Search results for: transonic calculations

Authors: Dhananjay C. Joshi, Jung-Hsin Lin

Abstract:

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 1753

Authors: Karel Frana, Jianshun S. Zhang, Milos Muller

Abstract:

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 3168

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

Abstract:

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

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

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 931

Authors: Alaa A. Osman, Amgad M. Bayoumy, Ismail El baialy, Osama E. Abdellatif, Essam E. Khallil

Abstract:

In this paper, a numerical simulation of a finned store separating from a wing-pylon configuration has been studied and validated. A dynamic unstructured tetrahedral mesh approach is accomplished by using three grid sizes to numerically solving the discretized three dimensional, inviscid and compressible Euler equations. The method used for computations of separation of an external store assuming quasi-steady flow condition. Computations of quasi-steady flow have been directly coupled to a six degree-offreedom (6DOF) rigid-body motion code to generate store trajectories. The pressure coefficients at four different angular cuts and time histories of various trajectory parameters and wing pressure distribution during the store separation are compared for every grid size with published experimental data.

Keywords: CFD Modelling, Quasi-steady Flow, Moving-body Trajectories, Transonic Store Separation, Moving-body Trajectories.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2935

Authors: Mehmet Tahir Sandıkkaya, Bülent Örencik

Abstract:

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 1494

Authors: M. Jahangiri Lahkani, Gh. Ghassemi, N. Sohrabi, N. Rasooli

Abstract:

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 1581

Authors: Nebojsa B. Raicevic, Slavoljub R. Aleksic, Sasa S. Ilic

Abstract:

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 2151

Authors: T. Davitashvili, G. Gubelidze

Abstract:

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 1864

Authors: A. Esmaili Torshabi, A. Terakawa, K. Ishii, H. Yamazaki, S. Matsuyama, Y. Kikuchi, M. Nakhostin, H. Sabet, A. Ishizaki, W. Yamashita, T. Togashi, J. Arikawa, H. Akiyama, K. Koyata

Abstract:

The purpose of this study is to introduce a new interface program to calculate a dose distribution with Monte Carlo method in complex heterogeneous systems such as organs or tissues in proton therapy. This interface program was developed under MATLAB software and includes a friendly graphical user interface with several tools such as image properties adjustment or results display. Quadtree decomposition technique was used as an image segmentation algorithm to create optimum geometries from Computed Tomography (CT) images for dose calculations of proton beam. The result of the mentioned technique is a number of nonoverlapped squares with different sizes in every image. By this way the resolution of image segmentation is high enough in and near heterogeneous areas to preserve the precision of dose calculations and is low enough in homogeneous areas to reduce the number of cells directly. Furthermore a cell reduction algorithm can be used to combine neighboring cells with the same material. The validation of this method has been done in two ways; first, in comparison with experimental data obtained with 80 MeV proton beam in Cyclotron and Radioisotope Center (CYRIC) in Tohoku University and second, in comparison with data based on polybinary tissue calibration method, performed in CYRIC. These results are presented in this paper. This program can read the output file of Monte Carlo code while region of interest is selected manually, and give a plot of dose distribution of proton beam superimposed onto the CT images.

Keywords: Monte Carlo, CT images, Quadtree decomposition, Interface program, Proton beam

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1816

Authors: Ambra Giovannelli, Erika Maria Archilei

Abstract:

The amount of the electrical power required by refrigeration systems is relevant worldwide. It is evaluated in the order of 15% of the total electricity production taking refrigeration and air-conditioning into consideration. For this reason, in the last years several energy saving techniques have been proposed to reduce the power demand of such plants. The paper deals with the development of an innovative internal recovery system for cryogenic cooling plants. Such a system consists in a Compressor-Expander Group (CEG) designed on the basis of the automotive turbocharging technology. In particular, the paper is focused on the design of the expander, the critical component of the CEG system. Due to the low volumetric flow entering the expander and the high expansion ratio, a commercial turbocharger expander wheel was strongly modified. It was equipped with a transonic nozzle, designed to have a radially inflow full admission. To verify the performance of such a machine and suggest improvements, two different set of nozzles have been designed and modelled by means of the commercial Ansys-CFX software. steady-state 3D CFD simulations of the second-generation prototype are presented and compared with the initial ones.

Keywords: Energy saving, organic fluids, radial turbine, refrigeration plant, vapor compression systems.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1182

Authors: Ahmed H. Amer, A. Amar, Sh. Hamada, I. I. Bondouk, F. A. El-Hussiny

Abstract:

Elastic scattering of α-particles from 9Be and 11B nuclei at different alpha energies have been analyzed. Optical model parameters (OMPs) of α-particles elastic scattering by these nuclei at different energies have been obtained. In the present calculations, the real part of the optical potential are derived by folding of nucleonnucleon (NN) interaction into nuclear matter density distribution of the projectile and target nuclei using computer code FRESCO. A density-dependent version of the M3Y interaction (CDM3Y6), which is based on the G-matrix elements of the Paris NN potential, has been used. Volumetric integrals of the real and imaginary potential depth (JR, JW) have been calculated and found to be energy dependent. Good agreement between the experimental data and the theoretical predictions in the whole angular range. In double folding (DF) calculations, the obtained normalization coefficient Nr is in the range 0.70–1.32.

Keywords: Elastic scattering of α-particles, optical model parameters, double folding model, nucleon-nucleon interaction.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2147

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

Abstract:

Reinforced concrete crash barriers used in road traffic must meet a number of criteria. Crash barriers are laid lengthwise, one behind another, and joined using specially designed steel locks. While developing BSV reinforced concrete crash barriers (type ŽPSV), experiments and calculations aimed to optimize the shape of a newly designed lock and the reinforcement quantity and distribution in a crash barrier were carried out. The tension carrying capacity of two parallelly joined locks was solved experimentally. Based on the performed experiments, adjustments of nonlinear properties of steel were performed in the calculations. The obtained results served as a basis to optimize the lock design using a computational model that takes into account the plastic behaviour of steel and the influence of the surrounding concrete [6]. The response to the vehicle impact has been analyzed using a specially elaborated complex computational model, comprising both the nonlinear model of the damping wall or crash barrier and the detailed model of the vehicle [7].

Keywords: Crash Barrier, impact, static analysis, concrete nonlinear model.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 3200

Authors: A. Ahmadi Nadooshan, S. Daneshmand, C. Aghanajafi

Abstract:

Traditionally, wind tunnel models are made of metal and are very expensive. In these years, everyone is looking for ways to do more with less. Under the right test conditions, a rapid prototype part could be tested in a wind tunnel. Using rapid prototype manufacturing techniques and materials in this way significantly reduces time and cost of production of wind tunnel models. This study was done of fused deposition modeling (FDM) and their ability to make components for wind tunnel models in a timely and cost effective manner. This paper discusses the application of wind tunnel model configuration constructed using FDM for transonic wind tunnel testing. A study was undertaken comparing a rapid prototyping model constructed of FDM Technologies using polycarbonate to that of a standard machined steel model. Testing covered the Mach range of Mach 0.3 to Mach 0.75 at an angle-ofattack range of - 2° to +12°. Results from this study show relatively good agreement between the two models and rapid prototyping Method reduces time and cost of production of wind tunnel models. It can be concluded from this study that wind tunnel models constructed using rapid prototyping method and materials can be used in wind tunnel testing for initial baseline aerodynamic database development.

Keywords: Polycarbonate, Fabrication, FDM, Model, RapidPrototyping, Wind Tunnel.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2403

Authors: Rashid Slaheldinn Elhaj Mohammed

Abstract:

The design of high performance combustion chambers for turbojet engines is considered as one of the most challenges that face gas turbine designers, since the design approach depends on empirical correlations of data derived from the previous design experiences. The objective of this paper is to design a combustion chamber that suits the requirements of a micro-turbojet engine with 400 N output thrust and operates with kerosene as fuel. In this paper, only preliminary calculations related to the annular type of combustion chamber are explained in details. These calculations will cover the evaluation of reference quantities, calculation of required dimensions, calculation of air distribution and pressure drop, estimation of number and diameters for air admission holes, as well as aerodynamic considerations. The design process is then accompanied by analytical procedure using commercial CFD ANALYSIS tool; ANSYS 16 CFX software. After conducting CFD analysis, the design process will be then iterated in order to gain satisfactory results. It should be noted that the design of the fuel preparation and installation systems is beyond the scope of this work, and it will be discussed separately in another work.  

Keywords: Annular combustion chamber, micro-turbojet engine, CFD ANALYSIS, pressure drop.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2000

Authors: Saleh S. Hamad Elawgali

Abstract:

Current spectrums of a high power induction machine was calculated for the cases of full symmetry, static and dynamic eccentricity. The calculations involve integration of 93 electrical plus four mechanical ordinary differential equations. Electrical equations account for variable inductances affected by slotting and eccentricities. The calculations were followed by Fourier analysis of the stator currents in steady state operation. The paper presents the stator current spectrums in full symmetry, static and dynamic eccentricity cases, and demonstrates the harmonics present in each case. The effect of dynamic eccentricity is demonstrating via comparing the current spectrums related to dynamic eccentricity cases with the full symmetry one. The paper includes one case study, refers to dynamic eccentricity, to present the spectrum of the measured current and demonstrate the existence of the harmonics related to dynamic eccentricity. The zooms of current spectrums around the main slot harmonic zone are included to simplify the comparison and prove the existence of the dynamic eccentricity harmonics in both calculated and measured current spectrums.

Keywords: Current spectrum, diagnostics, harmonics, Induction machine

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2240

Authors: Radomir Perzina, Jaroslav Ramik

Abstract:

The Analytic Hierarchy Process is frequently used approach for solving decision making problems. There exists wide range of software programs utilizing that approach. Their main disadvantage is that they are relatively expensive and missing intermediate calculations. This work introduces a Microsoft Excel add-in called DAME – Decision Analysis Module for Excel. Comparing to other computer programs DAME is free, can work with scenarios or multiple decision makers and displays intermediate calculations. Users can structure their decision models into three levels – scenarios/users, criteria and variants. Items on all levels can be evaluated either by weights or pair-wise comparisons. There are provided three different methods for the evaluation of the weights of criteria, the variants as well as the scenarios – Saaty’s Method, Geometric Mean Method and Fuller’s Triangle Method. Multiplicative and additive syntheses are supported. The proposed software package is demonstrated on couple of illustrating examples of real life decision problems.

Keywords: Analytic hierarchy process, multi-criteria decision making, pair-wise comparisons, Microsoft Excel, Scenarios.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 3360

Authors: M. Mojtahedpoor, M. M. Doustdar

Abstract:

A numerical study on the effect of side-dump angle on fuel droplets sizing and effective mass fraction have been investigated in present paper. The mass of fuel vapor inside the flammability limit is named as the effective mass fraction. In the first step we have considered a side-dump combustor with dump angle of 0o (acrossthe cylinder) and by increasing the entrance airflow velocity from 20 to 30, 40 and 50 (m/s) respectively, the mean diameter of fuel droplets sizing and effective mass fraction have been studied. After this step, we have changed the dump angle from 0o to 30o,45o and finally 60o in direction of cylinderand also we have increased the entrance airflow velocity from 20 up to 50 (m/s) with the amount of growth of 10(m/s) in each step, to examine its effects on fuel droplets sizing as well as effective mass fraction. With rise of entrance airflow velocity, these calculations are repeated in each step too. The results show, with growth of dump-angle the effective mass fraction has been decreased and the mean diameter of droplets sizing has been increased. To fulfill the calculations a modified version of KIVA-3V code which is a transient, three-dimensional, multiphase, multicomponent code for the analysis of chemically reacting flows with sprays, is used.

Keywords: Side-Dump combustor, Droplets sizing, Side-Dump angle, KIVA-3V

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1607

Authors: Gökçen A. Çiftçioğlu, M. A. Neşet Kadırgan, Figen Kadırgan

Abstract:

Solar energy, since it is available every day, is seen as one of the most valuable renewable energy resources. Thus, the energy of sun should be efficiently used in various applications. The most known applications that use solar energy are heating water and spaces. High efficiency solar collectors need appropriate selective surfaces to absorb the heat. Selective surfaces (Selektif-Sera) used in this study are applied to flat collectors, which are produced by a roll to roll cost effective coating of nano nickel layers, developed in Selektif Teknoloji Co. Inc. Efficiency of flat collectors using Selektif-Sera absorbers are calculated in collaboration with Institute for Solar Technik Rapperswil, Switzerland. The main cause of high energy consumption in industry is mostly caused from low temperature level processes. There is considerable effort in research to minimize the energy use by renewable energy sources such as solar energy. A feasibility study will be presented to obtain the potential of solar thermal energy utilization in the textile industry using these solar collectors. For the feasibility calculations presented in this study, textile dyeing and finishing factory located at Kahramanmaras is selected since the geographic location was an important factor. Kahramanmaras is located in the south east part of Turkey thus has a great potential to have solar illumination much longer. It was observed that, the collector area is limited by the available area in the factory, thus a hybrid heating generating system (lignite/solar thermal) was preferred in the calculations of this study to be more realistic. During the feasibility work, the calculations took into account the preheating process, where well waters heated from 15 °C to 30-40 °C by using the hot waters in heat exchangers. Then the preheated water was heated again by high efficiency solar collectors. Economic comparison between the lignite use and solar thermal collector use was provided to determine the optimal system that can be used efficiently. The optimum design of solar thermal systems was studied depending on the optimum collector area. It was found that the solar thermal system is more economic and efficient than the merely lignite use. Return on investment time is calculated as 5.15 years.

Keywords: Solar energy, heating, solar heating.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1185

Authors: M. Talebzadegan, S. Bina, I. Riazi

Abstract:

The purpose of this paper is to present an active solar energy system to supply heating demands of the teaching staff dormitory of the Islamic Azad University of Ramhormoz. The design takes into account the solar radiations and climate data of Ramhormoz town and is based on the daily warm water consumption for health demands of 450 residents of the dormitory, which is equal to 27000 lit of 50-C° water, and building heating requirements with an area of 3500 m² well-protected by heatproof materials. First, heating demands of the building were calculated, then a hybrid system made up of solar and fossil energies was developed and finally, the design was economically evaluated. Since there is only roof space for using 110 flat solar water heaters, the calculations were made to hybridize solar water heating system with heat pumping system in which solar energy contributes 67% of the heat generated. According to calculations, the net present value “N.P.V.” of revenue stream exceeds “N.P.V.” of cash paid off in this project over three years, which makes economically quite promising. The return of investment and payback period of the project is 4 years. Also, the internal rate of return (IRR) of the project was 25%, which exceeds bank rate of interest in Iran and emphasizes the desirability of the project.

Keywords: Solar energy, heat demand, renewable, pollution.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 640

Authors: Eduardo N. Velloso, Fernando M. N. Dantas, Luciano S. Barros

Abstract:

A common complaint from power system analysis students lies in the overly complex tools they need to learn and use just to simulate very basic systems or just to check the answers to power system calculations. The most basic power system studies are power-flow solutions and short-circuit calculations. This paper presents a simple tool with an intuitive interface to perform both these studies and assess its performance in comparison with existent commercial solutions. With this in mind, Elegant is a pure Python software tool for learning power system analysis developed for undergraduate and graduate students. It solves the power-flow problem by iterative numerical methods and calculates bolted short-circuit fault currents by modeling the network in the domain of symmetrical components. Elegant can be used with a user-friendly Graphical User Interface (GUI) and automatically generates human-readable reports of the simulation results. The tool is exemplified using a typical Brazilian regional system with 18 buses. This study performs a comparative experiment with 1 undergraduate and 4 graduate students who attempted the same problem using both Elegant and a commercial tool. It was found that Elegant significantly reduces the time and labor involved in basic power system simulations while still providing some insights into real power system designs.

Keywords: Free- and open-source software, power-flow, power system analysis, Python, short-circuit.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 383

Authors: Hazem M. El-Bakry

Abstract:

In this paper, an automatic determination algorithm for nuclear magnetic resonance (NMR) spectra of the metabolites in the living body by magnetic resonance spectroscopy (MRS) without human intervention or complicated calculations is presented. In such method, the problem of NMR spectrum determination is transformed into the determination of the parameters of a mathematical model of the NMR signal. To calculate these parameters efficiently, a new model called modified Hopfield neural network is designed. The main achievement of this paper over the work in literature [30] is that the speed of the modified Hopfield neural network is accelerated. This is done by applying cross correlation in the frequency domain between the input values and the input weights. The modified Hopfield neural network can accomplish complex dignals perfectly with out any additinal computation steps. This is a valuable advantage as NMR signals are complex-valued. In addition, a technique called “modified sequential extension of section (MSES)" that takes into account the damping rate of the NMR signal is developed to be faster than that presented in [30]. Simulation results show that the calculation precision of the spectrum improves when MSES is used along with the neural network. Furthermore, MSES is found to reduce the local minimum problem in Hopfield neural networks. Moreover, the performance of the proposed method is evaluated and there is no effect on the performance of calculations when using the modified Hopfield neural networks.

Keywords: Hopfield Neural Networks, Cross Correlation, Nuclear Magnetic Resonance, Magnetic Resonance Spectroscopy, Fast Fourier Transform.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1796

Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

Abstract:

A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient, but not the magnitude. A neural network with two hidden layers was then used to learn the coefficient magnitudes, along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: Quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 55

Authors: Mohsen Ramezan Shirazi, Orod Zarrin, Komeil Valipourian

Abstract:

This study investigated the behavior of improved soft soils through the vibro replacement technique by considering their settlements and consolidation rates and the applicability of this technique in various types of soils and settlement and bearing capacity calculations.

Keywords: Bearing capacity, expansive clay, stone columns, vibro techniques.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 3833

Authors: M. N. Zelenin, V. S. Mikhailov, R. P. Zhivotovsky

Abstract:

It is known that residual welding deformations give negative effect to processability and operational quality of welded structures, complicating their assembly and reducing strength. Therefore, selection of optimal technology, ensuring minimum welding deformations, is one of the main goals in developing a technology for manufacturing of welded structures. Through years, JSC SSTC has been developing a theory for estimation of welding deformations and practical activities for reducing and compensating such deformations during welding process. During long time a methodology was used, based on analytic dependence. This methodology allowed defining volumetric changes of metal due to welding heating and subsequent cooling. However, dependences for definition of structures deformations, arising as a result of volumetric changes of metal in the weld area, allowed performing calculations only for simple structures, such as units, flat sections and sections with small curvature. In case of complex 3D structures, estimations on the base of analytic dependences gave significant errors. To eliminate this shortage, it was suggested to use finite elements method for resolving of deformation problem. Here, one shall first calculate volumes of longitudinal and transversal shortenings of welding joints using method of analytic dependences and further, with obtained shortenings, calculate forces, which action is equivalent to the action of active welding stresses. Further, a finiteelements model of the structure is developed and equivalent forces are added to this model. Having results of calculations, an optimal sequence of assembly and welding is selected and special measures to reduce and compensate welding deformations are developed and taken.

Keywords: Finite elements method, modeling, expected welding deformations, welding, assembling.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1709

Authors: A. A. Penin, A. S. Sidorenko

Abstract:

A convenient and physically sound mathematical model of the external or I - V characteristic of solar cells generators is presented in this paper. This model is compared with the traditional model of p-n junction. The direct analytical calculation of load regime leads to a quadratic equation, which is importantly to simplify the calculations in the real time.

Keywords: A solar cell generator, I−V characteristic, activetwo-pole.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1227

Authors: Mohammad Taghi Darvishi, Maliheh Najafi, Mohammad Najafi

Abstract:

In this work, we obtain some analytic solutions for the (3+1)-dimensional breaking soliton after obtaining its Hirota-s bilinear form. Our calculations show that, three-wave method is very easy and straightforward to solve nonlinear partial differential equations.

Keywords: (3+1)-dimensional breaking soliton equation, Hirota'sbilinear form.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1617

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 upperextremities musculoskeletal disorders.

Keywords: Case study, upper-extremity musculoskeletal disorders, ergonomics.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2017

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 APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2009

Authors: G. P. Abdel Rahim, M. María Guadalupe Moreno Armenta, Jairo Arbey Rodriguez

Abstract:

We investigated the structure and electronic properties of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½, and ¾ x bismuth in the the cesium chloride (CsCl), zinc-blende (ZnS), nickel arsenide (NiAs) NaCl (rock-salt) and WZ (wurtzite) phases. We calculated. The calculations were performed using the first-principles pseudo-potential method within the framework of spin density functional theory (DFT).

Keywords: DFT, Mg1-xBixO, pseudo-potential, rock-salt and wurtzite.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2056

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 APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1221