Search results for: Poisson-Boltzmann calculations
364 Effects of Level Densities and Those of a-Parameter in the Framework of Preequilibrium Model for 63,65Cu(n,xp) Reactions in Neutrons at 9 to 15 MeV
Authors: L. Yettou
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In this study, the calculations of proton emission spectra produced by 63Cu(n,xp) and 65Cu(n,xp) reactions are used in the framework of preequilibrium models using the EMPIRE code and TALYS code. Exciton Model predidtions combined with the Kalbach angular distribution systematics and the Hybrid Monte Carlo Simulation (HMS) were used. The effects of levels densities and those of a-parameter have been investigated for our calculations. The comparison with experimental data shows clear improvement over the Exciton Model and HMS calculations.
Keywords: Preequilibrium models, level density, level density a-parameter, 63Cu(n, xp) and 65Cu(n, xp) reactions.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 522363 Density Functional Calculations of 27Al, 11B,and 14N and NQR Parameters in the (6, 0) BN_AlN Nanotube Junction
Authors: Morteza Farahani, Ahmad Seif, Asadallah Boshra, Hossein Aghaie
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Density functional theory (DFT) calculations were performed to calculate aluminum-27, boron-11, and nitrogen-14 quadrupole coupling constant (CQ) in the representative considered model of (6, 0) boron nitride-aluminum nitride nanotube junction (BN-AlNNT) for the first time. To this aim, 1.3 nm length of BNAlN consisting of 18 Al, 18 B, and 36 N atoms was selected where the end atoms capped by hydrogen atoms. The calculated CQ values for optimized BN-AlNNT system reveal different electrostatic environment in the mentioned system. The calculations were performed using the Gaussian 98 package of program.
Keywords: Nanotube Junction, Density functional, Nuclear Quadrupole Resonance.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1721362 Density Functional Calculations of N-14 andB-11 NQR Parameters in the H-capped (5, 5)Single-Wall BN Nanotube
Authors: Ahmad Seif, Karim Zare, Asadallah Boshra, Mehran Aghaie
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Density functional theory (DFT) calculations were performed to compute nitrogen-14 and boron-11 nuclear quadrupole resonance (NQR) spectroscopy parameters in the representative model of armchair boron nitride nanotube (BNNT) for the first time. The considered model consisting of 1 nm length of H-capped (5, 5) single-wall BNNT were first allowed to fully relax and then the NQR calculations were carried out on the geometrically optimized model. The evaluated nuclear quadrupole coupling constants and asymmetry parameters for the mentioned nuclei reveal that the model can be divided into seven layers of nuclei with an equivalent electrostatic environment where those nuclei at the ends of tubes have a very strong electrostatic environment compared to the other nuclei along the length of tubes. The calculations were performed via Gaussian 98 package of program.Keywords: Armchair Nanotube, Density Functional Theory, Nuclear Quadrupole Resonance.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1783361 The Impact of Modeling Method of Moisture Emission from the Swimming Pool on the Accuracy of Numerical Calculations of Air Parameters in Ventilated Natatorium
Authors: Piotr Ciuman, Barbara Lipska
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The aim of presented research was to improve numerical predictions of air parameters distribution in the actual natatorium by the selection of calculation formula of mass flux of moisture emitted from the pool. Selected correlation should ensure the best compliance of numerical results with the measurements' results of these parameters in the facility. The numerical model of the natatorium was developed, for which boundary conditions were prepared on the basis of measurements' results carried out in the actual facility. Numerical calculations were carried out with the use of ANSYS CFX software, with six formulas being implemented, which in various ways made the moisture emission dependent on water surface temperature and air parameters in the natatorium. The results of calculations with the use of these formulas were compared for air parameters' distributions: Specific humidity, velocity and temperature in the facility. For the selection of the best formula, numerical results of these parameters in occupied zone were validated by comparison with the measurements' results carried out at selected points of this zone.
Keywords: Experimental validation, indoor swimming pool, moisture emission, natatorium, numerical calculations, CFD, thermal and humidity conditions, ventilation.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1498360 Thermal Load Calculations of Multilayered Walls
Authors: Bashir M. Suleiman
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Thermal load calculations have been performed for multi-layered walls that are composed of three different parts; a common (sand and cement) plaster, and two types of locally produced soft and hard bricks. The masonry construction of these layered walls was based on concrete-backed stone masonry made of limestone bricks joined by mortar. These multilayered walls are forming the outer walls of the building envelope of a typical Libyan house. Based on the periodic seasonal weather conditions, within the Libyan cost region during summer and winter, measured thermal conductivity values were used to implement such seasonal variation of heat flow and the temperature variations through the walls. The experimental measured thermal conductivity values were obtained using the Hot Disk technique. The estimation of the thermal resistance of the wall layers ( R-values) is based on measurements and calculations. The numerical calculations were done using a simplified analytical model that considers two different wall constructions which are characteristics of such houses. According to the obtained results, the R-values were quite low and therefore, several suggestions have been proposed to improve the thermal loading performance that will lead to a reasonable human comfort and reduce energy consumption.Keywords: Thermal loading, multilayered walls, Libyan bricks, thermal resistance
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2338359 DD Models for Reports Building
Authors: Ljerka Hrženjak-Šego, Željko Polić, Zdravka Aljinović
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In general, reports are a form of representing data in such way that user gets the information he needs. They can be built in various ways, from the simplest (“select from") to the most complex ones (results derived from different sources/tables with complex formulas applied). Furthermore, rules of calculations could be written as a program hard code or built in the database to be used by dynamic code. This paper will introduce two types of reports, defined in the DB structure. The main goal is to manage calculations in optimal way, keeping maintenance of reports as simple and smooth as possible.Keywords: Data Definition diagram, Server Model Diagram, system modelling, reports.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1345358 Steady State Power Flow Calculations with STATCOM under Load Increase Scenario and Line Contingencies
Authors: A. S. Telang, P. P. Bedekar
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Flexible AC transmission system controllers play an important role in controlling the line power flow and in improving voltage profiles of the power system network. They can be used to increase the reliability and efficiency of transmission and distribution system. The modeling of these FACTS controllers in power flow calculations have become a challenging research problem. This paper presents a simple and systematic approach for a steady state power flow calculations of power system with STATCOM (Static Synchronous Compensator). It shows how systematically STATCOM can be implemented in conventional power flow calculations. The main contribution of this paper is to investigate this approach for two special conditions i.e. consideration of load increase pattern incorporating load change (active, reactive and both active and reactive) at all load buses simultaneously and the line contingencies under such load change. Such investigation proves to be relevant for determination of strategy for the optimal placement of STATCOM to enhance the voltage stability. The performance has been evaluated on many standard IEEE test systems. The results for standard IEEE-30 bus test system are presented here.Keywords: Load flow analysis, Newton-Raphson (N-R) power flow, Flexible AC transmission system, FACTS, Static synchronous compensator, STATCOM, voltage profile.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1169357 A Comparison of Energy Calculations for a Single-Family Detached Home with Two Energy Simulation Methods
Authors: Amir Sattari
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For newly produced houses and energy renovations, an energy calculation needs to be conducted. This is done to verify whether the energy consumption criteria of the house -to reach the energy targets by 2020 and 2050- are in-line with the norms. The main purpose of this study is to confirm whether easy to use energy calculation software or hand calculations used by small companies or individuals give logical results compared to advanced energy simulation program used by researchers or bigger companies. There are different methods for calculating energy consumption. In this paper, two energy calculation programs are used and the relation of energy consumption with solar radiation is compared. A hand calculation is also done to validate whether the hand calculations are still reasonable. The two computer programs which have been used are TMF Energi (the easy energy calculation variant used by small companies or individuals) and IDA ICE - Indoor Climate and Energy (the advanced energy simulation program used by researchers or larger companies). The calculations are done for a standard house from the Swedish house supplier Fiskarhedenvillan. The method is based on having the same conditions and inputs in the different calculation forms so that the results can be compared and verified. The house has been faced differently to see how the orientation affects energy consumption in different methods. The results for the simulations are close to each other and the hand calculation differs from the computer programs by only 5%. Even if solar factors differ due to the orientation of the house, energy calculation results from different computer programs and even hand calculation methods are in line with each other.
Keywords: Energy calculation, energy consumption, energy simulation, IDA ICE, TMF Energi.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1055356 The Model Establishment and Analysis of TRACE/MELCOR for Kuosheng Nuclear Power Plant Spent Fuel Pool
Authors: W. S. Hsu, Y. Chiang, Y. S. Tseng, J. R. Wang, C. Shih, S. W. Chen
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Kuosheng nuclear power plant (NPP) is a BWR/6 plant in Taiwan. There is more concern for the safety of NPPs in Taiwan after Japan Fukushima NPP disaster occurred. Hence, in order to estimate the safety of Kuosheng NPP spent fuel pool (SFP), by using TRACE, MELCOR, and SNAP codes, the safety analysis of Kuosheng NPP SFP was performed. There were two main steps in this research. First, the Kuosheng NPP SFP models were established. Second, the transient analysis of Kuosheng SFP was done by TRACE and MELCOR under the cooling system failure condition (Fukushima-like condition). The results showed that the calculations of MELCOR and TRACE were very similar in this case, and the fuel uncover happened roughly at 4th day after the failure of cooling system. The above results indicated that Kuosheng NPP SFP may be unsafe in the case of long-term SBO situation. In addition, future calculations were needed to be done by the other codes like FRAPTRAN for the cladding calculations.
Keywords: TRACE, MELCOR, SNAP, spent fuel pool.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1584355 Neutron Flux Characterization for Radioisotope Production at ETRR-2
Authors: A. M. Hassanain, Nader M. A. Mohamed, M. Naguib Aly, Alya A. Badawi, M. A. Gaheen
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The thermal, epithermal and fast fluxes were calculated for three irradiation channels at Egypt Second Research Reactor (ETRR-2) using CITVAP code. The validity of the calculations was verified by experimental measurements. There are some deviations between measurements and calculations. This is due to approximations in the calculation models used, homogenization of regions, condensation of energy groups and uncertainty in nuclear data used. Neutron flux data for the three irradiation channels are now available. This would enable predicting the irradiation conditions needed for future radioisotope production.Keywords: ETRR-2, Neutron flux, Radioisotope production, CITVAP
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2242354 Structural and Optical Properties of CdSiP2 and CdSiAs2 Nonlinear Optical Materials
Authors: N. N. Omehe
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CdSiP2 and CdsiAs2 are nonlinear optical materials for near and mid-infrared applications. Density functional theory has been applied to study the structure, band gap, and optical properties of these materials. The pseudopotential method was used in the form of projector augmented wave (PAW) and norm-conserving, the band structure calculations yielded a band gap of 1.55 eV and 0.88 eV for CdSiP2 and CdsiAs2 respectively. The values of ε1(ω) from the doelectric function calculations are 15 and 14.9 CdSiP2 and CdsiAs2 respectively.
Keywords: Band structure, chalcopyrite, near-infrared materials, mid-infrared materials, nonlinear material, optical properties.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 242353 Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
Authors: Amer Al Mahmoud Alsheikh, Jan Žídek, František Krčma
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Using ab initio theoretical calculations, we present analysis of fragmentation process. The analysis is performed in two steps. The first step is calculation of fragmentation energies by ab initio calculations. The second step is application of the energies to kinetic description of process. The energies of fragments are presented in this paper. The kinetics of fragmentation process can be described by numerical models. The method for kinetic analysis is described in this paper. The result - composition of fragmentation products - will be calculated in future. The results from model can be compared to the concentrations of fragments from mass spectrum.Keywords: Ab initio, Density functional theory, Fragmentation energy, Geometry optimization.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1894352 Design and Production of Thin-Walled UHPFRC Footbridge
Authors: P. Tej, P. Kněž, M. Blank
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The paper presents design and production of thin-walled U-profile footbridge made of UHPFRC. The main structure of the bridge is one prefabricated shell structure made of UHPFRC with dispersed steel fibers without any conventional reinforcement. The span of the bridge structure is 10 m and the clear width of 1.5 m. The thickness of the UHPFRC shell structure oscillated in an interval of 30-45 mm. Several calculations were made during the bridge design and compared with the experiments. For the purpose of verifying the calculations, a segment of 1.5 m was first produced, followed by the whole footbridge for testing. After the load tests were done, the design was optimized to cast the final footbridge.
Keywords: Footbridge, UHPFRC, non-linear analysis, shell structure.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 757351 Numerical Study for Structural Design of Composite Rotor with Crack Initiation
Authors: A. Chellil, A. Nour, S. Lecheb, H. Mechakra, A. Bouderba, H. Kebir
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In this paper, a coupled damage effect in the instability of a composite rotor is presented, under dynamic loading response in the harmonic analysis condition. The analysis of the stress which operates the rotor is done. Calculations of different energies and the virtual work of the aerodynamic loads from the rotor blade are developed. The use of the composite material for the rotor offers a good stability. Numerical calculations on the model developed prove that the damage effect has a negative effect on the stability of the rotor. The study of the composite rotor in transient system allowed determining the vibratory responses due to various excitations.
Keywords: Rotor, composite, damage, finite element, numerical.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2250350 Energy Consumption and Carbon Calculations of Microalgae Biodiesel
Authors: Tao Zhao, Zhao Liu, Changxin Zhao, Cui Mao
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At present, the severe oil crisis and greenhouse effect are booming, which is a growing worry for China. Over a long period of study, choosing the development of biological diesel is a feasible way in the desertification region in China. With considering the adaptability of Micro-algae in desertification region and analyzing energy consumption and carbon calculations of Micro-algae biodiesel produced by JJ company , this paper, make the microalgae our optimal choice to develop biological diesel in china's desertification region.
Keywords: Biodiesel, Microalgae, Energy Consumption, CarbonCalculations
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2275349 Response of the Residential Building Structureon Load Technical Seismicity due to Mining Activities
Authors: V. Salajka, Z. Kaláb, J. Kala, P. Hradil
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In the territories where high-intensity earthquakes are frequent is paid attention to the solving of the seismic problems. In the paper are described two computational model variants based on finite element method of the construction with different subsoil simulation (rigid or elastic subsoil) is used. For simulation and calculations program system based on method final elements ANSYS was used. Seismic responses calculations of residential building structure were effected on loading characterized by accelerogram for comparing with the responses spectra method.Keywords: Accelerogram, ANSYS, mining induced seismic, residential building structure, spectra, subsoil.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1538348 Influence of Non-Structural Elements on Dynamic Response of Multi-Storey Rc Building to Mining Shock
Authors: Joanna M. Dulińska, Maria Fabijańska
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In the paper the results of calculations of the dynamic response of a multi-storey reinforced concrete building to a strong mining shock originated from the main region of mining activity in Poland (i.e. the Legnica-Glogow Copper District) are presented. The representative time histories of accelerations registered in three directions were used as ground motion data in calculations of the dynamic response of the structure. Two variants of a numerical model were applied: the model including only structural elements of the building and the model including both structural and non-structural elements (i.e. partition walls and ventilation ducts made of brick). It turned out that non-structural elements of multi-storey RC buildings have a small impact of about 10 % on natural frequencies of these structures. It was also proved that the dynamic response of building to mining shock obtained in case of inclusion of all non-structural elements in the numerical model is about 20 % smaller than in case of consideration of structural elements only. The principal stresses obtained in calculations of dynamic response of multi-storey building to strong mining shock are situated on the level of about 30% of values obtained from static analysis (dead load).Keywords: Dynamic characteristics of buildings, mining shocks, dynamic response of buildings, non-structural elements
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1888347 Mutational Effect to Particular Interaction Energy of Cycloguanil Drug to Plasmodium Plasmodium Falciparum Dihydrofolate Reductase Enzymes
Authors: A. Maitarad, P. Maitarad
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In order to find the particular interaction energy between cylcloguanil and the amino acids surrounding the pocket of wild type and quadruple mutant type PfDHFR enzymes, the MP2 method with basis set 6-31G(d,p) level of calculations was performed. The obtained interaction energies found that Asp54 has the strongest interaction energy to both wild type and mutant type of - 12.439 and -11.250 kcal/mol, respectively and three amino acids; Asp54, Ile164 and Ile14 formed the H-bonding with cycloguanil drug. Importantly, the mutation at Ser108Asn was the key important of cycloguanil resistant with showing repulsive interaction energy.Keywords: Cycloguanil, DHFR, malaria disease, interactionenergy, quantum calculations
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1412346 Evaluation of Hydrogen Particle Volume on Surfaces of Selected Nanocarbons
Authors: M. Ziółkowska, J. T. Duda, J. Milewska-Duda
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This paper describes an approach to the adsorption phenomena modeling aimed at specifying the adsorption mechanisms on localized or nonlocalized adsorbent sites, when applied to the nanocarbons. The concept comes from the fundamental thermodynamic description of adsorption equilibrium and is based on numerical calculations of the hydrogen adsorbed particles volume on the surface of selected nanocarbons: single-walled nanotube and nanocone. This approach enables to obtain information on adsorption mechanism and then as a consequence to take appropriate mathematical adsorption model, thus allowing for a more reliable identification of the material porous structure. Theoretical basis of the approach is discussed and newly derived results of the numerical calculations are presented for the selected nanocarbons.
Keywords: Adsorption, mathematical modeling, nanocarbons, numerical analysis.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1911345 Some Characteristics of Systolic Arrays
Authors: Halil Snopce, Ilir Spahiu
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In this paper is investigated a possible optimization of some linear algebra problems which can be solved by parallel processing using the special arrays called systolic arrays. In this paper are used some special types of transformations for the designing of these arrays. We show the characteristics of these arrays. The main focus is on discussing the advantages of these arrays in parallel computation of matrix product, with special approach to the designing of systolic array for matrix multiplication. Multiplication of large matrices requires a lot of computational time and its complexity is O(n3 ). There are developed many algorithms (both sequential and parallel) with the purpose of minimizing the time of calculations. Systolic arrays are good suited for this purpose. In this paper we show that using an appropriate transformation implicates in finding more optimal arrays for doing the calculations of this type.Keywords: Data dependences, matrix multiplication, systolicarray, transformation matrix.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1522344 Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface
Authors: Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco
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The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural.
Keywords: Ab initio molecular dynamics simulations, bio-fuels, density functional theory, liquid-solid interfaces.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2238343 Investigation about Structural and Optical Properties of Bulk and Thin Film of 1H-CaAlSi by Density Functional Method
Authors: M. Babaeipour, M. Vejdanihemmat
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Optical properties of bulk and thin film of 1H-CaAlSi for two directions (1,0,0) and (0,0,1) were studied. The calculations are carried out by Density Functional Theory (DFT) method using full potential. GGA approximation was used to calculate exchange-correlation energy. The calculations are performed by WIEN2k package. The results showed that the absorption edge is shifted backward 0.82eV in the thin film than the bulk for both directions. The static values of the real part of dielectric function for four cases were obtained. The static values of the refractive index for four cases are calculated too. The reflectivity graphs have shown an intensive difference between the reflectivity of the thin film and the bulk in the ultraviolet region.
Keywords: 1H-CaAlSi, absorption, bulk, optical, thin film.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 910342 Conceptual Design of Unmanned Aerial Targets
Authors: M. Adamski, J. Cwiklak
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The contemporary battlefield creates a demand for more costly and highly advanced munitions. Training personnel responsible for operations as well as immediate execution of combat tasks which engage real asset is unrealistic and economically not feasible. Owing to a wide array of exploited simulators and various types of imitators, it is possible to reduce the costs. One of the effective elements of training, which can be applied in the training of all service branches, is imitator of aerial targets. This research serves as an introduction to the commencement of design analysis over a real aerial target imitator. Within the project, the basic aerodynamic calculations were made, which enabled to determine its geometry, design layout, performance as well as mass balance of individual components. The conducted calculations of the parameters of flight characteristics come closer to the real performance of such Unmanned Aerial Vehicles.Keywords: Aerial target, aerodynamics, imitator, performance.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1902341 Critical Assessment of Scoring Schemes for Protein-Protein Docking Predictions
Authors: Dhananjay C. Joshi, Jung-Hsin Lin
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Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.
Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1805340 A Numerical Simulation of the Indoor Air Flow
Authors: Karel Frana, Jianshun S. Zhang, Milos Muller
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The indoor airflow with a mixed natural/forced convection was numerically calculated using the laminar and turbulent approach. The Boussinesq approximation was considered for a simplification of the mathematical model and calculations. The results obtained, such as mean velocity fields, were successfully compared with experimental PIV flow visualizations. The effect of the distance between the cooled wall and the heat exchanger on the temperature and velocity distributions was calculated. In a room with a simple shape, the computational code OpenFOAM demonstrated an ability to numerically predict flow patterns. Furthermore, numerical techniques, boundary type conditions and the computational grid quality were examined. Calculations using the turbulence model k-omega had a significant effect on the results influencing temperature and velocity distributions.Keywords: natural and forced convections, numerical simulations, indoor airflows.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 3206339 First-Principles Density Functional Study of Nitrogen-Doped P-Type ZnO
Authors: Abdusalam Gsiea, Ramadan Al-habashi, Mohamed Atumi, Khaled Atmimi
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We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.Keywords: Density functional theory, nitrogen, p-type, ZnO.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 969338 Agent-Based Offline Electronic Voting
Authors: Mehmet Tahir Sandıkkaya, Bülent Örencik
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Many electronic voting systems, classified mainly as homomorphic cryptography based, mix-net based and blind signature based, appear after the eighties when zero knowledge proofs were introduced. The common ground for all these three systems is that none of them works without real time cryptologic calculations that should be held on a server. As far as known, the agent-based approach has not been used in a secure electronic voting system. In this study, an agent-based electronic voting schema, which does not contain real time calculations on the server side, is proposed. Conventional cryptologic methods are used in the proposed schema and some of the requirements of an electronic voting system are constructed within the schema. The schema seems quite secure if the used cryptologic methods and agents are secure. In this paper, proposed schema will be explained and compared with already known electronic voting systems.
Keywords: Electronic voting, E-voting, Mobile softwareagents, Offline electronic voting.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1541337 Investigation on Metalosalen Complexes Binding to DNA using Ab Initio Calculations
Authors: M. Jahangiri Lahkani, Gh. Ghassemi, N. Sohrabi, N. Rasooli
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Geometry optimizations of metal complexes of Salen(bis(Salicylidene)1,2-ethylenediamine) were carried out at HF and DFT methods employing Lanl2DZ basis set. In this work structural, energies, bond lengths and other physical properties between Mn2+,Cu2+ and Ni2+ ions coordinated by salen–type ligands are examined. All calculations were performed using Gaussian 98W program series. To investigate local aromaticities, NICS were calculated at all centers of rings. The higher the band gap indicating a higher global aromaticity. The possible binding energies have been evaluated. We have evaluated Frequencies and Zero-point energy with freq calculation. The NICS(Nucleous Independent Chemical Shift) Results show Ni(II) complexes are antiaromatic and aromaticites of Mn(II) complexes are larger than Cu(II) complexes. The energy Results show Cu(II) complexes are stability than Mn(II) and Ni(II) complexes.
Keywords: Frequency Calculation, Hartree-Fock (HF), Nucleous Independent Chemical Shift (NICS), Salen(bis(Salicylidene)1, 2-ethylenediamine).
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1625336 New EEM/BEM Hybrid Method for Electric Field Calculation in Cable Joints
Authors: Nebojsa B. Raicevic, Slavoljub R. Aleksic, Sasa S. Ilic
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A power cable is widely used for power supply in power distributing networks and power transmission lines. Due to limitations in the production, delivery and setting up power cables, they are produced and delivered in several separate lengths. Cable itself, consists of two cable terminations and arbitrary number of cable joints, depending on the cable route length. Electrical stress control is needed to prevent a dielectric breakdown at the end of the insulation shield in both the air and cable insulation. Reliability of cable joint depends on its materials, design, installation and operating environment. The paper describes design and performance results for new modeled cable joints. Design concepts, based on numerical calculations, must be correct. An Equivalent Electrodes Method/Boundary Elements Method-hybrid approach that allows electromagnetic field calculations in multilayer dielectric media, including inhomogeneous regions, is presented.Keywords: Cable joints, deflector's cones, equivalent electrodemethod, electric field distribution
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2210335 On Leak Localization in the Main Branched and Simple Inclined Gas Pipelines
Authors: T. Davitashvili, G. Gubelidze
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In this paper two mathematical models for definition of gas accidental escape localization in the gas pipelines are suggested. The first model was created for leak localization in the horizontal branched pipeline and second one for leak detection in inclined section of the main gas pipeline. The algorithm of leak localization in the branched pipeline did not demand on knowledge of corresponding initial hydraulic parameters at entrance and ending points of each sections of pipeline. For detection of the damaged section and then leak localization in this section special functions and equations have been constructed. Some results of calculations for compound pipelines having two, four and five sections are presented. Also a method and formula for the leak localization in the simple inclined section of the main gas pipeline are suggested. Some results of numerical calculations defining localization of gas escape for the inclined pipeline are presented.
Keywords: Branched and inclined gas pipelines, leak detection, mathematical modeling.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1901