Search results for: TD-DFT calculations

Authors: S. Jahangir, S. H. I. Jaffery, M. Khan, Z. Zareef, A. Yar, A. Mubashir, S. Butt, L. Ali

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In this work, drilling responses and behavior of MMC was investigated in Al-Mg2Si composites. For the purpose Al-15% wt. Mg2Si, was selected from the hypereutectic region of Al- Mg2Si phase diagram. Based on hardness and tensile strength, drill bit of appropriate material and morphology was selected. The performance of different drill bits of different morphology and material was studied and analysed using experimental data. For theoretical calculations of axial thrust force and required power calculation, material factor “K” was obtained from different data charts and at the same time cutting forces (drilling forces) were practically obtained using a Peizo electric force dynamometer. These results show the role of reinforcement particles on the machinability of MMCs and provide a useful guide for a better control and optimized drilling parameters for the drilling process. Furthermore, in this work, comparison of MMC with non -reinforced Aluminum Alloy regarding drilling operation was also studied.

Keywords: drilling, metal matrix composite (MMC), cutting forces, thrust force

Procedia PDF Downloads 430

Authors: Martha E. Aguiar-Barrera, Humberto Gutierrez-Pulido, Veronica Vargas-Alejo

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Identifying and modeling random phenomena is a fundamental cognitive process to understand and transform reality. Recognizing situations governed by chance and giving them a scientific interpretation, without being carried away by beliefs or intuitions, is a basic training for citizens. Hence the importance of generating teaching-learning processes, supported using technology, paying attention to model creation rather than only executing mathematical calculations. In order to develop the student's knowledge about basic probability distributions and decision making; in this work a model eliciting activity (MEA) is reported. The intention was applying the Model and Modeling Perspective to design an activity related to civil engineering that would be understandable for students, while involving them in its solution. Furthermore, the activity should imply a decision-making challenge based on sample data, and the use of the computer should be considered. The activity was designed considering the six design principles for MEA proposed by Lesh and collaborators. These are model construction, reality, self-evaluation, model documentation, shareable and reusable, and prototype. The application and refinement of the activity was carried out during three school cycles in the Probability and Statistics class for Civil Engineering students at the University of Guadalajara. The analysis of the way in which the students sought to solve the activity was made using audio and video recordings, as well as with the individual and team reports of the students. The information obtained was categorized according to the activity phase (individual or team) and the category of analysis (sample, linearity, probability, distributions, mechanization, and decision-making). With the results obtained through the MEA, four obstacles have been identified to understand and apply the binomial distribution: the first one was the resistance of the student to move from the linear to the probabilistic model; the second one, the difficulty of visualizing (infering) the behavior of the population through the sample data; the third one, viewing the sample as an isolated event and not as part of a random process that must be viewed in the context of a probability distribution; and the fourth one, the difficulty of decision-making with the support of probabilistic calculations. These obstacles have also been identified in literature on the teaching of probability and statistics. Recognizing these concepts as obstacles to understanding probability distributions, and that these do not change after an intervention, allows for the modification of these interventions and the MEA. In such a way, the students may identify themselves the erroneous solutions when they carrying out the MEA. The MEA also showed to be democratic since several students who had little participation and low grades in the first units, improved their participation. Regarding the use of the computer, the RStudio software was useful in several tasks, for example in such as plotting the probability distributions and to exploring different sample sizes. In conclusion, with the models created to solve the MEA, the Civil Engineering students improved their probabilistic knowledge and understanding of fundamental concepts such as sample, population, and probability distribution.

Keywords: linear model, models and modeling, probability, randomness, sample

Procedia PDF Downloads 118

Authors: B. Umaru Mohammed, Faris A. Al-Maziad, Mohammad Y. Numan

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One of the most important factors affecting the energy performance within a building is a carefully and efficiently designed facade. The primary aim of this research was to identify and present the potentiality of utilising Double-Skin Facade (DSF) construction and critically examine its effect on the energy consumption of an office building located within a maritime desert climate as to the conventional single-skin curtain wall system. A comparative analysis of the effect on the overall energy consumption within an office building was investigated in which a combination of various Double-Skin Facade configurations, systems, and cavity depths, glazing types and orientations were utilised. A computer dynamic modelling was utilised in order to ensure accurate calculations and efficient simulations of the various DSF systems due to the complex nature of the various functions within the Facade cavity. Through the use of the dynamic thermal modelling simulations, the best cavity size glazed type and orientation were determined to lead to a detailed analysis of the efficiency of each respective combination of Double-Skin Facade construction. As such the optimal facade combination for use within an office building located in a maritime desert climate was identified. Results demonstrated that a multi-story Facade, depending on its configuration, save up to 5% on annual cooling loads respect to a Corridor Facade and while vented can save unto 12% when compared to the single skin façade, on annual cooling load in the maritime desert climate. The selected configuration of the DSF from SSF saves an overall annual cooling load of 32%.A comparative analysis of the effect on the overall energy consumption within an office building was investigated in which a combination of various Double-Skin Facade configurations, systems, and cavity depths, glazing types and orientations were utilized. A computer dynamic modelling was utilized in order to ensure accurate calculations and efficient simulations of the various DSF systems due to the complex nature of the various functions within the Facade cavity. Through the use of the dynamic thermal modelling simulations, the best cavity size glazed type and orientation were determined to lead to a detailed analysis of the efficiency of each respective combination of Double-Skin Facade construction. As such the optimal facade combination for use within an office building located in a maritime desert climate was identified. Results demonstrated that a multi-story Facade, depending on its configuration, save up to 5% on annual cooling loads respect to a Corridor Facade and while vented can save unto 12% when compared to the single skin facade, on annual cooling load in the maritime desert climate. The selected configuration of the DSF from SSF saves an overall annual cooling load of 32%.

Keywords: computer dynamics modelling, comparative analysis, energy computation, double skin facade, single skin curtain wall, maritime desert climate

Procedia PDF Downloads 342

Authors: Morsy Ahmed Morsy Ismail

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In this paper, the structure of a coherent homodyne receiver for the Binary Phase Shift Keying (BPSK) Optical Code Division Multiple Access (OCDMA) network is introduced based on the Multi-Length Weighted Modified Prime Code (ML-WMPC) for multimedia applications. The Bit Error Rate (BER) of this homodyne detection is evaluated as a function of the number of active users and the signal to noise ratio for different code lengths according to the multimedia application such as audio, voice, and video. Besides, the Mach-Zehnder interferometer is used as an external phase modulator in homodyne detection. Furthermore, the Multiple Access Interference (MAI) and the receiver noise in a shot-noise limited regime are taken into consideration in the BER calculations.

Keywords: OCDMA networks, bit error rate, multiple access interference, binary phase-shift keying, multimedia

Procedia PDF Downloads 175

Authors: Ameur Soukaina, Zeroual Abdellah, Mazoir Noureddine

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Molecular Electron Density Theory (MEDT) elucidates the regioselectivity of the [4+2] cycloaddition reaction between 3-aroylpyrrolo[1,2-α]quinoxaline-1,2,4(5H)-trione and butyl vinyl ether Regioselectivity and stereoselectivity. The regioselectivity mechanisms of these reactions were investigated by evaluating potential energy surfaces calculated for cycloaddition processes and DFT density-based reactivity indices. These methods have been successfully applied to predict preferred regioisomers for different method alternatives. Reactions were monitored by performing transition state optimizations, calculations of intrinsic reaction coordinates, and activation energies. The observed regioselectivity was rationalized using DFT-based reactivity descriptors such as the Parr function. Solvent effects were also investigated in 1,4-dioxane solvent using a field model for self-consistent reactions. The results were compared with experimental data to find good agreement.

Keywords: cycloaddition, DFT, ELF, MEDT, parr, stereoselectivité

Procedia PDF Downloads 108

Authors: Maarten J. Van der Burgt

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A universe containing matter and antimatter can only exist when matter and antimatter repel each other. Such a system, where like attracts like and like repels unlike, will always expand. Calculations made for such a symmetric universe demonstrate that the expansion is consistent with Hubble’s law, the observed increase in the expansion velocity with time, the initial high acceleration and the foam structure of the universe. Conversely, these observations can be considered as proof for a symmetrical universe and for antimatter possessing a negative gravitational mass. A second proof can be found by reinterpreting the behavior of relativistic moving charged particles. Attributing their behavior to a charge defect of √(1-v2/c2) instead of to a mass defect of 1/√(1-v2/c2) makes it plausible that gravitation is an electromagnetic force, as already suggested by Feynman. This would automatically imply that antimatter has a negative gravitational mass. These proofs underpin the untenability of the Weak Equivalence Principle which states that in a gravitational field all structure less point-like particles follow the same path.

Keywords: celestial mechanics, cosmology, gravitation astrophysics, origin of structure, miscellaneous (matter and antimatter)

Procedia PDF Downloads 228

Authors: G. Santamato, M. Solazzi, A. Frisoli

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Systems for detection of damages in railway pantographs effectively reduce the cost of maintenance and improve time scheduling. In this paper, we present an approach to design a monitoring tool fitting strong customer requirements such as portability and ease of use. Pantograph has been modeled to estimate its dynamical properties, since no data are available. With the aim to focus on suspensions health, a two Degrees of Freedom (DOF) scheme has been adopted. Parameters have been calculated by means of analytical dynamics. A Finite Element Method (FEM) modal analysis verified the former model with an acceptable error. The detection strategy seeks phase-plots topology alteration, induced by defects. In order to test the suitability of the method, leakage in the dashpot was simulated on the lumped model. Results are interesting because changes in phase plots are more appreciable than frequency-shift. Further calculations as well as experimental tests will support future developments of this smart strategy.

Keywords: pantograph models, phase plots, structural health monitoring, damage detection

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Authors: Manju Verma, Parag A. Deshpande

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Electronic structure calculations of hydrogen terminated metal-porphyrin graphene were carried out to explore the catalytic activity for CO2 hydration reaction. A ruthenium atom was substituted in place of carbon atom of graphene and ruthenium chelated carbon atoms were replaced by four nitrogen atoms in metal-porphyrin graphene system. Ruthenium atom created the active site for CO2 hydration reaction. Ruthenium-porphyrin graphene followed the mechanism of carbonic anhydrase enzyme for CO2 conversion to HCO3- ion. CO2 hydration reaction over ruthenium-porphyrin graphene proceeded via the elementary steps: OH- formation from H2O dissociation, CO2 bending in presence of nucleophilic attack of OH- ion, HCO3- ion formation from proton migration, HCO3- ion desorption by H2O addition. Proton transfer to yield HCO3- ion was observed as a rate limiting step from free energy landscape.

Keywords: ruthenium-porphyrin graphene, CO2 hydration, carbonic anhydrase, heterogeneous catalyst, density functional theory

Procedia PDF Downloads 259

Authors: Arezou Javadi

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The use of algorithmic models dependent on software calculations and simulation of new government management assays with the help of specialized software had increased the productivity and efficiency of the government management system recently. This has caused the management approach to change from the old bitch & fix model, which has low efficiency and less usefulness, to the capable management model with higher efficiency called the partnership with resident model. By using Govpilot TM software, the relationship between people in a system and the government was examined. The method of two tailed interaction was the outsourcing of a goal in a system, which is formed in the order of goals, qualified executive people, optimal executive model, and finally, summarizing additional activities at the different statistical levels. The results showed that the participation of people in a financial implementation system with a statistical potential of P≥5% caused a significant increase in investment and initial capital in the government system with maximum implement project in a smart government.

Keywords: machine learning, financial income, statistical potential, govpilot

Procedia PDF Downloads 88

Authors: Arezou Javadi

Abstract:

The use of algorithmic models dependent on software calculations and simulation of new government management assays with the help of specialized software had increased the productivity and efficiency of the government management system recently. This has caused the management approach to change from the old bitch & fix model, which has low efficiency and less usefulness, to the capable management model with higher efficiency called the partnership with resident model. By using Govpilot TM software, the relationship between people in a system and the government was examined. The method of two tailed interaction was the outsourcing of a goal in a system, which is formed in the order of goals, qualified executive people, optimal executive model, and finally, summarizing additional activities at the different statistical levels. The results showed that the participation of people in a financial implementation system with a statistical potential of P≥5% caused a significant increase in investment and initial capital in the government system with maximum implement project in a smart government.

Keywords: machine learning, financial income, statistical potential, govpilot

Procedia PDF Downloads 70

Authors: Kumaresh Selvakumar, Man Young Kim

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Selective catalytic reduction (SCR) converts the nitrogen oxides with the aid of a catalyst by adding aqueous urea into the exhaust stream. In this work, the urea water droplets are sprayed over the exhaust gases by treating with Lagrangian particle tracking. The evaporation of ammonia from a single droplet of urea water solution is investigated computationally by convection-diffusion controlled model. The conversion to ammonia due to thermolysis of urea water droplets is measured downstream at different sections using finite rate/eddy dissipation model. In this paper, the mixer installed at the upstream enhances the distribution of ammonia over the entire domain which is calculated for different time steps. Calculations are made within the respective duration such that the complete decomposition of urea is possible at a much shorter residence time.

Keywords: convection-diffusion controlled model, lagrangian particle tracking, selective catalytic reduction, thermolysis

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Authors: Natia Gigauri, Aleksandre Surmava

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According to observational data, experimental measurements, and numerical modeling, is assessed pollution of one of the industrial centers of Georgia, Rustavi city’s atmosphere with microaerosols. Monthly, daily and hourly changes of the concentrations of PM2.5 and PM10 in the city atmosphere are analyzed. It is accepted that PM2.5 concentrations are always lower than PM10 concentrations, but their change curve is the same. In addition, it has been noted that the maximum concentrations of particles in the atmosphere of Rustavi city will be reached at any part of the day, which is determined by the total impact of the traffic flow and industrial facilities. By numerical modeling has calculated the influence of background western light air and gentle and fresh breeze on the distribution of PM particles in the atmosphere. Calculations showed that background light air and gentle breeze lead to an increase the concentrations of microaerosols in the city's atmosphere, while fresh breeze contribute to the dispersion of dusty clouds. As a result, the level of dust in the city is decreasing, but the distribution area is expanding.

Keywords: pollution, modelling, PM2.5, PM10, experimental measurement

Procedia PDF Downloads 89

Authors: Hashim Bashir

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The Vortex generated at the edges of the wing of an Aircraft are called the Wing Tip Vortex. The Wing Tip Vortices are associated with induced drag. The induced drag is responsible for nearly 50% of aircraft total drag and can be reduced through modifications to the wing tip. Some models displace wingtips vortices outwards diminishing the induced drag. Concerning agricultural aircrafts, wing tip vortex position is really important, while spreading products over a plantation. In this work, theoretical calculations were made in order to study the influence in aerodynamic characteristics and vortex position, over Sudanese agricultural aircraft, by the following types of wing tips: delta tip, winglet and down curved. The down curved tip was better for total drag reduction, but not good referring to vortex position. The delta tip gave moderate improvement on aerodynamic characteristic and on vortex position. The winglet had a better vortex position and lift increment, but caused an undesirable result referring to the wing root bending moment. However, winglet showed better development potential for agricultural aircraft.

Keywords: wing tip device, wing tip vortice, agricultural aircaft, winglet

Procedia PDF Downloads 314

Authors: F. Amireche, I. Mokbel, J. Jose, B. F. Belaribi

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The experimental vapour-liquid equilibria (VLE) at isothermal conditions and excess molar Gibbs energies GE are carried out for the three binary mixtures: 1, 2- dichloroethane + ethylene glycol dimethyl ether, + diethylene glycol dimethyl ether or + diethylene glycol diethyl ether, at ten temperatures ranging from 273 to 353.15 K. A good static device was employed for these measurements. The VLE data were reduced using the Redlich-Kister equation by taking into consideration the vapour pressure non-ideality in terms of the second molar virial coefficient. The experimental data were compared to the results predicted with the DISQUAC and Dortmund UNIFAC group contribution models for the total pressures P, the excess molar Gibbs energies GE and the excess molar enthalpies HE.

Keywords: Disquac model, Dortmund UNIFAC model, 1, 2- dichloroethane, excess molar Gibbs energies GE, polyethers, VLE

Procedia PDF Downloads 269

Authors: Bawadi M. A., Abbad J. A., Baras E. A.

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This study was conducted to assess wind energy resources in the area of Al-Adwas Ras-Huwirah Hadhramout Governorate, Yemen, through using statistical calculations, the Weibull model and SPSS program were used in the monthly and the annual to analyze the wind energy resource; the convergence of wind energy; turbine efficiency in the selected area. Wind speed data was obtained from NASA over a period of ten years (2010-2019) and at heights of 50 m above ground level. Probability distributions derived from wind data and their distribution parameters are determined. The density probability function is fitted to the measured probability distributions on an annual basis. This study also involves locating preliminary sites for wind farms using Geographic Information System (GIS) technology. This further leads to maximizing the output energy from the most suitable wind turbines in the proposed site.

Keywords: wind speed analysis, Yemen wind energy, wind power density, Weibull distribution model

Procedia PDF Downloads 83

Authors: Müjde Erol Genevois, Hatice Kocaman

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Growing concerns about the increasing consumption of fossil energy and the improved recognition of environmental protection require sustainable road transportation technology. Electric vehicles (EVs) can contribute to improve environmental sustainability and to solve the energy problem with the right infrastructure. The problem of where to locate electric vehicle charging station can be grouped as decision-making problems because of including many criteria and alternatives that have to be considered simultaneously. The purpose of this paper is to present an integrated AHP and TOPSIS model to rank the optimal sites of EVs charging station in Istanbul, Turkey. Ten different candidate points and three decision criteria are identified. The performances of each candidate points with respect to criteria are obtained according to AHP calculations. These performances are used as an input for TOPSIS method to rank the candidate points. It is obtained accurate and robust results by integrating AHP and TOPSIS methods.

Keywords: electric vehicle charging station (EVCS), AHP, TOPSIS, location selection

Procedia PDF Downloads 324

Authors: Zair Mohammed El Amine, Chemouri Hafida, Derbal Habak Hassina

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Organic photovoltaic cells are electronic devices that convert sunlight into electricity. To this end, the number of studies on organic photovoltaic cells (OVCs) is growing, and this trend is expected to continue. Computational studies are still needed to verify and prove the capability of CVOs, specifically the nanometer molecule PCBM, based on successful experimental results. In this paper, we present a theoretical and computational investigation of PCBM and PC71BM derivatives using the DFT method. On this basis, we employ independent and time-dependent density theories. HOMO, LUMO and GAPH-L energies, ionization potentials and electronic affinity are determined and found to be in agreement with experiments. Using DFT theory based on B3LYP and M062X methods with bases 6-31G (d,p) and 6-311G (d), calculations show that the most efficient acceptors are presented in the group of PC71BM derivatives and are in substantial agreement with experiments. The geometries of the structures are optimized by Gaussian 09.

Keywords: PCBM, P3HT, organic cell solar, DFT, TD-DFT

Procedia PDF Downloads 86

Authors: N. Samarinas, C. Evangelides, C. Vrekos

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The aim of this paper is the comparison of three different methods, in order to produce fuzzy tolerance relations for rainfall data classification. More specifically, the three methods are correlation coefficient, cosine amplitude and max-min method. The data were obtained from seven rainfall stations in the region of central Greece and refers to 20-year time series of monthly rainfall height average. Three methods were used to express these data as a fuzzy relation. This specific fuzzy tolerance relation is reformed into an equivalence relation with max-min composition for all three methods. From the equivalence relation, the rainfall stations were categorized and classified according to the degree of confidence. The classification shows the similarities among the rainfall stations. Stations with high similarity can be utilized in water resource management scenarios interchangeably or to augment data from one to another. Due to the complexity of calculations, it is important to find out which of the methods is computationally simpler and needs fewer compositions in order to give reliable results.

Keywords: classification, fuzzy logic, tolerance relations, rainfall data

Procedia PDF Downloads 314

Authors: Reshma Raskar-Phule, Makarand Landge, Saurabh Singh, Vijay Singh, Jash Saparia, Shivam Tripathi

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For any construction project, slope calculations are necessary in order to evaluate constructability on the site, such as the slope of parking lots, sidewalks, and ramps, the slope of sanitary sewer lines, slope of roads and highways. When slopes and grades are to be determined, designers are concerned with establishing proper slopes and grades for their projects to assess cut and fill volume calculations and determine inverts of pipes. There are several established instruments commonly used to determine slopes, such as Dumpy level, Abney level or Hand Level, Inclinometer, Tacheometer, Henry method, etc., and surveyors are very familiar with the use of these instruments to calculate slopes. However, they have some other drawbacks which cannot be neglected while major surveying works. Firstly, it requires expert surveyors and skilled staff. The accessibility, visibility, and accommodation to remote hilly terrain with these instruments and surveying teams are difficult. Also, determination of gentle slopes in case of road and sewer drainage constructions in congested urban places with these instruments is not easy. This paper aims to develop a method that requires minimum field work, minimum instruments, no high-end technology or instruments or software, and low cost. It requires basic and handy surveying accessories like a plane table with a fixed weighing machine, standard weights, alidade, tripod, and ranging rods should be able to determine the terrain slope in congested areas as well as in remote hilly terrain. Also, being simple and easy to understand and perform the people of that local rural area can be easily trained for the proposed method. The idea for the proposed method is based on the principle of resolution of weight components. When any object of standard weight ‘W’ is placed on an inclined surface with a weighing machine below it, then its cosine component of weight is presently measured by that weighing machine. The slope can be determined from the relation between the true or actual weight and the apparent weight. A proper procedure is to be followed, which includes site location, centering and sighting work, fixing the whole set at the identified station, and finally taking the readings. A set of experiments for slope determination, mild and moderate slopes, are carried out by the proposed method and by the theodolite instrument in a controlled environment, on the college campus, and uncontrolled environment actual site. The slopes determined by the proposed method were compared with those determined by the established instruments. For example, it was observed that for the same distances for mild slope, the difference in the slope obtained by the proposed method and by the established method ranges from 4’ for a distance of 8m to 2o15’20” for a distance of 16m for an uncontrolled environment. Thus, for mild slopes, the proposed method is suitable for a distance of 8m to 10m. The correlation between the proposed method and the established method shows a good correlation of 0.91 to 0.99 for various combinations, mild and moderate slope, with the controlled and uncontrolled environment.

Keywords: surveying, plane table, weight component, slope determination, hilly terrain, construction

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Authors: M. Bazin, I. Bouguir, D. Combe, V. Germain, G. Lassade

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The problem of managing a fleet of quad-rotor drones in a completely unknown environment is analyzed in the present paper. This work is following the footsteps of other studies about how should be managed the movements of a swarm of elements that have to stay gathered throughout their activities. In this paper we aim to demonstrate the limitations of a system where absolutely all the calculations and physical movements of our elements are done by one single external element. The strategy of control is an adaptive approach which takes into account the explored environment. This is made possible thanks to a set of command rules which can guide the drones through various missions with defined goal. The result of the mission is independent of the nature of environment and the number of drones in the fleet. This strategy is based on a simultaneous usage of different data: obstacles positions, real-time positions of all drones and relative positions between the different drones. The present work is made with the Robot Operating System and used several open-source projects on localization and usage of drones.

Keywords: cooperative guidance, distributed control, unmanned aerial vehicle, obstacle avoidance

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Authors: Hafiz Md. HasanBabu, Khandaker Mohammad Mohi Uddin, Md. IstiakJaman Ami, Rahat Hossain Faisal

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Computing in biomolecular programming performs through the different types of reactions. Proteins and nucleic acids are used to store the information generated by biomolecular programming. DNA (Deoxyribose Nucleic Acid) can be used to build a molecular computing system and operating system for its predictable molecular behavior property. The DNA device has clear advantages over conventional devices when applied to problems that can be divided into separate, non-sequential tasks. The reason is that DNA strands can hold so much data in memory and conduct multiple operations at once, thus solving decomposable problems much faster. Programmable Logic Array, abbreviated as PLA is a programmable device having programmable AND operations and OR operations. In this paper, a DNA PLA is designed by different molecular operations using DNA molecules with the proposed algorithms. The molecular PLA could take advantage of DNA's physical properties to store information and perform calculations. These include extremely dense information storage, enormous parallelism, and extraordinary energy efficiency.

Keywords: biological systems, DNA computing, parallel computing, programmable logic array, PLA, DNA

Procedia PDF Downloads 129

Authors: Lan Nguyen, Lam Cao Van

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Thuan Phuoc is a suspension bridge built in Danang city, Vietnam. Because this bridge locates near the estuary, its structure has degraded rapidly. Many cracks have currently occurred on most of the concrete piers of the curved approach spans. This paper aims to present the results of diagnostic analysis of causes for cracks as well as some calculations for strengthening piers by carbon fiber reinforced polymer (CFRP). Besides, it describes how to use concrete nonlinear analysis software ATENA to diagnostically analyze cracks, strengthening designs. Basing on the results of studying the map of distributing crack on Thuan Phuoc bridge’s concrete piers is analyzed by the software ATENA is suitable for the real conditions and CFRP would be the best solution to strengthen piers in a sound and fast way.

Keywords: ATENA, bridge pier strengthening, carbon fiber reinforced polymer (CFRP), crack prediction analysis

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Authors: Darren Camilleri, Robert Rolston

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Rotor radial vents make use of the pumping effect to increase airflow through the active material thus reduce hotspot temperatures. The effect of rotor radial pumping in synchronous machines has been studied previously. This paper presents the findings of previous studies and builds upon their theories using a parametric numerical approach to investigate the rotor radial pumping effect. The pressure head generated by the poles and radial vent flow-rate were identified as important factors in maximizing the benefits of the pumping effect. The use of Minitab and ANSYS Workbench to investigate the key performance characteristics of radial pumping through a Design of Experiments (DOE) was described. CFD results were compared with theoretical calculations. A correlation for each response variable was derived through a statistical analysis. Findings confirmed the strong dependence of radial vent length on vent pressure head, and radial vent cross-sectional area was proved to be significant in maximising radial vent flow rate.

Keywords: CFD, cooling, electrical machines, regression analysis

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Authors: A. Kellou, L. Rouaiguia, L. Rabahi

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In the present work, the atomic hydrogen absorption trend in the GdNi5 and GdNi4Cu rare earth compounds within the hexagonal CaCu5 type of crystal structure (space group P6/mmm) is investigated. The density functional theory (DFT) combined with the generalized gradient approximation (GGA) is used to study the site preference of atomic hydrogen at 0K. The octahedral and tetrahedral interstitial sites are considered. The formation energies and structural properties are determined in order to evaluate hydrogen effects on the stability of the studied compounds. The energetic diagram of hydrogen storage is established and compared in GdNi5 and GdNi4Cu. The magnetic properties of the selected compounds are determined using spin polarized calculations. The obtained results are discussed with and without hydrogen addition taking into account available theoretical and experimental results.

Keywords: density functional theory, hydrogen storage, rare earth compounds, structural and magnetic properties

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Authors: Dileep Kumar, Janhavi Ramchandra Rao Kumar, Rao

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COVID-19 has ravaged the globe, and it is spreading its Spectre day by day. In the absence of established drugs, this disease has created havoc. Some of the infected persons are symptomatic or asymptomatic. The respiratory system, cardiac system, digestive system, etc. in human beings are affected by this virus. In our present investigation, we have undertaken a study of the Indian Ayurvedic herb, Ocimum sanctum against SARS-CoV-2 using molecular docking and dynamics studies. The docking analysis was performed on the Glide module of Schrödinger suite on two different proteins from SARS-CoV-2 viz. NSP15 Endoribonuclease and spike receptor-binding domain. MM-GBSA based binding free energy calculations also suggest the most favorable binding affinities of carvacrol, β elemene, and β caryophyllene with binding energies of −61.61, 58.23, and −54.19 Kcal/mol respectively with spike receptor-binding domain and NSP15 Endoribonuclease. It rekindles our hope for the design and development of new drug candidates for the treatment of COVID19.

Keywords: molecular docking, COVID-19, ocimum sanctum, binding energy

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Authors: Salem El-Tohami Ashoor

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A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. 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: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Seyed Mohammad Mahdi Zamani, Kamran Behdinan

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In this study, a multiscale framework is performed to model the strength of Nextel fibers in presence of an atomistic scale pre-crack at finite temperatures. The bridging cell method (BCM) is the multiscale technique applied in this study, which decomposes the system into the atomistic, bridging and continuum domains; solves the whole system in a finite element framework; and incorporates temperature dependent calculations. Since Nextel is known to be structurally stable and retain 70% of its initial strength up to 1100°C; simulations are conducted at both of the room temperatures, 25°C, and fire temperatures, 1200°C. Two cases are modeled for a pre-crack present in either phases of alumina or mullite of the Nextel structure. The materials’ response is studied with respect to deformation behavior and ultimate tensile strength. Results show different crack growth trends for the two cases, and as the temperature increases, the crack growth resistance and material’s strength decrease.

Keywords: Nextel fibers, multiscale modeling, pre-crack, ultimate tensile strength

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Authors: Sabrina Neururer, Marco Schweitzer, Werner Hackl, Bernhard Tilg, Patrick Raudaschl, Andreas Huber, Bernhard Pfeifer

Abstract:

History and the current outbreak of Covid-19 have shown the deadly potential of infectious diseases. However, infectious diseases also have a serious impact on areas other than health and healthcare, such as the economy or social life. These areas are strongly codependent. Therefore, disease control measures, such as social distancing, quarantines, curfews, or lockdowns, have to be adopted in a very considerate manner. Infectious disease modeling can support policy and decision-makers with adequate information regarding the dynamics of the pandemic and therefore assist in planning and enforcing appropriate measures that will prevent the healthcare system from collapsing. In this work, an agent-based simulation package named “survival” for simulating infectious diseases is presented. A special focus is put on SARS-Cov-2. The presented simulation package was used in Austria to model the SARS-Cov-2 outbreak from the beginning of 2020. Agent-based modeling is a relatively recent modeling approach. Since our world is getting more and more complex, the complexity of the underlying systems is also increasing. The development of tools and frameworks and increasing computational power advance the application of agent-based models. For parametrizing the presented model, different data sources, such as known infections, wastewater virus load, blood donor antibodies, circulating virus variants and the used capacity for hospitalization, as well as the availability of medical materials like ventilators, were integrated with a database system and used. The simulation result of the model was used for predicting the dynamics and the possible outcomes and was used by the health authorities to decide on the measures to be taken in order to control the pandemic situation. The survival package was implemented in the programming language Java and the analytics were performed with R Studio. During the first run in March 2020, the simulation showed that without measures other than individual personal behavior and appropriate medication, the death toll would have been about 27 million people worldwide within the first year. The model predicted the hospitalization rates (standard and intensive care) for Tyrol and South Tyrol with an accuracy of about 1.5% average error. They were calculated to provide 10-days forecasts. The state government and the hospitals were provided with the 10-days models to support their decision-making. This ensured that standard care was maintained for as long as possible without restrictions. Furthermore, various measures were estimated and thereafter enforced. Among other things, communities were quarantined based on the calculations while, in accordance with the calculations, the curfews for the entire population were reduced. With this framework, which is used in the national crisis team of the Austrian province of Tyrol, a very accurate model could be created on the federal state level as well as on the district and municipal level, which was able to provide decision-makers with a solid information basis. This framework can be transferred to various infectious diseases and thus can be used as a basis for future monitoring.

Keywords: modelling, simulation, agent-based, SARS-Cov-2, COVID-19

Procedia PDF Downloads 174

Authors: Abdusalam Sharf

Abstract:

In the oil and gas industries, one of the most important issues in drilling wells is understanding the behavior of a flow through an annulus gap in a vertical position, whose outer wall is stationary whilst the inner wall rotates. The main emphasis is placed on a comparison of experimental and computational investigations into the effects of the rotation speed of the inner pipe on the axial velocity profiles. The computational investigations were carried out by employing CFD software, and Gambit and Fluent. Three turbulence models were used: standard, RNG with enhanced wall treatment, and SST model. The profiles of the axial velocity had investigated at different rotation speeds of the inner pipe with three different volumetric flow rates. The comparison results showed that the calculations satisfactorily predict the qualitative features of the axial and swirl velocity profiles and the RNG model performs the best results.

Keywords: computational fluid dynamics (CFD), SST k−ω shear-stress transport (k−ω mode variant), RNG k–ε renormalisation group (k−ε mode variant), y+ dimensionless distance from wall

Procedia PDF Downloads 376

Authors: Natalie Hoyer

Abstract:

Usually, steel structures are designed for the upper region of the steel toughness-temperature curve. To address the reduced toughness properties in the temperature transition range, additional safety assessments based on fracture mechanics are necessary. These assessments enable the appropriate selection of steel materials to prevent brittle fracture. In this context, recommendations were established in 2011 to regulate the appropriate selection of steel grades for bridge bearing components. However, these recommendations are no longer fully aligned with more recent insights: Designing bridge bearings and their components in accordance with DIN EN 1337 and the relevant sections of DIN EN 1993 has led to an increasing trend of using large plate thicknesses, especially for long-span bridges. However, these plate thicknesses surpass the application limits specified in the national appendix of DIN EN 1993-2. Furthermore, compliance with the regulations outlined in DIN EN 1993-1-10 regarding material toughness and through-thickness properties requires some further modifications. Therefore, these standards cannot be directly applied to the material selection for bearings without additional information. In addition, recent findings indicate that certain bridge bearing components are subjected to high fatigue loads, necessitating consideration in structural design, material selection, and calculations. To address this issue, the German Center for Rail Traffic Research initiated a research project aimed at developing a proposal to enhance the existing standards. This proposal seeks to establish guidelines for the selection of steel materials for bridge bearings to prevent brittle fracture, particularly for thick plates and components exposed to specific fatigue loads. The results derived from theoretical analyses, including finite element simulations and analytical calculations, are verified through component testing on a large-scale. During these large-scale tests, where a brittle failure is deliberately induced in a bearing component, an artificially generated defect is introduced into the specimen at the predetermined hotspot. Subsequently, a dynamic load is imposed until the crack initiation process transpires, replicating realistic conditions akin to a sharp notch resembling a fatigue crack. To stop the action of the dynamic load in time, it is important to precisely determine the point at which the crack size transitions from stable crack growth to unstable crack growth. To achieve this, the potential drop measurement method is employed. The proposed paper informs about the choice of measurement method (alternating current potential drop (ACPD) or direct current potential drop (DCPD)), presents results from correlations with created FE models, and may proposes a new approach to introduce beach marks into the fracture surface within the framework of potential drop measurement.

Keywords: beach marking, bridge bearing design, brittle fracture, design for fatigue, potential drop

Procedia PDF Downloads 42