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Search results for: density calculation
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The Effect of Surface Topography Feature Size Density and Distribution on the Results of a Data Processing and Parameters Calculation with a Comparison of Regular Methods
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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DFT studies of the refractive index of boron-doped diamond
PublicationThe density functional theory is one of the optimal solutions in calculation of optical properties of materials on the quantum scale. In this paper, we have investigated the refractive index of a boron-doped diamond structure with the usage of Atomistic Toolkit software from Synopsys. During this study, various methods and pseudopotentials were checked to obtain an optimal performanceaccuracy method for calculation of such materials....
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Design and experimental validation of a single-stage PV string inverter with optimal number of interleaved buck-boost cells.
PublicationIncreasing converter power density is a problem of topical interest. This paper discusses an interleaved approach of the efficiency increase in the buck-boost stage of an inverter with unfolding circuit in terms of losses in semiconductors, output voltage ripples and power density. Main trends in the power converter development are reviewed. A losses model was designed and used for the proposed solution to find an optimal number...
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Numerical analysis of crack propagation in silicone nitride
PublicationThe properties of ceramics, specifically low density, high hardness, high temperature capability and low coefficient of thermal expansion are of most interest to rolling element manufacturers. The influence of ring crack size on rolling contact fatigue failure has been studied using numerical fracture analysis. Such cracks are very often found on ceramic bearing balls and decrease fatigue life rapidly. The numerical calculation...
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Evaluation of the structures size in the liquid-gas flow by gamma-ray absorption
PublicationThe rapid development of tomography methods particularly electrical, X and gamma rays allows for a wide range of the information about flow structure. However, all of such methods are quite complicated. At the same time much simpler systems as the measuring system of gamma rays absorption, allows to obtain a all key flow information which describe the two-phase flow. In the article the results of analyzes of radiometric signal...
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Detection of petroleum products using optical coherence tomography
PublicationIn this work, we present a novel method developed for the analysis of the properties of thin layers for detecting petroleum products on a water surface using a commercially available optical coherence tomography (OCT) system. The spectral density analysis of the signal from a spectroscopic OCT (S-OCT) enables us to perform the precision calculation of the thin layer thickness and other properties like homogeneity, and dispersion,...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublicationACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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Topography measurement methods evaluation for entire bending-fatigued fracture surfaces of specimens obtained by explosive welding
PublicationIn this paper, the methods of compensation of differences in the results of entire bending-fatigued fracture surface topographies were presented. The roughness evaluation was performed with a focus variation microscope and confocal surface topography measurement techniques. The differences in the ISO 25178 roughness parameters were investigated and procedures for their compensation were studied. It was found that various types...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Dissociative photo-double-ionization of isoxazole
PublicationIn the present communication, we present results on the photo-double-ionization and fragmentation of the isoxazole molecules. The experiments were carried out at the CiPo beamline at the Elettra-Sincrotrone radiation facility exploiting the VUV excitation and the ion time-of-flight spectrometry combined with the PEPICO technique. The dissociative processes where only one electron is emitted are quite well known [1]. However, double...
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Electricity generation from rapeseed straw hydrolysates using microbial fuel cells
PublicationRapeseed straw is an attractive fuel material for microbial fuel cells (MFCs) due to its high content of carbohydrates (more than 60% carbohydrates). This study has demonstrated that reducing sugars can be efficiently extracted from raw rapeseed straw by combination of hydrothermal pretreatment and enzymatic hydrolysis followed by utilization as a fuel in two-chamber MFCs for electrical power generation. The most efficient method...
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Self-Adaptive Mesh Generator for Global Complex Roots and Poles Finding Algorithm
PublicationIn any global method of searching for roots and poles, increasing the number of samples increases the chances of finding them precisely in a given area. However, the global complex roots and poles finding algorithm (GRPF) (as one of the few) has direct control over the accuracy of the results. In addition, this algorithm has a simple condition for finding all roots and poles in a given area: it only requires a sufficiently dense...
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Cutting model parameters from frame sawing of natural and impregnated Scots pine (Pinus sylvestris L.)
PublicationIn this paper, absolute and density normalized cutting model parameters of natural and impregnated Scots pine (Pinus sylvestris L.) are shown and a method for the calculation of their corresponding material properties in the principal material directions of wood is presented. The parameters were determined from measurements of cutting power on a sash gang saw, and are in detail the fracture toughness and the shear yield strength...
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Physical properties of homogeneous TiO2 films prepared by high power impulse magnetron sputtering as a function of crystallographic phase and nanostructure
PublicationOptical, photo-electrochemical, crystallographic and morphological properties of TiO2 thin films prepared by high power impulse magnetron sputtering at low substrate temperatures (<65 ◦C) without post-deposition thermal annealing are studied. The film composition-anatase, rutile or amorphous TiO2-is adjusted by the pressure (p ∼ 0.75-15 Pa) in the deposition chamber. The different crystallographic phases were determined with grazing...
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A random field-based simulational identification of possible levels of material imperfections of adhesive-bonded joints
PublicationRecently, structural adhesives have become significant in the shaping of structural elements, especially in thin-walled structures, where they replace or supplement traditional connection methods. However, adhesive-bonded joints are highly susceptible to internal structural imperfections due to their application technique and the nature of the adhesive. These material inconsistencies impact the strength parameters and the mechanical...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublicationThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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Using differential pressure sensor to measure nitrous oxide level in a tank
PublicationA method for measuring the level of liquid nitrous oxide oxidizer in a hybrid rocket motor oxidizer tank is proposed. Presented approach is more accurate than the most commonly used method of this measurement, which employs weighting of the whole sounding rocket or an oxidizer tank. In our solution we use a differential pressure sensor to measure the change of pressure at the bottom of an oxidizer tank in comparison to the pressure...
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Spatio-Temporal Validation of GNSS-Derived Global Ionosphere Maps Using 16 Years of Jason Satellites Observations
PublicationExisting ionospheric models perform very well in mapping the calm state of the ionosphere. However, the problem is accurately determining the total electron content (TEC) for disturbed days. Knowledge of the exact electron density is essential for single−frequency receivers, which cannot eliminate the ionospheric delay. This study aims to investigate temporal and spatial variability in the distribution of TEC based on differences...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Analysis of Position Calculating Methods in Indoor Environment
PublicationIn the paper a modified gradient method has been proposed for position calculation on basis of distance measurement in indoor environment. It is shown that the well-known Chan method of position calculation is inefficient in indoor circumstances. Author presents Chan and modified gradient methods and achieved results for each one for real measurements.
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Implementation of Extended Kalman Filter with Optimized Execution Time for Sensorless Control of a PMSM Using ARM Cortex-M3 Microcontroller
PublicationThis paper addresses the implementation and optimization of an Extended Kalman Filter (EKF) for the Permanent Magnet Synchronous Motor (PMSM) sensorless control using an ARM Cortex-M3 microcontroller. A various optimization levels based on arithmetic calculation reduction was implemented in ARM Cortex-M3 microcontroller. The execution time of EKF estimator was reduced from 260.4 μs to 37.7 μs without loss of accuracy. To further...
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Comparison of the characteristics of journal bearings determined according to ISO 7902:2020 and obtained by other methods
PublicationThe article presents selected characteristics of journal bearings calculated with the use of various methods and compared to the results obtained with application of the basic bearing characteristics calculation procedure, as described in the ISO 7902:2020 standard. Additionally, the presented calculation results were compared with the parameters measured during experimental tests of the sliding bearings, working under loads and...
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Calculation of self and mutual inductances of the switched reluctance machine mathematical model.
PublicationA mathematical model of the switched reluctance machine (SRM) in a drive system obtained using Lagrange's energy method and a method of calculation of self and mutual inductances of the SRM are presented in the paper. The self and mutual inductances are elements of Lagrange's function in generalised coordinates and have been calculated using the finite element method (FEM). Selected calculation results for the particular machine...
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Analysis of Accuracy of Modified Gradient Method in Indoor Radiolocalisation System
PublicationIn this paper a new method, called modified gradient method, has been proposed for position calculation on the basis of distance measurement in indoor environment. It is shown that well known method of position calculation such as Foy is inefficient in indoor environment. In this article is also described the indoor radiolocalisation system which was used for collecting distance measurements which were employed for further comparative...
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Service time distribution influence on end-to-end call setup delay calculation in networks with Session Initiation Protocol
PublicationThe most important GoS parameter for networks with SIP protocol is end-to-end call setup delay. So far there were no coherent models allowing calculation of these parameters for networks with SIP protocol. Few models were developed but they are insufficient. In the paper we propose model which allows end-to-end call setup delay calculation for networks with SIP protocol. The model is using chain of M/G/1/K models and is applicable...
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Computer application for railway track realignment
PublicationThe topic of this article is the issue of railway track realignment. For this purpose, a computer software application was created that supports computations and generates a report needed for regulation of the trajectory of the railway. This program gives the ability to import data from measurement of the railway trajectory and then perform the calculation of the mathematical realignment. The result of this calculation is the basis...
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Equivalent temperature for design of airport pavements using mechanistic-empirical methods
PublicationThe paper presents implementation of equivalent temperature for design of airport asphalt pavements. The calculation methods of equivalent temperature: the Shell method, the French method and method that use the Asphalt Institute fatique criteria were presented. An example of calculations of equivalent temperature for Gdansk Airport was introduced and discussed. It was shown that methods of calculation of equivalent temperature...
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Computer-Aided Calculations of Earth Potential Rise in High Voltage Overhead Lines
PublicationHigh voltage overhead power lines with earth wires comprise towers made of conductive material. Some towers are in locations where people can be expected to be either for a long time or for a short time but very frequently. Evaluation of shock hazard near such towers requires calculation of line-to-earth short-circuit current, earth current and especially earth potential rise. Number of towers in high voltage power lines can exceed...
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Verification of Selected Calculation Methods Regarding Shear Strength in Reinforced and Prestressed Concrete Beams
PublicationThe purpose of this article was an attempt to compare selected calculation methods regarding shear strength in reinforced and prestressed concrete beams. Several calculation methods were tested. This included codes: PN-EN 1992-1-1:2008 [1], ACI 318- 14 [2] and fib Model Code for Concrete Structures 2010 [3]. The analysis also consists of methods published in technical literature. Calculations of shear strengths were made based...
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Selected problems of experimental investigation of dynamically loaded journal bearings
PublicationIn the paper some problems concerning relations between external bearing loadings and critical lining stresses are described for test stand with rotating load vector. According to the standard ISO 7905/1 this type of test stand, for dynamically loaded slide bearing, is recommended as a basic research unit for material testing in a complete bearing unit. The lining stress calculation results occurred being dependent on applied calculation...
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Logistical Aspects of Energy Conversion Efficiency in Marine Steam Power Plants in Off-Design Conditions
PublicationThe paper presents logistical aspects of energy conversion efficiency in off-design conditions. The main part of the article is based on results of thermodynamic calculation for large propulsion steam turbine under partial loads. Calculations are made on extended mathematical model of two proposed steam turbine thermodynamic cycles using Stodola’s cone law. The conclusion based on calculation re-sults contains importance of off-design...
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Secondary emission influenced fluorescence decay of a homogeneous fluorophore solution
PublicationAn analytical expression is found allowing the calculation of the secondary emission influenced fluorescence decay of a homogeneous fluorophore solution. Before starting the calculation one has to know the shape of the primary fluorescence decay of the fluorophore and the value of the parameter kappa denoting the ratio of the secondary to primary steady-state fluorescence intensities. The method elaborated by Budo and Ketskemety...
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Influence of the Shear Cap Size and Stiffness on the Distribution of Shear Forces in Flat Slabs
PublicationThe scope of this paper is to investigate analytically and numerically the influence of shear cap size and stiffness on the distribution of shear forces in flat slabs in a slab–column-connections-reinforced concrete structure. The effect of support (shear cap) stiffness on the calculation of the length of the shear control perimeter according to the available methods is presented. Based on the analysis, the authors indicate in...
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The model of end-to-end call setup time calculation for Session Initiation Protocol
PublicationEnd-to-end call setup delay is one of the most important grade of service (GoS) parameters for VoIP networks with Session Initiation Protocol (SIP). A typical subscriber wants to have a connection established as soon as possible. From the operator's perspective call setup time is also crucial because he needs to know how probability of successful packet transmission on SIP links is related to a call setup delay. Then he can make...
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Oriented Gaussian beams for high-accuracy computation with accuracy control of X-ray propagation through a multi-lens system
PublicationA highly accurate method for calculating X-ray propagation is developed. Within this approach, the propagating wave is represented as a superposition of oriented Gaussian beams. The direction of wave propagation in each Gaussian beam agrees with the local direction of propagation of the X-ray wavefront. When calculating the propagation of X-ray waves through lenses, the thin lens approximation is applied. In this approximation,...
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Geo-engineering computer simulation seems attractive but is it the real world?
PublicationCorrect formulation of the differential equation system for equilibriom conditions of subsoil, especially in terms of controlled numerical calculation, is discussed. The problem of solution stability is also considered. The solution of problems, which are ill-posed, have no practical value in the majority of cases and is this way the engineering prognosis can lead to real disaster. The object of this paper is quite relevant if...
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Using A Particular Sampling Method for Impedance Measurement
PublicationThe paper presents an impedance measurement method using a particular sampling method which is an alternative to DFT calculation. The method uses a sine excitation signal and sampling response signals proportional to current flowing through and voltage across the measured impedance. The object impedance is calculated without using Fourier transform. The method was first evaluated in MATLAB by means of simulation. The method was...
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Improvement of the thrust bearing calculation considering the convectional heating within the space between the pads
PublicationA modern thrust bearing calculation tool should consider not only the oil film between pad and rotating collar but also the space between the pads. The oil flow in the space has a significant influence on the oil film inlet temperature, the convectional cooling of pad and collar and should be included in the bearing calculation methods. The authors use a tool developed at Clausthal University of Technology in cooperation with the...
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Verification of selected calculation methods regarding shear strength in beams without web reinforcement
PublicationThe purpose of the article was to compare selected calculation methods regarding shear strength in reinforced concrete beams without web reinforcement. Several calculation methods were tested. This included codes: PN-EN 1992-1-1:2008, ACI 318-14 and fib Model Code for Concrete Structures 2010. The analysis also consists of authorial methods published in technical literature. Calculations of shear strengths were made based on experimental...
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The process of identification of the track's geometrical layout and the alignment project based on the of satellite measurements
PublicationIn the paper a methodology of restoring of railway track’s geometrical shape in a horizontal plane on the base of conducted mobile satellite surveying was presented. The authors proposed a calculating algorithm for designing the track sections placed in horizontal arcs. In the algorithm an analytical methodology with mathematical formulas is applied. The procedure has an universal character, i.e. provides the possibility of varying...
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Satellite inventory of tram track geometrical layout
PublicationIn the paper a methodology of restoring of railway track’s geometrical shape in a horizontal plane on the base of conducted mobile satellite surveying was presented. The authors proposed a calculating algorithm for designing the track sections placed in horizontal arcs. In the algorithm an analytical methodology with mathematical formulas is applied. The procedure has an universal character, i.e. provides the possibility of varying...
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Secondary arc modelling for single pole reclosing analyses
PublicationThe paper discusses two evaluation methods of single pole auto-reclosing process effectiveness in HV transmission lines. Secondary arc current and recovery voltage calculation results obtained by load flow calculation are compared to the results obtained by the time domain simulations. Moreover, a nonlinear secondary arc model implementation is presented. The paper presents the study results for the three types of EHV transmission...