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Search results for: tddft calculations
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Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
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Structural studies of methyl brevifolincarboxylate in solid state by means of NMR spectroscopy and DFT calculations
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Research into flows in turbine blade seals. Part III: Numerical calculations versus experiment
PublicationPrzedstawiono wyniki badań doświadczalnych przepływów w uszczelnieniu nadbandażowym stopnia turbinowego, przeprowadzonych na powietrznej turbinie modelowej. Rezultaty te porównano z wynikami badań numerycznych z zastosowaniem programu Fluent.
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Numerical calculations of wall pressures and stresses in steel cylindrical silos with concentric and eccentric hoppers
PublicationArtykuł przedstawia numeryczną analize naprężeń w płaszczu silosa. Porównane zostały wyniki dla silosów o przepływie centrycznym i mimośrodowym.
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Non-adiabatic Effects in Pressure Drop Calculations in Flow Boiling and Flow Condensation in Minichannels
PublicationConsiderations presented in the paper relate both to the case of flow boiling and flow condensation in conventional channels as well as small diameter ones. Authors devoted all the possible attention that the modeling presented is applicable to the whole range of quality variation in both cases of condensation and boiling. The form of two-phase flow multiplier, which is a major factor in modeling presented here, should be capable...
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Cost-Effective and Sufficiently Precise Integration Method Adapted to the FEM Calculations of Bone Tissue
PublicationThe technique of Young’s modulus variation in the finite element is not spread in biomechanics. Our future goal is to adapt this technique to bone tissue strength calculations. The aim of this paper is to present the necessary studies of the element’s integration method that takes into account changes in material properties. For research purposes, a virtual sample with the size and distribution of mechanical properties similar...
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Comparison of strain results at a laser weld notch obtained by numerical calculations and experimental measurements
PublicationIn the development of ship structures applying new materials and it’s purposeful placement play an important role. During the last years, especially in a construction of ro-ro type vessels, the usage of novel sandwich structures in cargo decks is profitable. Steel sandwich panel is an innovative solution which at a todays state of development can be used for the construction of any members not taking part in a global bending of...
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Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule
PublicationThe total cross section for single electron-impact ionization and the integral elastic cross section for electron scattering from dimethylamine have been calculated using the binary-encounter-Bethe model and the independent atom method, respectively.
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Electron-impact ionization cross section calculations for 5-chloropyridine and 5-bromopyridine molecules
PublicationThe total cross sections for the single electron-impact ionization of 5-chloropyridine (5-C5H4ClN) and 5-bromopyridine (5-C5H4BrN) molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV.
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Calculation of Resonance in Planar and Cylindrical Microstrip Structures Using a Hybrid Technique
PublicationA hybrid technique was employed for the analysis of the resonance frequency of thin planar and cylindrical microstrip structures with the patches of arbitrary geometry. The proposed technique utilizes a combination of Galerkin’s moment method and a finite-element method (FEM). In this approach, an FEM is adopted to calculate the patch surface current densities, and a method of moments is utilized to calculate the resonance frequencies...
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Calculation of an ultimate load value of a silo with geometric imperfections in the shape of eigenforms
PublicationThe ultimate load value of a silo with initial geometric imperfections was measured. The structure was loaded with wind. Imperfections were assumed as translations of the shell nodes from perfect geometry taken from eigenforms and their combinations. Two variants of the maximum deflection placement with respect to the direction of wind pressure were proposed. The first consists in applying the maximum wind pressure to the element...
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Model of the reciprocating engine using iterative procedures of the transient torque calculation
PublicationPrzedstawiony w pracy model silnika spalinowego uzależnia wartość dynamicznego momentu od sygnału sterowania po skokowej zmianie nastawy oraz od historii dynamicznej silnika i czasu jaki upłynął od tej zmiany. Przedstawione wyniki badań potwierdzają zasadność takiego opisu modelowanego zjawiska. Można również zauważyć, że po pewnym czasie od chwili rozpoczęcia procesu rozpędzania przebieg momentu dynamicznego będzie przebiegał...
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Calculation of motion trajectory and geometric parameters of the trawl during pelagic fishing
PublicationThis paper presents a mathematical model of the mass centre motion trajectory of the trawl, its main geometrical parameters, way of solving the model as well as its example results. It could be useful to define optimum parameters of safe, effective and environmentally friendly pelagic fishing.
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Errors of Surface Topography Parameter Calculation in Grinded or Turned Details Analysis
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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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Numerical calculation wall pressure and stresses in cylindrical silos withconical hopper
PublicationOmówiono wyniki numerycznego obliczania naporu materiału sypkiego na ściany silosu. Obliczenia wykonano stosując metodę elementów skończonych i sprężysto idealnie plastyczne prawo konstytutywne według Druckera-Pragera. W analizie uwzględniono wpływ osiowy i mimośrodowy.
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublicationAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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Network Graph Transformation Providing Fast Calculation of Paths for Resilient Routing
PublicationProtection of transmission against failures can be appropriately dealt with by alternative paths. However, common schemes (e.g., Bhandaris scheme) are characterized by a remarkable delay while determining the transmission paths. This in turn may have a serious impact on serving dynamic demands (characterized by relatively short duration time). As a remedy to this problem, we introduce an approach to pre-compute the sets of disjoint...
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Resonance Frequency Calculation of Spherical Microstrip Structure Using Hybrid Technique
PublicationIn this paper the spherical microstrip structure is considered. The structure is composed of a metallic patch with an arbitrary shape placed on a dielectric coated metallic sphere. In the analysis the hybrid technique is utilized. In this approach the finite-difference technique is applied in a cavity model to determine the current basis functions on the patch. Next, using method of moments, the resonance frequency of the structure...
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JMATRIX - a package for relativistic J-matrix calculations in elastic scattering of electrons from model potentials
PublicationWe present a software package JMATRIX, consisting of two computer codes written in FORTRAN 95 and parallelized with OpenMP, implementing the so-called J-matrix method, applied to elastic scattering of electrons on the radial potential, vanishing faster than Coulomb one. In the J-matrix method, physical scattering problem is replaced by using well-defined model, which is solved analytically. Presented software implements both non-relativistic...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Comparing N3-60 cascade exit angles obtained from tunnel measurements and numerical calculations
PublicationThe article compares the results of measurements performed in the aerodynamic tunnel at CUT and numerical simulation carried out for a plane cascade of N3-60 profiles. Comparing the measured and calculated results provides opportunities for assessing the range of systematic differences between simulation predictions and actual experimental results.
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Moisture Influence on Compressive Strength of Calcium Silicate Masonry Units–Experimental Assessment and Normative Calculations
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data.
PublicationW pracy przedstawiono analizę konstrukcji łożyska wzdłużnego turbiny wodnej. Łożysko zostało skonstruowane około 50 lat temu, a jego konstrukcja przewiduje kompensację termicznych odkształceń klocków. W analizie uwzględniono odkształcenia łożyska i wymianę ciepła w filmie smarowym i klockach łożyskowych. Poza obecną konstrukcją łożyska przeprowadzono również studium wpływu podstawowych parametrów konstrukcyjnych: grubości klocka...
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublicationFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Buckling resistance of a metal column in a corrugated sheet silo - experiments and non-linear stability calculations
PublicationThe results of experimental and numerical tests of a single corrugated sheet silo column’s buckling resistance are presented in this study. The experiments were performed in a real silo with and without bulk solid (wheat). A very positive impact of the bulk solid on the column buckling resistance occurred. The experimental results were first compared to the buckling resistance calculated by Eurocode 3 formulae. The comparison revealed that...
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Comparative DEM calculations of fracture process in concrete considering real angular and artificial spherical aggregates
PublicationArtykuł omawia wyniki obliczeń numerycznych pękania dla betonu stosując metodę elementów dyskretnych (DEM). Beton był opisany jako materiał 4-fazowy i był poddany zginaniu. Zbadano wpływ kształtu kruszywa na proces pekania i na zalezność obciązenia od ugięcia. Wyniki dwuwymiarowe i trzywymiarowe porównano bezpośrednio z doświadczeniami. Wyniki pokazały duzy wpływ kształtu kruszywa na wyniki numeryczne.
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Verification of the new viscoelastic method of thermal stress calculation in asphalt layers of pavements
PublicationThe new viscoelastic method of thermal stress calculations in asphalt layers has been developed and published recently by the author. This paper presents verification of this method. The verification is based on the comparison of the results of calculations with results of testing of thermal stresses in Thermal Stress Restrained Specimen Test. The calculations of thermal stresses according to the new method were based on rheological...
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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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The calculation long-term physical field created by water flow around the ship
PublicationThe paper presents a description of the problems with fluid flow around a ship. Using the described solution of the problem were performed numerical calculations using the boundary element method. Were also presented preliminary results of the calculation of pressure fields at the bottom of the ship, taking into account the impact of the bottom.
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Efficient calculation of the resonant frequencies of a SIW resonator with FDFD-based macromodel algorithm
PublicationW pracy przedstawiono efektywną metodę do analizy struktur ze integrowanym podłożem (SIW). W celu szybkiego obliczenia częstotliwości rezonansowych używany jest algorytm FDFD z zaimplementowanymi makromodelami.
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Synthesis and Spectroscopic Characterization of Selected Phenothiazines and Phenazines Rationalized Based on DFT Calculation
PublicationTwo unique structures were isolated from the phosphorylation reaction of 10H-phenothiazine.The 5,5-dimethyl-2-(10H-phenothiazin-10-yl)-1,3,2-dioxaphosphinane 2-oxide (2a) illustrates theproduct of N-phosphorylation of phenothiazine. Moreover, a potential product of 2a instability,a thiophosphoric acid 2b, was successfully isolated and structurally characterized. Molecule 2a,similarly to sulfoxide derivative...
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B-podand complexes with sodium ions: the reaction heats and PM5 semiempirical calculation
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The measurement and calculation of gas temperature inside a switchgear during fault arc period.
PublicationW artykule przedstawiono metodę obliczania temperatury gazu wewnątrz rozdzielnicy szczelnej z izolacją powietrzną podczas zwarć łukowych w oparciu o równanie przewodnictwa cieplnego. Przedstawiono wyniki badań eksperymentalnych temperatury gazów podczas zwarć z łukiem wędrującym. Opisano model do badań, układ probierczy i warunki badań. Wyniki obliczeń porównano z wynikami badań eksperymentalnych.
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Numerical calculation of three-phase transformer's residual flux in ATP and PSpice programs.
PublicationW artykule przedstawiono analizę przebiegów prądu i strumienia magnetycznego podczas wyłączania transformatora energetycznego, wykonaną w celu określenia strumieni szczątkowych. Wykorzystano do tego celu modele obwodowe zbudowane w oparciu o programy symulacyjne ATP (Alternative Transients Program) i PSpice. Wyniki obliczeń okazały się bardzo zbliżone dla obu modeli. Przy ich wykorzystaniu obliczono strumienie szczątkowe w kolumnach...
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Calculation of lead settlement curve based on CPT test results and Auger Piles.
PublicationPrzedstawiono wykorzystanie wyników statycznego sondowania CPT do określenia pełnej krzywej osiadania, aż do obciążenia granicznego. Wykorzystano wyniki badań statycznych dla 23 wierconych pali wielkośrednicowych. Przedstawiono zależności korelacyjne bazujące na analizie statystycznej.
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Determination of equivalent circuit parameters of an induction motor using field calculation software
PublicationSimulation of the drive system comprising a power electronic converter and an induction motor requires that the equivalent circuit parameters of the motor are known. These parameters can be either measured or calculated. A method of calculation of self and mutual inductances that are parameters of a polyphase model of the motor is presented in the paper. All self-inductances and mutual inductances have been calculated using the...
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Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods
PublicationThe understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...
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Calculation of electron scattering lengths on Ar, Kr, Xe, Rn and Og atoms
PublicationFocusing on the noble gases, we calculate the scattering potential using the Dirac-Coulomb Hamiltonian supplemented with a model polarization potential. We determine the scattering lengths using two methods, namely phase shifts for very small scattering energies and the shape of the wave function for zero scattering energy. We compare our theoretical electron scattering length results on Ar, Kr and Xe atoms with existing experimental...
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The results of analyses of deep excavation walls using two different methods of calculation
PublicationPrzedstawiono wyniki obliczeń obudowy głębokiego wykopu dwukrotnie rozpieranej i dwukrotnie kotwionej w gruncie jednorodnym niespoistym. Obliczenia numeryczne wykonano metodą podpór sprężysto-plastycznych i metodą elementów skończonych. Zwrócono uwagę na istotne różnice w wynikach obliczeń. Zaproponowano wyjaśnienie przyczyn zaobserwowanych różnic w wynikach obliczeń otrzymanych z obu metod.
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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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A calculation proposal of labour time input when concreting in difficult atmospheric conditions
PublicationThe paper presents a selected proposal of establishing labour input in concreting jobs carried out in difficult atmospheric conditions.
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THE PROBLEM OF THE CALCULATION OF THE FREQUENCY OF DIAGNOSTIC EXAMINATIONS BASED ON DEVICE’S PROPER OPERATION TIME
PublicationThe paper presents the proposal to apply the normal distribution to solve the problem of the frequency of diagnostic tests. Particular emphasis is placed on simplicity of the method. This method may be useful for the average user technical system. The method reduces the number of assumptions to a minimum. The results do not raise of serious doubts but they require verification of course.
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Influence of nonlinearities on the efficiency and accuracy of FEM calculations on the example of a steel build-up thin-walled column
PublicationDue to the increase of computing capabilities of standard processing units, it is possible to perform complex analyses, considering a number of nonlinearities, such as geometric, material and boundary (contact) even on personal computers. In the paper, the authors have analysed the efficiency and accuracy of standard PC’s FEM calculations performed in Abaqus CAE 2017 software on the example of a critical load assessment of a thin-walled...
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A Comparison of Model Calculations of Ice Thickness with the Observations on Small Water Bodies in Katowice Upland (Southern Poland)
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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