Search results for: Poisson-Boltzmann calculations

Authors: Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira, Marta A. S. Perez, Irina S. Moreira, António J. M.Ribeiro, Ana R. A. P. Neves, Maria J. Ramos, Pedro A. Fernandes

Abstract:

In this work we report the recent progresses that have been achieved by our group in the last half decade on the field of computational proteomics. Specifically, we discuss the application of Molecular Dynamics Simulations and Electronic Structure Calculations in drug design, in the clarification of the structural and dynamic properties of proteins and enzymes and in the understanding of the catalytic and inhibition mechanism of cancer-related enzymes. A set of examples illustrate the concepts and help to introduce the reader into this important and fast moving field.

Keywords: Enzyme, Molecular Dynamics, Protein, Quantum Mechanics.

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Authors: Nabeel A. Qazi, Absaar ul Jabbar, Khalid Parvez

Abstract:

A code has been developed in Mathematica using Direct Simulation Monte Carlo (DSMC) technique. The code was tested for 2-D air flow around a circular cylinder. Same geometry and flow properties were used in FLUENT 6.2 for comparison. The results obtained from Mathematica simulation indicated significant agreement with FLUENT calculations, hence providing insight into particle nature of fluid flows.

Keywords: DSMC algorithm, non continuum gas flows, Monte Carlo methods

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Authors: S. Joshi, D. Pant

Abstract:

Absorption and fluorescence spectra of quinine sulphate (QSD) have been recorded at room temperature in wide range of solvents of different polarities. The ground-state dipole moment of QSD was obtained from quantum mechanical calculations and the excited state dipole moment of QSD was estimated from Bakhshiev-s and Kawski-Chamma-Viallet-s equations by means of solvatochromic shift method. Higher value of dipole moment is observed for excited state as compared to the corresponding ground state value and this is attributed to the more polar excited state of QSD.

Keywords: Dipole moment, Quinine sulphate dication, Solvatochromic shift

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Authors: József Valyon, Gábor Horváth

Abstract:

Among neural models the Support Vector Machine (SVM) solutions are attracting increasing attention, mostly because they eliminate certain crucial questions involved by neural network construction. The main drawback of standard SVM is its high computational complexity, therefore recently a new technique, the Least Squares SVM (LS–SVM) has been introduced. In this paper we present an extended view of the Least Squares Support Vector Regression (LS–SVR), which enables us to develop new formulations and algorithms to this regression technique. Based on manipulating the linear equation set -which embodies all information about the regression in the learning process- some new methods are introduced to simplify the formulations, speed up the calculations and/or provide better results.

Keywords: Function estimation, Least–Squares Support VectorMachines, Regression, System Modeling

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Authors: S. Zamir

Abstract:

The modern era has brought with it significant organizational changes. These changes have not bypassed the academic world, and along with the old academic bonds that include a world of knowledge and ethics, academic faculty members are required more than ever not only to survive in the academic world, but also to thrive and flourish and position themselves as modern and opinionated academicians. Based upon the writings of organizational consultants, the article suggests a 10 X C model for cultivating an academic backbone, as well as emphasizing its input to the professional growth of university and college academics: Competence, Calculations of pain & gain, Character, Commitment, Communication, Curiosity, Coping, Courage, Collaboration and Celebration.

Keywords: Academic career, academicians, higher education, the 10xC Model.

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Authors: Sh. Hamada, N. Burtebayev, N. Amangeldi, A. Amar

Abstract:

An experiment was performed with a 24.5 MeV 14N beam on a 12C target in the cyclotron DC-60 located in Astana, Kazakhstan, to study the elastic scattering of 14N on 12C; the scattering was also analyzed at different energies for tracking the phenomenon of remarkable structure at large angles. Its aims were to extend the measurements to very large angles, and attempt to uniquely identify the elastic scattering potential. Good agreement between the theoretical and experimental data has been obtained with suitable optical potential parameters. Optical model calculations with l -dependent imaginary potentials were also applied to the data and relatively good agreement was found.

Keywords: Optical Potential Codes, Elastic Scattering, SPIVALCode.

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Authors: M. Momeni Feyli

Abstract:

Many recent high energy physics calculations involving charm and beauty invoke wave function at the origin (WFO) for the meson bound state. Uncertainties of charm and beauty quark masses and different models for potentials governing these bound states require a simple numerical algorithm for evaluation of the WFO's for these bound states. We present a simple algorithm for this propose which provides WFO's with high precision compared with similar ones already obtained in the literature.

Keywords: Mesons, Bound states, Schrodinger equation, Nonrelativistic quark model.

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Authors: Lari Kela, Pekka Vähäoja

Abstract:

Pressure wave velocity in a hydraulic system was determined using piezo pressure sensors without removing fluid from the system. The measurements were carried out in a low pressure range (0.2 – 6 bar) and the results were compared with the results of other studies. This method is not as accurate as measurement with separate measurement equipment, but the fluid is in the actual machine the whole time and the effect of air is taken into consideration if air is present in the system. The amount of air is estimated by calculations and comparisons between other studies. This measurement equipment can also be installed in an existing machine and it can be programmed so that it measures in real time. Thus, it could be used e.g. to control dampers.

Keywords: Bulk modulus, pressure wave, sound velocity.

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Authors: S. Sutor, R. Röhr, G. Pujolle, R. Reda

Abstract:

This paper presents a highly efficient algorithm for detecting and tracking humans and objects in video surveillance sequences. Mean shift clustering is applied on backgrounddifferenced image sequences. For efficiency, all calculations are performed on integral images. Novel corresponding exponential integral kernels are introduced to allow the application of nonuniform kernels for clustering, which dramatically increases robustness without giving up the efficiency of the integral data structures. Experimental results demonstrating the power of this approach are presented.

Keywords: Clustering, Integral Images, Kernels, Person Detection, Person Tracking, Intelligent Video Surveillance.

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Authors: Candy P. Schulze, Michael Brieke, Prof. Peter Nyhuis

Abstract:

The building of a factory can be a strategic investment owing to its long service life. An evaluation that only focuses, for example, on payments for the building, the technical equipment of the factory, and the personnel for the enterprise is – considering the complexity of the system factory – not sufficient for this long-term view. The success of an investment is secured, among other things, by the attainment of nonmonetary goals, too, like transformability. Such aspects are not considered in traditional investment calculations like the net present value method. This paper closes this gap with the enhanced economic evaluation (EWR) for factory planning. The procedure and the first results of an application in a project are presented.

Keywords: economic efficiency, holistic evaluation, factory planning

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Authors: Ibtihel Nouira, Asma Ben Abdallah, Ibtissem Kouaja, Mohamed Hèdi Bedoui

Abstract:

The processing of the electrocardiogram (ECG) signal consists essentially in the detection of the characteristic points of signal which are an important tool in the diagnosis of heart diseases. The most suitable are the detection of R waves. In this paper, we present various mathematical tools used for filtering ECG using digital filtering and Discreet Wavelet Transform (DWT) filtering. In addition, this paper will include two main R peak detection methods by applying a windowing process: The first method is based on calculations derived, the second is a time-frequency method based on Dyadic Wavelet Transform DyWT.

Keywords: Derived calculation methods, Electrocardiogram, R peaks, Wavelet Transform.

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Authors: Ju-Seok Kim, Sun-Ae Moon, Tae-Gu Lee, Seung-Jae Moon, Jae-Heon Lee

Abstract:

As a simple to method estimate the plant heating energy capacity of an apartment complex, a new load calculation method has been proposed. The method which can be called as unit building method, predicts the heating load of the entire complex instead of summing up that of each apartment belonging to complex. Comparison of the unit heating load for various floor sizes between the present method and conventional approach shows a close agreement with dynamic load calculation code. Some additional calculations are performed to demonstrate it-s application examples.

Keywords: Unit Building Method, Unit Heating Load, TFMLoad.

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Authors: R. N. Rao, S. L. Tulasi Devi

Abstract:

Tribological behavior and wear regimes of ascast and heattreted Al-Cu-Mg matrix composites containing SiC particles were studied using a pin-on-disc wear testing apparatus against an EN32 steel counterface giving emphasis on wear rate as a function of applied pressures (0.2, 0.6, 1.0 and 1.4 MPa) at different sliding distances (1000, 2000, 3000, 4000 and 5000 meters) and at a fixed sliding speed of 3.35m/s. The results showed that the composite exhibited lower wear rate than that of the matrix alloy and the wear rate of the composites is noted to be invariant to the sliding distance and is reducing by heat treatment. Wear regimes such as low, mild and severe wear were observed as per the Archard-s wear calculations. It is very interesting to note that the mild wear is almost constant in all the wear regimes.

Keywords: Aluminum, matrix, regimes, wear.

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Authors: S. Venkateswaran, C. Mallika Parveen

Abstract:

The fluid flow and the properties of the hydraulic fluid inside a torque converter are the main topics of interest in this research. The primary goal is to investigate the applicability of various viscous fluids inside the torque converter. The Taguchi optimization method is adopted to analyse the fluid flow in a torque converter from a design perspective. Calculations are conducted in maximizing the pressure since greater the pressure, greater the torque developed. Using the values of the S/N ratios obtained, graphs are plotted. Computational Fluid Dynamics (CFD) analysis is also conducted.

Keywords: Hydraulic fluid, Taguchi's method, optimization, pressure, torque.

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Authors: Boncho G. Bonev, Kliment N. Angelov, Emil S. Altimirski

Abstract:

In this paper, the link quality in SHF and EHF ranges are studied. In order to achieve high data rate higher frequencies must be used – centimeter waves (SHF), millimeter waves (EHF) or optical range. However, there are significant problem when a radio link work in that diapason – rain attenuation and attenuation in earth-s atmosphere. Based on statistical rain rates data for Bulgaria, the link availability can be determined, depending on the working frequency, the path length and the Power Budget of the link. For the calculations of rain attenuation and atmosphere-s attenuation the ITU recommendations are used.

Keywords: rain attenuation, atmospheric gaseous attenuation, link availability, link breaking probability

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Authors: Y. Galerkin, L. Marenina

Abstract:

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

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

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

Abstract:

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

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

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

Abstract:

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

Keywords: Electronic transport properties, structural parameters, superlattice, transfer-matrix technique.

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Authors: M. Glomski, M. Lopes

Abstract:

Seemingly simple probabilities in the m-player game bingo have never been calculated. These probabilities include expected game length and the expected number of winners on a given turn. The difficulty in probabilistic analysis lies in the subtle interdependence among the m-many bingo game cards in play. In this paper, the game i got it!, a bingo variant, is considered. This variation provides enough weakening of the inter-player dependence to allow probabilistic analysis not possible for traditional bingo. The probability of winning in exactly k turns is calculated for a one-player game. Given a game of m-many players, the expected game length and tie probability are calculated. With these calculations, the game-s interesting payout scheme is considered.

Keywords: Conditional probability, games of chance, npersongames, probability theory.

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Authors: Sh. Javadi, A. Alijani, A.H. Mazinan

Abstract:

This paper reviews the optimization available transmission capability (ATC) of power systems using a device of FACTS named SSSC equipped with energy storage devices. So that, emplacement and improvement of parameters of SSSC will be illustrated. Thus, voltage magnitude constraints of network buses, line transient stability constraints and voltage breakdown constraints are considered. To help the calculations, a comprehensive program in DELPHI is provided, which is able to simulate and trace the parameters of SSSC has been installed on a specific line. Furthermore, the provided program is able to compute ATC, TTC and maximum value of their enhancement after using SSSC.

Keywords: available transmission capability (ATC), total transmission capability (TTC), voltage constraints, stability constraints, FACTS, SSSC.

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Authors: Alexander Y. Vaninsky

Abstract:

This paper presents a method of economic factorial analysis of the CO₂ emissions based on the extension of the Divisia index to interconnected factors. This approach, contrary to the Kaya identity, considers three main factors of the CO₂ emissions: gross domestic product, energy consumption, and population - as equally important, and allows for accounting of all of them simultaneously. The three factors are included into analysis together with their carbon intensities that allows for obtaining a comprehensive picture of the change in the CO₂ emissions. A computer program in R-language that is available for free download serves automation of the calculations. A case study of the U.S. carbon dioxide emissions is used as an example. 

Keywords: CO2 emissions, Economic analysis, Factorial analysis, Divisia index, Interconnected factors.

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

Abstract:

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

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

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

Abstract:

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

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

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Authors: Adel Bettayeb, Robert Kaczmarek, Jean-Claude Vannier

Abstract:

In this paper, we analyze the rotor eddy currents losses provoqued by the stator slot harmonics developed in the permanent magnets or pole pieces of synchronous machines. An analytical approach is presented to evaluate the effect of slot ripples on rotor field and losses calculation. This analysis is then tested on a model by 2D/3D finite element (FE) calculation. The results show a good agreement on loss calculations when skin effect is negligible and the magnet is considered.

Keywords: Analytical modeling, Eddy-currents, Finite-elementmethods, Power losses, Slot harmonics effect.

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Authors: Lukasz Peronski, Roy Bratley, Derek B. Ingham, Lin Ma, Mohamed Pourkashanian, StephenTaylor

Abstract:

The aim of the study was to investigate the possible use of commercial Computational Fluid Dynamics (CFD) software in the design process of a domestic gas boiler. Because of the limited computational resources some simplifications had to be made in order to contribute to the design in a reasonable timescale. The porous media model was used in order to simulate the influence of the pressure drop characteristic of particular elements of a heat transfer system on the water-flow distribution in the system. Further, a combination of CFD analyses and spread sheet calculations was used in order to solve the flow distribution problem.

Keywords: CFD, domestic gas boilers, flow distribution, heatexchanger, porous media

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

Abstract:

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

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

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Authors: S. H. Alwan, J. Jasni, M. Z. A. Ab Kadir, N. Aziz

Abstract:

The aim of this paper is to present a parametric study to determine the major factors that influence the calculations of current rating for both air and underground cables. The current carrying capability of the power cables rely largely on the installation conditions and material properties. In this work, the influences on ampacity of conductor size, soil thermal resistivity and ambient soil temperature for underground installations are shown. The influences on the current-carrying capacity of solar heating (time of day effects and intensity of solar radiation), ambient air temperature and cable size for cables air are also presented. IEC and IEEE standards are taken as reference.

Keywords: Cable ampacity, underground cable, IEC standard, air cables.

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Authors: Hooman Hoodat, Hassan Rashidi

Abstract:

Despite various methods that exist in software risk management, software projects have a high rate of failure. When complexity and size of the projects are increased, managing software development becomes more difficult. In these projects the need for more analysis and risk assessment is vital. In this paper, a classification for software risks is specified. Then relations between these risks using risk tree structure are presented. Analysis and assessment of these risks are done using probabilistic calculations. This analysis helps qualitative and quantitative assessment of risk of failure. Moreover it can help software risk management process. This classification and risk tree structure can apply to some software tools.

Keywords: Risk analysis, risk assessment, risk classification, risk tree.

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Authors: Maziar Noei

Abstract:

Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about - 24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used for ethylacetylene sensors.

Keywords: Sensor, Nanotube, DFT, Ethylacetylene.

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Authors: M. A. Okezue, K. L. Clase, S. R. Byrn

Abstract:

The requirement for maintaining data integrity in laboratory operations is critical for regulatory compliance. Automation of procedures reduces incidence of human errors. Quality control laboratories located in low-income economies may face some barriers in attempts to automate their processes. Since data from quality control tests on pharmaceutical products are used in making regulatory decisions, it is important that laboratory reports are accurate and reliable. Zinc Sulphate (ZnSO₄) tablets is used in treatment of diarrhea in pediatric population, and as an adjunct therapy for COVID-19 regimen. Unfortunately, zinc content in these formulations is determined titrimetrically; a manual analytical procedure. The assay for ZnSO4 tablets involves time-consuming steps that contain mathematical formulae prone to calculation errors. To achieve consistency, save costs, and improve data integrity, validated spreadsheets were developed to simplify the two critical steps in the analysis of ZnSO4 tablets: standardization of 0.1M Sodium Edetate (EDTA) solution, and the complexometric titration assay procedure. The assay method in the United States Pharmacopoeia was used to create a process flow for ZnSO₄ tablets. For each step in the process, different formulae were input into two spreadsheets to automate calculations. Further checks were created within the automated system to ensure validity of replicate analysis in titrimetric procedures. Validations were conducted using five data sets of manually computed assay results. The acceptance criteria set for the protocol were met. Significant p-values (p < 0.05, α = 0.05, at 95% Confidence Interval) were obtained from students’ t-test evaluation of the mean values for manual-calculated and spreadsheet results at all levels of the analysis flow. Right-first-time analysis and principles of data integrity were enhanced by use of the validated spreadsheet calculators in titrimetric evaluations of ZnSO₄ tablets. Human errors were minimized in calculations when procedures were automated in quality control laboratories. The assay procedure for the formulation was achieved in a time-efficient manner with greater level of accuracy. This project is expected to promote cost savings for laboratory business models.

Keywords: Data integrity, spreadsheets, titrimetry, validation, zinc sulphate tablets.

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