that the dust emissions of fine powder fractions PM10 and PM2.5 are dispersed over large distances and beyond the border of the industrial site of the enterprise. The population living near the enterprise is exposed to the risk of diseases associated with dust exposure. Data are transferred to the economic entity to make decisions on the measures to minimize the risks. Exposure and risks indicators on the health are used to provide named patient health and preventive care to the citizens living in the area of negative impact of the facility.

Keywords: dust emissions, еxposure assessment, PM 10, PM 2.5

Procedia PDF Downloads 235

Authors: Jessica Cecchinelli, Amer Ali

Abstract:

The continuing growth in road traffic and the resultant impact on the level of pollution and safety especially in urban areas have led local and national authorities to reduce traffic speed and flow in major towns and cities. Various boroughs of London have recently reduced the in-city speed limit from 30mph to 20mph mainly to calm traffic, improve safety and reduce noise and vibration. This paper reports the detailed field measurements using noise sensor and analyser and the corresponding theoretical calculations and analysis of the noise levels on a number of roads in the central London Borough of Camden where speed limit was reduced from 30mph to 20mph in all roads except the major routes of the ‘Transport for London (TfL)’. The measurements, which included the key noise levels and scales at residential streets and main roads, were conducted during weekdays and weekends normal and rush hours. The theoretical calculations were done according to the UK procedure ‘Calculation of Road Traffic Noise 1988’ and with conversion to the European L-day, L-evening, L-night, and L-den and other important levels. The current study also includes comparable data and analysis from previously measured noise in the Borough of Camden and other boroughs of central London. Classified traffic flow and speed on the roads concerned were observed and used in the calculation part of the study. Relevant data and description of the weather condition are reported. The paper also reports a field survey in the form of face-to-face interview questionnaires, which was carried out in parallel with the field measurement of noise, in order to ascertain the opinions and views of local residents and workers in the reduced speed zones of 20mph. The main findings are that the reduction in speed had reduced the noise pollution on the studied zones and that the measured and calculated noise levels for each speed zone are closely matched. Among the other findings was that of the field survey of the opinions and views of the local residents and workers in the reduced speed 20mph zones who supported the scheme and felt that it had improved the quality of life in their areas giving a sense of calmness and safety particularly for families with children, the elderly, and encouraged pedestrians and cyclists. The key conclusions are that lowering the speed limit in built-up areas would not just reduce the number of serious accidents but it would also reduce the noise pollution and promote clean modes of transport particularly walking and cycling. The details of the site observations and the corresponding calculations together with critical comparative analysis and relevant conclusions will be reported in the full version of the paper.

Keywords: noise calculation, noise field measurement, road traffic noise, speed limit in london, survey of people satisfaction

Procedia PDF Downloads 405

Authors: Ali Mohammadi

Abstract:

Whenever there is a need to dig the ground, the presence of a surveyor is required to control the map. In projects such as dams and tunnels, these controls are more important because any mistakes can increase the cost. Also, time is great importance in These projects have and one of the ways to reduce the drilling time is to use techniques that can reduce the mapping time in these projects. Nowadays, with the existence of mobile phones, we can design apps that perform calculations and drawing for us on the mobile phone. Also, if we have a device that requires a computer to access its information, by designing an app, we can transfer its information to the mobile phone and use it, so we will not need to go to the office.

Keywords: app, tunnel, excavation, dam

Procedia PDF Downloads 23

Authors: Ganbat Danaa, Chuluundorj Puntsag

Abstract:

The steel structures of the Oyu-Tolgoi mining Concentrator plant are corroded during operation, which raises doubts about the continued use of some important structures of the plant, which is one of the problems facing the plant's regular operation. As a part of the main operation of the plant, the bottom part of the pressure vessel, which plays an important role in the reliable operation of the concentrate filter-drying unit, was heavily corroded, so it was necessary to study by engineering calculations, modeling, and simulation using modern advanced engineering programs and methods. The purpose of this research is to investigate whether the corroded part of the pressure vessel can be used normally in the future using advanced engineering software and to predetermine the remaining life of the time of the pressure vessel based on engineering calculations. When the thickness of the bottom part of the pressure vessel was thinned by 0.5mm due to corrosion detected by non-destructive testing, finite element analysis using ANSYS WorkBench software was used to determine the mechanical stress, strain and safety factor in the wall and bottom of the pressure vessel operating under 2.2 MPa working pressure, made conclusions on whether it can be used in the future. According to the recommendations, by using sand-blast cleaning and anti-corrosion paint, the normal, continuous and reliable operation of the Concentrator plant can be ensured, such as ordering new pressure vessels and reducing the installation period. By completing this research work, it will be used as a benchmark for assessing the corrosion condition of steel parts of pressure vessels and other metallic and non-metallic structures operating under severe conditions of corrosion, static and dynamic loads, and other deformed steels to make analysis of the structures and make it possible to evaluate and control the integrity and reliable operation of the structures.

Keywords: corrosion, non-destructive testing, finite element analysis, safety factor, structural reliability

Procedia PDF Downloads 20

Authors: Gumashta Raghvendra, Gumashta Jyotsna

Abstract:

Aim and Objective of Study : The use of Horrock’s Apparatus by health care worker requires onsite mathematical calculations for estimation of ‘volume of water’ and ‘amount of bleaching powder’ necessary as per the serial number of first cup showing blue coloration after adding freshly prepared starch-iodide indicator solution. In view of the difficulties of two simultaneous calculations required to be done, the use of Horrock’s Apparatus is not routinely done by health care workers because it is impractical and inconvenient Material and Methods: Arbitrary use of bleaching powder in wells results in hyper-chlorination or hypo-chlorination of well defying the purpose of adequate chlorination or non-usage of well water due to hyper-chlorination. Keeping this in mind two nomograms have been developed, one to assess the volume of well using depth and diameter of well and the other to know the quantity of bleaching powder to b added using the number of the cup of Horrock’s apparatus which shows the colour indication. Result & Conclusion: Out of thus developed two self-speaking interlinked easy charts, first chart will facilitate bypassing requirement of formulae ‘πr2h’ for water volume (ready reckoner table with depth of water shown on ‘X’ axis and ‘diameter of well’ on ‘Y’ axis) and second chart will facilitate bypassing requirement formulae ‘2ab/455’ (where ‘a’ is for ‘serial number of cup’ and ‘b’ is for ‘water volume’, while ready reckoner table showing ‘water volume’ shown on ‘X’ axis and ‘serial number of cup’ on ‘Y’ axis). The use of these two charts will help health care worker to immediately known, by referring the two charts, about the exact requirement of bleaching powder. Thus, developed ready reckoner charts will be easy and convenient to use for ensuring prevention of water-borne diseases occurring due to hypo-chlorination, especially in rural India and other developing countries.

Keywords: apparatus, bleaching, chlorination, Horrock’s, nomogram

Procedia PDF Downloads 443

Authors: S. Mousavian, F. Mousavian, V. Nikkhah Rashidabad

Abstract:

Cubic equations of state like Redlich–Kwong (RK) EOS have been proved to be very reliable tools in the prediction of phase behavior. Despite their good performance in compositional calculations, they usually suffer from weaknesses in the predictions of saturated liquid density. In this research, RK equation was modified. The result of this study shows that modified equation has good agreement with experimental data.

Keywords: equation of state, modification, ammonia, genetic algorithm

Procedia PDF Downloads 345

Authors: K. Sekulová, M. Šimon

Abstract:

The article demonstrates on a case study how it is possible to identify MSD risk. It is based on a dissertation risk identification model of occupational diseases formation in relation to the work activity that determines what risk can endanger workers who are exposed to the specific risk factors. It is evaluated based on statistical calculations. These risk factors are main cause of upper-extremities musculoskeletal disorders.

Keywords: case study, upper-extremity musculoskeletal disorders, ergonomics, risk identification

Procedia PDF Downloads 468

Authors: T. Walczak, J. K. Grabski, P. Fritzkowski, M. Stopa

Abstract:

Objectives of the study are i) to perform numerical simulations that permit an analysis of the dynamics of subretinal fluid when an implant has induced scleral intussusception and ii) assess the impact of the physical parameters of the model on the flow rate. Computer simulations were created using finite element method (FEM) based on a model that takes into account the interaction of a viscous fluid (subretinal fluid) with a hyperelastic body (retina). The purpose of the calculation was to investigate the dependence of the flow rate of subretinal fluid through a hole in the retina on different factors such as viscosity of subretinal fluid, material parameters of the retina, and the offset of the implant from the retina’s hole. These simulations were performed for different speeds of eye movement that reflect the behavior of the eye when reading, REM, and saccadic movements. Similar to other works in the field of subretinal fluid flow, it was assumed stationary, single sided, forced fluid flow in the considered area simulating the subretinal space. Additionally, a hyperelastic material model of the retina and parameterized geometry of the considered model was adopted. The calculations also examined the influence the direction of the force of gravity due to the position of the patient’s head on the trend of outflow of fluid. The simulations revealed that fluid outflow from the retina becomes significant with eyeball movement speed of 100°/sec. This speed is greater than in the case of reading but is four times less than saccadic movement. The increase of viscosity of the fluid increased beneficial effect. Further, the simulation results suggest that moderate eye movement speed is optimal and that the conventional prescription of the avoidance of routine eye movement following retinal detachment surgery should be relaxed. Additionally, to verify numerical results, some calculations were repeated with use of meshless method (method of fundamental solutions), which is relatively fast and easy to implement. The paper has been supported by 02/21/DSPB/3477 grant.

Keywords: CFD simulations, FEM analysis, meshless method, retinal detachment

Procedia PDF Downloads 322

Authors: Titus A. Beu

Abstract:

Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

Procedia PDF Downloads 93

Authors: Ali S. Gargoum

Abstract:

Graphical modeling plays an important role in providing efficient probability calculations in high dimensional problems (computational efficiency). In this paper, we address one of such problems where we discuss fragmenting puff models and some distributional assumptions concerning models for the instantaneous, emission readings and for the fragmenting process. A graphical representation in terms of a junction tree of the conditional probability breakdown of puffs and puff fragments is proposed.

Keywords: graphical models, influence diagrams, junction trees, Bayesian nets

Procedia PDF Downloads 370

Authors: A. Abbad, W. Benstaali

Abstract:

Using first-principles calculations based on the density functional theory and generalize gradient approximation, we predict electronic and magnetic properties of CeFeO3 orthorhombic perovskite. The calculated densities of states presented in this study identify the metallic behavior CeFeO3 when we use the GGA scheme, whereas when we use the GGA+U, we see that its exhibits half-metallic character with an integer magnetic moment of 24μB per formula unit at its equilibrium volume which makes this compound promising candidate for applications in spintronics.

Keywords: CeFeO3, magnetic moment, half-metallic, electronic properties

Procedia PDF Downloads 331

Authors: Houssam Hijazi, Laurent Cantrel, Jean-François Paul

Abstract:

Periodic DFT calculations were performed to study the chemistry of CsI particles and the possible release of volatile iodine from CsI surfaces for nuclear safety interest. The results show that water adsorbs at low temperature associatively on the (011) surface of CsI, while water desorbs at higher temperatures. On the other hand, removing iodine species from the surface requires oxidizing the surface one time for each removed iodide atom. The activation energy of removing I₂ from the surface in the presence of two OH is 1,2 eV.

Keywords: aerosols, CSI, reactivity, DFT, water adsorption

Procedia PDF Downloads 304

Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

Abstract:

Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

Procedia PDF Downloads 519

Authors: Gopalasingam Daisan

Abstract:

Landmines and ammunitions have been creating a significant threat to the people and animals, after the war, the landmines remain in the land and it plays a vital role in civilian’s security. Especially the Children are at the highest risk because they are curious. After all, an unexploded bomb can look like a tempting toy to an inquisitive child. The initial step of designing the UAS (Unmanned Aircraft Systems) for landmine detection is to choose an appropriate and effective sensor to locate the landmines and other unexploded ammunitions. The sensor weight and other components related to the sensor supporting device’s weight are taken as a payload weight. The mission requirement is to find the landmines in a particular area by making a proper path that will cover all the vicinity in the desired area. The weight estimation of the UAV (Unmanned Aerial Vehicle) can be estimated by various techniques discovered previously with good accuracy at the first phase of the design. The next crucial part of the design is to calculate the power requirement and the wing loading calculations. The matching plot techniques are used to determine the thrust-to-weight ratio, and this technique makes this process not only easiest but also precisely. The wing loading can be calculated easily from the stall equation. After these calculations, the wing area is determined from the wing loading equation and the required power is calculated from the thrust to weight ratio calculations. According to the power requirement, an appropriate engine can be selected from the available engine from the market. And the wing geometric parameter is chosen based on the conceptual sketch. The important steps in the wing design to choose proper aerofoil and which will ensure to create sufficient lift coefficient to satisfy the requirements. The next component is the tail; the tail area and other related parameters can be estimated or calculated to counteract the effect of the wing pitching moment. As the vertical tail design depends on many parameters, the initial sizing only can be done in this phase. The fuselage is another major component, which is selected based on the slenderness ratio, and also the shape is determined on the sensor size to fit it under the fuselage. The landing gear is one of the important components which is selected based on the controllability and stability requirements. The minimum and maximum wheel track and wheelbase can be determined based on the crosswind and overturn angle requirements. The minor components of the landing gear design and estimation are not the focus of this project. Another important task is to calculate the weight of the major components and it is going to be estimated using empirical relations and also the mass is added to each such component. The CG and moment of inertia are also determined to each component separately. The sensitivity of the weight calculation is taken into consideration to avoid extra material requirements and also reduce the cost of the design. Finally, the aircraft performance is calculated, especially the V-n (velocity and load factor) diagram for different flight conditions such as not disturbed and with gust velocity.

Keywords: landmine, UAS, matching plot, optimization

Procedia PDF Downloads 144

Authors: Marcin Baranski

Abstract:

This article presents a vibration diagnostic method designed for permanent magnets (PM) traction motors. Those machines are commonly used in traction drives of electrical vehicles. Specific structural properties of machines excited by permanent magnets are used in this method - electromotive force (EMF) generated due to vibrations. This work presents: field-circuit model, results of static tests, results of calculations and simulations.

Keywords: electrical vehicle, permanent magnet, traction drive, vibrations, electrical machine, eccentricity

Procedia PDF Downloads 590

Authors: Irna Malganova

Abstract:

The paper assessed the effectiveness of the use of urban functional zoning using the method of M.A. Kramer by the example of Kazan city (Republic of Tatarstan, Russian Federation) using geoinformation technologies. On the basis of the data obtained, the calculations were carried out to obtain data on population density, overcoming geographic determinism, as well as the effectiveness of the formation of urban frameworks. The authors proposed recommendations for the effectiveness of municipal frameworks in the period from 2018 to 2021: economic, social, environmental and social. The study of effective territorial planning in a given period allows to display of the dynamics of planning changes, as well as assessment of changes in the formation of urban frameworks. Based on the incoming data obtained from the master plan of the municipal formation of Kazan, in the period from 2018 to 2021, there was an increase in population by 13841 people or 1.1% of the values of 2018. In addition, the area of Kazan increased by 2419.6 hectares. In the structure of the distribution of areas of functional zones, there was an increase in such zones of the municipality as zones of residential and public purpose. Changes in functional zoning, as well as territories requiring reorganization, are presented using geoinformation technologies in open-source software Quantum Geographic Information System (QGIS 3.32). According to the calculations based on the method of functional zoning efficiency by M.A. Kreimer, the territorial-planning structure of Kazan City is quite effective. However, in the development of spatial planning concepts, it is possible to emphasize the weakened interest of the population in the development of territorial planning documents. Thus, the approach to spatial planning of Kazan differs from foreign methods and approaches based on the joint development of planning directions and development of territories of municipalities between the developers of the planning structure, business representatives and the population. The population plays the role of the target audience on which territorial planning is oriented. It follows that there is a need to satisfy the opinions and demands of the population.

Keywords: spatial development, metamorphosis, Kazan city, spatial planning, efficiency, geographic determinism., GIS, QGIS

Procedia PDF Downloads 46

Authors: Katarzyna Falkowicz

Abstract:

The work focused on the original concept of a thin-walled plate element with a cut-out, for use as a spring or load-bearing element. The subject of the study were rectangular plates with a cut-out with variable geometrical parameters and with a variable angle of fiber arrangement, made of a carbon-epoxy composite with high strength properties in an asymmetrical arrangement, subjected to uniform compression. The influence of geometrical parameters of the cut-out and the angle of fiber arrangement on the value of critical load of the structure and buckling form was investigated. Uniform thin plates are relatively cheap to manufacture, however due to their low bending stiffness; they can carry relatively small loads. The lowest form of loss of plate stability, which is the bending form, leads to its rapid destruction due to high deflection increases, with a slight increase in compressive load - low rigidity of the structure. However, the stiffness characteristics of the structure change significantly when the work of plate is forcing according to the higher flexural-torsional form of buckling. The plate is able to carry a much higher compressive load while maintaining much stiffer work characteristics in the post-critical range. The calculations carried out earlier show that plates with forced higher form of buckling are characterized by stable, progressive paths of post-critical equilibrium, enabling their use as elastic elements. The characteristics of such elements can be designed in a wide range by changing the geometrical parameters of the cut-out, i.e. height and width as well as by changing the angle of fiber arrangement The commercial ABAQUS program using the finite element method was used to develop the discrete model and perform numerical calculations. The obtained results are of significant practical importance in the design of structures with elastic elements, allowing to achieve the required maintenance characteristics of the device.

Keywords: buckling mode, numerical method, unsymmetrical laminates, thin-walled elastic elements

Procedia PDF Downloads 83

Authors: Ahmad Abdul-Razzak Aboudi Al-Issa

Abstract:

Thermal is the main important aspect in any hydraulic system since it is affected on the hydraulic system performance. Therefore must be simulated the hydraulic system -that was designed- in this aspect before constructing it. In this study, an existed expert system was using to simulate the thermal aspect of a designed hydraulic system that will be used in an industrial field. The expert system which is used in this study is (Hydraulic System Calculations), and its symbol (HSC). HSC had been designed and coded in an interactive program userfriendly named (Microsoft Visual Basic 2010).

Keywords: fluid power, hydraulic system, thermal and hydrodynamic, expert system

Procedia PDF Downloads 467

Authors: Lijuan Li

Abstract:

Nitric oxide (NO) has become a fascinating entity in biological chemistry over the past few years. It is a gaseous lipophilic radical molecule that plays important roles in several physiological and pathophysiological processes in mammals, including activating the immune response, serving as a neurotransmitter, regulating the cardiovascular system, and acting as an endothelium-derived relaxing factor. NO functions in eukaryotes both as a signal molecule at nanomolar concentrations and as a cytotoxic agent at micromolar concentrations. The latter arises from the ability of NO to react readily with a variety of cellular targets leading to thiol S-nitrosation, amino acid N-nitrosation, and nitrosative DNA damage. Nitric oxide can readily bind to metals to give metal-nitrosyl (M-NO) complexes. Some of these species are known to play roles in biological NO storage and transport. These complexes have different biological, photochemical, or spectroscopic properties due to distinctive structural features. These recent discoveries have spawned a great interest in the development of transition metal complexes containing NO, particularly its iron complexes that are central to the role of nitric oxide in the body. Spectroscopic evidence would appear to implicate species of “Fe(NO)2+” type in a variety of processes ranging from polymerization, carcinogenesis, to nitric oxide stores. Our research focuses on isolation and structural studies of non-heme iron nitrosyls that mimic biologically active compounds and can potentially be used for anticancer drug therapy. We have shown that reactions between Fe(NO)2(CO)2 and a series of imidazoles generated new non-heme iron nitrosyls of the form Fe(NO)2(L)2 [L = imidazole, 1-methylimidazole, 4-methylimidazole, benzimidazole, 5,6-dimethylbenzimidazole, and L-histidine] and a tetrameric cluster of [Fe(NO)2(L)]4 (L=Im, 4-MeIm, BzIm, and Me2BzIm), resulted from the interactions of Fe(NO)2 with a series of substituted imidazoles was prepared. Recently, a series of sulfur bridged iron di nitrosyl complexes with the general formula of [Fe(µ-RS)(NO)2]2 (R = n-Pr, t-Bu, 6-methyl-2-pyridyl, and 4,6-dimethyl-2-pyrimidyl), were synthesized by the reaction of Fe(NO)2(CO)2 with thiols or thiolates. Their structures and properties were studied by IR, UV-vis, 1H-NMR, EPR, electrochemistry, X-ray diffraction analysis and DFT calculations. IR spectra of these complexes display one weak and two strong NO stretching frequencies (νNO) in solution, but only two strong νNO in solid. DFT calculations suggest that two spatial isomers of these complexes bear 3 Kcal energy difference in solution. The paramagnetic complexes [Fe2(µ-RS)2(NO)4]-, have also been investigated by EPR spectroscopy. Interestingly, the EPR spectra of complexes exhibit an isotropic signal of g = 1.998 - 2.004 without hyperfine splitting. The observations are consistent with the results of calculations, which reveal that the unpaired electron dominantly delocalize over the two sulfur and two iron atoms. The difference of the g values between the reduced form of iron-sulfur clusters and the typical monomeric di nitrosyl iron complexes is explained, for the first time, by of the difference in unpaired electron distributions between the two types of complexes, which provides the theoretical basis for the use of g value as a spectroscopic tool to differentiate these biologically active complexes.

Keywords: di nitrosyl iron complex, metal nitrosyl, non-heme iron, nitric oxide

Procedia PDF Downloads 276

Authors: Jiwuer Jilili, Fabrizio Cossu, Udo Schwingenschlogl

Abstract:

By first-principles calculations we investigate the structural, electronic, and magnetic properties of the (LaMnO3)2/(SrTiO3)2 superlattice. We find that a monoclinic C2h symmetry is energetically favorable and that the spins order ferromagnetically. Under both compressive and tensile uniaxial strain the electronic structure of the superlattice shows a half-metallic character. In particular, a fully spin-polarized two-dimensional electron gas, which traces back to the Ti 3dxy orbitals, is achieved under compressive uniaxial strain.

Keywords: manganite, strain, 2DEG, superlattice

Procedia PDF Downloads 307

Authors: S. Louhibi-Fasla, H. Rekab Djabri, H. Achour

Abstract:

The aim of this work is to investigate the structural phase-transitions and electronic properties of copper halides. Our calculations were performed within the PLW extension to the first principle FPLMTO method, which enables an accurate treatment of all kinds of structures including the open ones. Results are given for lattice parameters, bulk modulus and its first derivatives in five different surface phases, and are compared with the available theoretical and experimental data. In the zinc-blende (B3) and PbO (B10) phases, the fundamental gap remains direct with both the top of VB and the bottom of CB located at Γ.

Keywords: FPLMTO, structural properties, Copper halides, phase transitions, ground state phase

Procedia PDF Downloads 398

Authors: Desmond Appiah, Fan Zhang, Shouqi Yuan, Wei Xueyuan, Stephen N. Asomani

Abstract:

The side channel pump has distinctive hydraulic performance characteristics over other vane pumps because of its generation of high pressure heads in only one impeller revolution. Hence, there is soaring utilization and application in the fields of petrochemical, food processing fields, automotive and aerospace fuel pumping where high heads are required at low flows. The side channel pump is characterized by unstable flow because after fluid flows into the impeller passage, it moves into the side channel and comes back to the impeller again and then moves to the next circulation. Consequently, the flow leaves the side channel pump following a helical path. However, the pressure fluctuation exhibited in the flow greatly contributes to the unwanted noise and vibration which is associated with the flow. In this paper, a side channel pump prototype was examined thoroughly through numerical calculations based on SST k-ω turbulence model to ascertain the pressure fluctuation behavior. The pressure fluctuation intensity of the 3D unstable flow dynamics were carefully investigated under different working conditions 0.8QBEP, 1.0 QBEP and 1.2QBEP. The results showed that the pressure fluctuation distribution around the pressure side of the blade is greater than the suction side at the impeller and side channel interface (z=0) for all three operating conditions. Part-load condition 0.8QBEP recorded the highest pressure fluctuation distribution because of the high circulation velocity thus causing an intense exchanged flow between the impeller and side channel. Time and frequency domains spectra of the pressure fluctuation patterns in the impeller and the side channel were also analyzed under the best efficiency point value, QBEP using the solution from the numerical calculations. It was observed from the time-domain analysis that the pressure fluctuation characteristics in the impeller flow passage increased steadily until the flow reached the interrupter which separates low-pressure at the inflow from high pressure at the outflow. The pressure fluctuation amplitudes in the frequency domain spectrum at the different monitoring points depicted a gentle decreasing trend of the pressure amplitudes which was common among the operating conditions. The frequency domain also revealed that the main excitation frequencies occurred at 600Hz, 1200Hz, and 1800Hz and continued in the integers of the rotating shaft frequency. Also, the mass flow exchange plots indicated that the side channel pump is characterized with many vortex flows. Operating conditions 0.8QBEP, 1.0 QBEP depicted less and similar vortex flow while 1.2Q recorded many vortex flows around the inflow, middle and outflow regions. The results of the numerical calculations were finally verified experimentally. The performance characteristics curves from the simulated results showed that 0.8QBEP working condition recorded a head increase of 43.03% and efficiency decrease of 6.73% compared to 1.0QBEP. It can be concluded that for industrial applications where the high heads are mostly required, the side channel pump can be designed to operate at part-load conditions. This paper can serve as a source of information in order to optimize a reliable performance and widen the applications of the side channel pumps.

Keywords: exchanged flow, pressure fluctuation, numerical simulation, side channel pump

Procedia PDF Downloads 101

Authors: Nayla El-Kork, Farah Korjieh, Ahmed Bentiba, Mahmoud Korek

Abstract:

Ab-initio calculations have been performed to investigate the spectroscopic constants for the diatomic compound BeF. Values of the internuclear distance Re, the harmonic frequency ωe, the rotational constants Be, the electronic transition energy with respect to the ground state Te, the eignvalues Ev, the abscissas of the turning points Rmin, Rmax, the rotational constants Bv and the centrifugal distortion constants Dv have been calculated for the molecule’s ground and excited electronic states. Results are in agreement with experimental data.

Keywords: spectroscopic constant, potential energy curve, diatomic molecule, spectral analysis

Procedia PDF Downloads 544

Authors: Martin Mensinger, Marjolaine Pfaffinger, Matthias Haslbeck

Abstract:

The maintenance and expansion of the railway network represents a central task for transport planning in the future. In addition to the ultimate limit states, the aspects of resource conservation and sustainability are increasingly more necessary to include in the basic engineering. Therefore, as part of the AiF research project, ‘Integrated assessment of steel and composite railway bridges in accordance with sustainability criteria’, the entire lifecycle of engineering structures is involved in planning and evaluation, offering a way to optimize the design of steel bridges. In order to reduce the life cycle costs and increase the profitability of steel structures, it is particularly necessary to consider the demands on hanger connections resulting from fatigue. In order for accurate analysis, a number simulations were conducted as part of the research project on a finite element model of a reference bridge, which gives an indication of the internal forces of the individual structural components of a tied arch bridge, depending on the stress incurred by various types of trains. The calculations were carried out on a detailed FE-model, which allows an extraordinarily accurate modeling of the stiffness of all parts of the constructions as it is made up surface elements. The results point to a large impact of the formation of details on fatigue-related changes in stress, on the one hand, and on the other, they could depict construction-specific specifics over the course of adding stress. Comparative calculations with varied axle-stress distribution also provide information about the sensitivity of the results compared to the imposition of stress and axel distribution on the stress-resultant development. The calculated diagrams help to achieve an optimized hanger connection design through improved durability, which helps to reduce the maintenance costs of rail networks and to give practical application notes for the formation of details.

Keywords: fatigue, influence line, life cycle, tied arch bridge

Procedia PDF Downloads 301

Authors: Sankara Ganesh Dhoopam, Phaneendra Aduri

Abstract:

Lattice towers are light weight structures which are primarily governed by the effects of wind loading. Ensuring a precise assessment of wind loads on the tower structure, antennas, and associated equipment is vital for the safety and efficiency of tower design. Earlier, the Indian standards are not available for design of telecom towers. Instead, the industry conventionally relied on the general building wind loading standard for calculating loads on tower components and the transmission line tower design standard for designing the angular members of the towers. Subsequently, the Bureau of Indian Standards (BIS) revised these standards and angular member design standard. While the transmission line towers are designed using the above standard, a full-scale model test will be done to prove the design. Telecom angular towers are also designed using the same with overload factor/factor of safety without full scale tower model testing. General construction in steel design code is available with limit state design approach and is applicable to the design of general structures involving angles and tubes but not used for angle member design of towers. Recently, in response to the evolving industry needs, the Bureau of Indian Standards (BIS) introduced a new standard titled “Isolated Towers, Masts, and Poles using structural steel -Code of practice” for the design of telecom towers. This study focuses on a 40m four legged angular tower to compare loading calculations and member designs between old and new standards. Additionally, a comparative analysis aligning with the new code provisions with international loading and design standards with a specific focus on American standards has been carried out. This paper elaborates code-based provisions used for load and member design calculations, including the influence of "ka" area averaging factor introduced in new wind load case.

Keywords: telecom, angular tower, PLS tower, GSM antenna, microwave antenna, IS 875(Part-3):2015, IS 802(Part-1/sec-2):2016, IS 800:2007, IS 17740:2022, ANSI/TIA-222G, ANSI/TIA-222H.

Procedia PDF Downloads 49