Search results for: numerical calculations

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.

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Authors: Kui Du

Abstract:

Recently, Uhlig [Numer. Algorithms, 52(3):335-353, 2009] proposed open questions about the ratios between the spectral norm, the numerical radius and the spectral radius of a square matrix. In this note, we provide some observations to answer these questions.

Keywords: Spectral norm, Numerical radius, Spectral radius, Ratios

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Authors: H. Ahmed, A. Schlenkhoff

Abstract:

Recently, permeable breakwaters have been suggested to overcome the disadvantages of fully protection breakwaters. These protection structures have minor impacts on the coastal environment and neighboring beaches where they provide a more economical protection from waves and currents. For regular waves, a numerical model is used (FLOW-3D, VOF) to investigate the hydraulic performance of a permeable breakwater. The model of permeable breakwater consists of a pair of identical vertical slotted walls with an impermeable upper and lower part, where the draft is a decimal multiple of the total depth. The middle part is permeable with a porosity of 50%. The second barrier is located at distant of 0.5 and 1.5 of the water depth from the first one. The numerical model is validated by comparisons with previous laboratory data and semi-analytical results of the same model. A good agreement between the numerical results and both laboratory data and semi-analytical results has been shown and the results indicate the applicability of the numerical model to reproduce most of the important features of the interaction. Through the numerical investigation, the friction factor of the model is carefully discussed.

Keywords: Coastal structures, permeable breakwater, slotted wall, numerical model, energy dissipation coefficient.

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Authors: M.Zadshakouyan, E.Abdi Sobbouhi, H.Jafarzadeh

Abstract:

In this study, the precision heading process of spur gears has been investigated by means of numerical analysis. The effect of some parameters such as teeth number and module on the forming force and material flow were presented. The simulation works were performed rigid-plastic finite element method using DEFORM 3D software. In order to validate the estimated numerical results, they were compared with those obtained experimentally during heading of spur gear using lead as a model material. Results showed that the optimum number of gear teeth is between 10 to 20, that is because of being the specific pressure in its minimum value.

Keywords: Heading, spur gear, numerical analysis, experiments.

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Authors: N. N. Omehe

Abstract:

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.

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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: Khosrow Maleknejad, Reza Mollapourasl, Parvin Torabi, Mahdiyeh Alizadeh,

Abstract:

Sinc-collocation scheme is one of the new techniques used in solving numerical problems involving integral equations. This method has been shown to be a powerful numerical tool for finding fast and accurate solutions. So, in this paper, some properties of the Sinc-collocation method required for our subsequent development are given and are utilized to reduce integral equation of the first kind to some algebraic equations. Then convergence with exponential rate is proved by a theorem to guarantee applicability of numerical technique. Finally, numerical examples are included to demonstrate the validity and applicability of the technique.

Keywords: Integral equation, Fredholm type, Collocation method, Sinc approximation.

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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: P. Tej, P. Kněž, M. Blank

Abstract:

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.

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Authors: Tao Zhao, Zhao Liu, Changxin Zhao, Cui Mao

Abstract:

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

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Authors: M. Zarebnia, N. Aliniya

Abstract:

In this paper, a numerical solution based on sinc functions is used for finding the solution of boundary value problems which arise from the problems of calculus of variations. This approximation reduce the problems to an explicit system of algebraic equations. Some numerical examples are also given to illustrate the accuracy and applicability of the presented method.

Keywords: Calculus of variation; Sinc functions; Galerkin; Numerical method

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Authors: Fatema-Tuz-Zahura, Raquib Ahsan

Abstract:

Punching shear failure is usually the governing failure mode of flat plate structures. Punching failure is brittle in nature which induces more vulnerability to this type of structure. In the present study, a 3D finite element model of a flat plate with low reinforcement ratio and without any transverse reinforcement has been developed. Punching shear stress and the deflection data were obtained on the surface of the flat plate as well as through the thickness of the model from numerical simulations. The obtained data were compared with the experimental results. Variation of punching stress with respect to deflection as obtained from numerical results is found to be in good agreement with the experimental results; the range of variation of punching stress is within 5%. The numerical simulation shows an early and gradual onset of nonlinearity, whereas the same is late and abrupt as observed in the experimental results. The range of variation of punching stress for different slab thicknesses between experimental and numerical results is less than 15%. The developed numerical model is useful to complement available punching test series performed in the past. The results obtained from the numerical model will be helpful for designing retrofitting schemes of flat plates.

Keywords: Flat plate, finite element model, punching shear, reinforcement ratio.

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Authors: M. Zarebnia, M. Hoshyar, M. Sedaghati

Abstract:

In this paper, a numerical solution based on nonpolynomial cubic spline functions is used for finding the solution of boundary value problems which arise from the problems of calculus of variations. This approximation reduce the problems to an explicit system of algebraic equations. Some numerical examples are also given to illustrate the accuracy and applicability of the presented method.

Keywords: Calculus of variation; Non-polynomial spline functions; Numerical method

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Authors: S. A. Ahmadi, S. Sharif, R. Jamshidi

Abstract:

In this article, the flow behavior around a NACA 0012 airfoil which is oscillating with different Reynolds numbers and in various amplitudes has been investigated numerically. Numerical simulations have been performed with ANSYS software. First, the 2- D geometry has been studied in different Reynolds numbers and angles of attack with various numerical methods in its static condition. This analysis was to choose the best turbulent model and comparing the grids to have the optimum one for dynamic simulations. Because the analysis was to study the blades of wind turbines, the Reynolds numbers were not arbitrary. They were in the range of 9.71e5 to 22.65e5. The angle of attack was in the range of -41.81° to 41.81°. By choosing the forward wind speed as the independent parameter, the others like Reynolds and the amplitude of the oscillation would be known automatically. The results show that the SST turbulent model is the best choice that leads the least numerical error with respect the experimental ones. Also, a dynamic stall phenomenon is more probable at lower wind speeds in which the lift force is less.

Keywords: Dynamic stall, Numerical simulation, Wind turbine, Turbulent Model

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Authors: K. Petcharat, Y. Areepong, S. Sukparungsri, G. Mititelu

Abstract:

These paper, we approximate the average run length (ARL) for CUSUM chart when observation are an exponential first order moving average sequence (EMA1). We used Gauss-Legendre numerical scheme for integral equations (IE) method for approximate ARL0 and ARL1, where ARL in control and out of control, respectively. We compared the results from IE method and exact solution such that the two methods perform good agreement.

Keywords: Cumulative Sum Chart, Moving Average Observation, Average Run Length, Numerical Approximations.

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

Abstract:

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.

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Authors: Jin Sup Kim, Woo Young Jung, Minho Kwon

Abstract:

In general dynamic analyses, lower mode response is of interest, however the higher modes of spatially discretized equations generally do not represent the real behavior and not affects to global response much. Some implicit algorithms, therefore, are introduced to filter out the high-frequency modes using intended numerical error. The objective of this study is to introduce the P-method and PC α-method to compare that with dissipation method and Newmark method through the stability analysis and numerical example. PC α-method gives more accuracy than other methods because it based on the α-method inherits the superior properties of the implicit α-method. In finite element analysis, the PC α-method is more useful than other methods because it is the explicit scheme and it achieves the second order accuracy and numerical damping simultaneously.

Keywords: Dynamic, α-Method, P-Method, PC α-Method, Newmark method.

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Authors: Mohammad M. Toufigh, Ahad Ouria

Abstract:

This paper presents an analytical method to solve governing consolidation parabolic partial differential equation (PDE) for inelastic porous Medium (soil) with consideration of variation of equation coefficient under cyclic loading. Since under cyclic loads, soil skeleton parameters change, this would introduce variable coefficient of parabolic PDE. Classical theory would not rationalize consolidation phenomenon in such condition. In this research, a method based on time space mapping to a virtual time space along with superimposing rule is employed to solve consolidation of inelastic soils in cyclic condition. Changes of consolidation coefficient applied in solution by modification of loading and unloading duration by introducing virtual time. Mapping function is calculated based on consolidation partial differential equation results. Based on superimposing rule a set of continuous static loads in specified times used instead of cyclic load. A set of laboratory consolidation tests under cyclic load along with numerical calculations were performed in order to verify the presented method. Numerical solution and laboratory tests results showed accuracy of presented method.

Keywords: Mapping, Consolidation, Inelastic porous medium, Cyclic loading, Superimposing rule.

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Authors: Young Hee Geum

Abstract:

We propose the numerical method defined by

xn+1 = xn − λ[f(xn − μh(xn))/]f'(xn) , n ∈ N,

and determine the control parameter λ and μ to converge cubically. In addition, we derive the asymptotic error constant. Applying this proposed scheme to various test functions, numerical results show a good agreement with the theory analyzed in this paper and are proven using Mathematica with its high-precision computability.

Keywords: Asymptotic error constant, iterative method , multiple root, root-finding.

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Authors: Yohei Saika

Abstract:

On the basis of Bayesian inference using the maximizer of the posterior marginal estimate, we carry out phase unwrapping using multiple interferograms via generalized mean-field theory. Numerical calculations for a typical wave-front in remote sensing using the synthetic aperture radar interferometry, phase diagram in hyper-parameter space clarifies that the present method succeeds in phase unwrapping perfectly under the constraint of surface- consistency condition, if the interferograms are not corrupted by any noises. Also, we find that prior is useful for extending a phase in which phase unwrapping under the constraint of the surface-consistency condition. These results are quantitatively confirmed by the Monte Carlo simulation.

Keywords: Bayesian inference, generalized mean-field theory, phase unwrapping, statistical mechanics.

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Authors: Jyh-Yang Wu, Sheng-Gwo Chen

Abstract:

In this paper, we present a simple effective numerical geometric method to estimate the divergence of a vector field over a curved surface. The conservation law is an important principle in physics and mathematics. However, many well-known numerical methods for solving diffusion equations do not obey conservation laws. Our presented method in this paper combines the divergence theorem with a generalized finite difference method and obeys the conservation law on discrete closed surfaces. We use the similar method to solve the Cahn-Hilliard equations on evolving spherical surfaces and observe stability results in our numerical simulations.

Keywords: Conservation laws, diffusion equations, Cahn-Hilliard Equations, evolving surfaces.

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Authors: A. El Amri, M. El Yakhloufi Haddou, A. Khamlichi

Abstract:

The numerical simulation based on the Finite Element Method (FEM) is widely used in academic institutes and in the industry. It is a useful tool to predict many phenomena present in the classical manufacturing forming processes such as fracture. But, the results of such numerical model depend strongly on the parameters of the constitutive behavior model. The influences of thermal and mechanical loads cause damage. The temperature and strain rate dependent materials’ properties and their modelling are discussed. A Johnson-Cook Model of damage has been selected for the numerical simulations. Virtual software called the ABAQUS 6.11 is used for finite element analysis. This model was introduced in order to give information concerning crack initiation during thermal and mechanical loads.

Keywords: Thermomechanical fatigue, failure, numerical simulation, fracture, damages.

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Authors: M.Z. Islam, C.W. Lim

Abstract:

Based on the standard finite element method, a new finite element method which is known as nonlocal finite element method (NL-FEM) is numerically implemented in this article to study the nonlocal effects for solving 1D nonlocal elastic problem. An Eringen-type nonlocal elastic model is considered. In this model, the constitutive stress-strain law is expressed interms of integral equation which governs the nonlocal material behavior. The new NL-FEM is adopted in such a way that the postulated nonlocal elastic behavior of material is captured by a finite element endowed with a set of (cross-stiffness) element itself by the other elements in mesh. An example with their analytical solutions and the relevant numerical findings for various load and boundary conditions are presented and discussed in details. It is observed from the numerical solutions that the torsional deformation angle decreases with increasing nonlocal nanoscale parameter. It is also noted that the analytical solution fails to capture the nonlocal effect in some cases where numerical solutions handle those situation effectively which prove the reliability and effectiveness of numerical techniques.

Keywords: NL-FEM, nonlocal elasticity, nanoscale, torsion.

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Authors: A. Maitarad, P. Maitarad

Abstract:

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

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Authors: Myung Jin Kim, Hyun Bae Jin, Wui Jun Chung

Abstract:

In this study, to accurately predict cavitation of a centrifugal pump, numerical analysis was compared with experimental results modeled on a small industrial centrifugal pump. In this study, numerical analysis was compared with experimental results modeled on a small industrial centrifugal pump for reliable prediction on cavitation of a centrifugal pump. To improve validity of the numerical analysis, transient analysis was conducted on the calculated domain of full-type geometry, such as an experimental apparatus. The numerical analysis from the results was considered to be a reliable prediction of cavitaion.

Keywords: Centrifugal Pump, Cavitation, NPSH, CFD.

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Authors: V. V. Zozulya

Abstract:

New theory for functionally graded (FG) shell based on expansion of the equations of elasticity for functionally graded materials (GFMs) into Legendre polynomials series has been developed. Stress and strain tensors, vectors of displacements, traction and body forces have been expanded into Legendre polynomials series in a thickness coordinate. In the same way functions that describe functionally graded relations has been also expanded. Thereby all equations of elasticity including Hook-s law have been transformed to corresponding equations for Fourier coefficients. Then system of differential equations in term of displacements and boundary conditions for Fourier coefficients has been obtained. Cases of the first and second approximations have been considered in more details. For obtained boundary-value problems solution finite element (FE) has been used of Numerical calculations have been done with Comsol Multiphysics and Matlab.

Keywords: Shell, FEM, FGM, legendre polynomial.

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Authors: Marco Raciti Castelli, Alberto Castelli, Ernesto Benini

Abstract:

The construction of a civil structure inside a urban area inevitably modifies the outdoor microclimate at the building site. Wind speed, wind direction, air pollution, driving rain, radiation and daylight are some of the main physical aspects that are subjected to the major changes. The quantitative amount of these modifications depends on the shape, size and orientation of the building and on its interaction with the surrounding environment.The flow field over a flat roof model building has been numerically investigated in order to determine two-dimensional CFD guidelines for the calculation of the turbulent flow over a structure immersed in an atmospheric boundary layer. To this purpose, a complete validation campaign has been performed through a systematic comparison of numerical simulations with wind tunnel experimental data.Several turbulence models and spatial node distributions have been tested for five different vertical positions, respectively from the upstream leading edge to the downstream bottom edge of the analyzed model. Flow field characteristics in the neighborhood of the building model have been numerically investigated, allowing a quantification of the capabilities of the CFD code to predict the flow separation and the extension of the recirculation regions.The proposed calculations have allowed the development of a preliminary procedure to be used as a guidance in selecting the appropriate grid configuration and corresponding turbulence model for the prediction of the flow field over a twodimensional roof architecture dominated by flow separation.

Keywords: CFD, roof, building, wind.

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Authors: A.O. Ladjedel, B.T.Yahiaoui, C.L.Adjlout, D.O.Imine

Abstract:

In the present paper; an experimental and numerical investigations of drag reduction on a grooved circular cylinder have been performed. The experiments were carried out in closed circuit subsonic wind tunnel (TE44); the pressure distribution on the cylinder was conducted using a TE44DPS differential pressure scanner and the drag forces were measured using the TE81 balance. The display unit is linked to a computer, loaded with DATASLIM software for data analysis and logging of result. The numerical study was performed using the code ANSYS FLUENT solving the Reynolds Averaged Navier-Stokes (RANS) equations. The k-ε and k- ω SST models were tested. The results obtained from the experimental and numerical investigations have showed a reduction in the drag when using longitudinal grooves namely 2 and 6 on the cylinder.

Keywords: Circular cylinder, Drag, grooves, pressure distribution

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Authors: K. Djellabi, M. E. H. Latreche

Abstract:

Induction heating computer simulation is a powerful tool for process design and optimization, induction coil design, equipment selection, as well as education and business presentations. The authors share their vast experience in the practical use of computer simulation for different induction heating and heat treating processes. In this paper treated with mathematical modeling and numerical simulation of induction heating furnaces with axisymmetric geometries for the numerical solution, we propose finite element methods combined with boundary (FEM) for the electromagnetic model using COMSOL® Multiphysics Software. Some numerical results for an industrial furnace are shown with high frequency.

Keywords: Numerical methods, Induction furnaces, Induction Heating, Finite element method, Comsol Multiphysics software.

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Authors: Venkatesh C., K. Shanti Swarup

Abstract:

This paper investigates the impact on operating time delay and relay maloperation when 1st,2nd and 3rd order analog antialiasing filters are used in numerical distance protection. RC filter with cut-off frequency 90 Hz is used. Simulations are carried out for different SIR (Source to line Impedance Ratio), load, fault type and fault conditions using SIMULINK, where the voltage and current signals are fed online to the developed numerical distance relay model. Matlab is used for plotting the impedance trajectory. Investigation results shows that, about 75 % of the simulated cases, numerical distance relay operating time is not increased even-though there is a time delay when higher order filters are used. Relay maloperation (selectivity) also reduces (increases) when higher order filters are used in numerical distance protection.

Keywords: Antialiasing, capacitive voltage transformers, delay estimation, discrete Fourier transform (DFT), distance measurement, low-pass filters, source to line impedance ratio (SIR), protective relaying.

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