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wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: dft%20calculations
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An efficient incremental DFA minimization algorithm
PublikacjaW tym artykule przedstawiamy nowy algorytm minimalizacji deterministycznego automatu skończonego. Algorytm jest przyrostowy - może być zatrzymany w dowolnym momencie, dając częściowo zminimalizowany automat. Wszystkie inne (znane) algorytmy minimalizacji dają wyniki pośrednie nieprzydatne dla częściowej minimalizacji. Ponieważ pierwszy algorytm jest łatwo zrozumiały ale mało wydajny, rozważamy trzy praktyczne, znaczące usprawnienia....
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The role of tungsten in formation of active sites for no SCR on the V-W-O catalyst surface — quantum chemical modeling (DFT)
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Self-Sensitized Photocatalytic Degradation of Colorless Organic Pollutants Attached to Rutile Nanorods—Experimental and Theoretical DFT+D Studies
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The reaction of substituted N-phenacyl-pyridinium bromides in the pyridine ring with DABCO and DBU in water and DMSO. Kinetics and DFT studies
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublikacjaThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Ultrasonic Tomography of Brick Columns Based on FEM Calculations
PublikacjaUltrasonic tomography is one of the most developed method of non-destructive testing. Despite being used mainly in medicine, it is becoming more and more popular as a method for monitoring of structural elements. It allows to examine the internal structure and technical condition of the tested element. This paper investigates the influence of crosssectional geometry on an obtained tomographic image. Wave propagation signals were...
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Earthworks calculations due to reconstruction of railway geometrical layout
PublikacjaThe paper characterizes continuation of ongoing work of computer program MUGO which is connected with earthworks. The program is related to the modernization of the railway track layout. The methodology for the calculating the size of earthworks in the areas of embankments on the two way railway line is discussed in detail.
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Large hydrodynamic thrust bearing: Comparison of the calculations and measurements
PublikacjaHydrodynamic thrust bearings, used to carry axial loads in heavily loaded shafts of water power plants hydro turbines, can reach outer diameters even exceeding 5 m. In such large objects scale effect could be observed. According to this, allowable bearing specific load assuring safe operation of the bearings has to be decreased, which increases thrust bearing dimensions. This effect is caused by excessive thermal deflections of...
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The hydrodynamic pressure field of the ship Zodiak, measurements and calculations
PublikacjaThe article presents the results of measurements of the slowly changing hydrodynamic pressure field HPF generated by the movement of the ship, Zodiak, in the Bay of Gdansk. The measurement results have been obtained in the framework of the program of the work in Siramis, under the auspices of the European Defence Administration of the EU, by the research team of the Naval Academy in Gdynia. The measurement results were compared with...
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Mathematical model and numerical calculations of the pelagic trawl system
PublikacjaW pracy przedstawiono matematyczny model ruchu środka ciężkości zestawu do trałowania pelagicznego wraz z wyznaczaniem jego parametrów geometrycznych. Pokazano także sposób rozwiązania i przykładowe wyniki obliczeń numerycznych. Opracowany program komputerowy może być wykorzystywany do wyznaczania optymalnych parametrów pracy dla zapewnienia bezpiecznych, efektywnych i ekologicznych połowów pelagicznych
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Relativity of the simplified runoff calculations for rainwater drainage system
PublikacjaW artykule przedstawiono problem względności wyników uproszczonych obliczeń spływu wód opadowych dla potrzeb systemów kanalizacji deszczowej, wynikającą zarówno z uproszczeń przy wyborze modelu obliczeniowego, jak i dostępności danych i szacunkowości stosowanych współczynników obliczeniowych. Szczególny nacisk został położony na rolę współczynnika spływu oraz sposobu określania czasu koncentracji i czsu trwania deszczu w zlewni....
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Discrete random variables in reliability calculations of a reticulated shell
PublikacjaImplementation of the Point Estimation Method (PEM) in the reliability analysis of a three-dimensional truss structure is presented in the paper. The influence of geometric and material random parameters on the truss load-carrying capacity was investigated. The analysis was performed for different combinations of basic variables. Symmetric and asymmetric cases of snow load were taken to assess the structural reliability. Sensitivity...
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The reductivity of the transition metals - calculations
Dane BadawczeThe dataset includes the reduction enthalpy and Gibbs energy simulated for Co, Cu, Fe, La, Mo, Ni, Sr, Ti, and W from oxide form into metallic form in hydrogen. Simulations were performed using HSC Chemistry software.
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Use of CPTU and DMT in rehabilitation of flood embankments
PublikacjaZastosowanie badań CPTU i DMT do oceny stanu wałów przeciwpowodziowych Żuław Wiślanych oraz do koncepcji projektowania ich wzmocnienia i uszczelnienia. Wyznaczenie wytrzymałości gruntów słabych pod wałem z oszacowaniem wskaźnika prekonsolidacji. Uwzględnienie kształtu krzywej dyssypacji nadwyżki ciśnienia wody w porach gruntu generowanej podczas wciskania końcówki CPTU do oceny współczynnika filtracji oraz historii naprężenia w...
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Numerical modelling of DMT test in calibration chamber
PublikacjaAnaliza numeryczna badania DMT wykonanego w komorze kalibracyjnej w Katedrze Geotechniki Politechniki Gdańskiej. Badania przeprowadzono w piasku Lubiatowo średnio zagęszczonym i zagęszczonym przy składowej pionowej naprężenia 100 kPa. Modelowano proces wciskania ostrza dylatometru oraz fazę odkształcenia membrany. Analiza parametryczna uwzględnia wpływ wartości kąta tarcia wewnętrznego i dylatancji oraz modułu odkształcenia uzyskanych...
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Compaction control at Gdynia Port with CPTU and DMT
PublikacjaOpis realizacji zagęszczenia wgłębnego nawodnionych piasków. Kontrola wykonanych prac z zastosowaniem sondowań statycznych i badań dylatometrycznych. Porównanie wyników przed i po wykonaniu vibroflotacji. Stwierdzono wyraźny przyrost oporu na stożku sondy statycznej oraz wartości modułu odkształcenia w zagęszczanej warstwie.Badanie dylatometryczne było bardziej wrażliwe na zmianę stanu gruntu po zagęszczeniu niż sondowanie statyczne.
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Experimental study and numerical calculations in the analysis of thin-walled structures
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Electron-impact ionization cross section calculations for selected ribonucleosides
PublikacjaTotal cross sections for the single electron-impact ionization of selected ribonuclosides (guanosine, adenosine, cytidine and uridine) have been calculated for electron energies ranging from the ionization threshold up to 5 keV.
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Heat calculations for water-cooled radiators of the inverter for induction heating
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Dynamical properties of pnictide ZnSnP2 from ab initio calculations
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublikacjaWe present the results of experimental and theoretical study on electron collisions with a 1,2-butadiene (H2C=C=CHCH3) molecule. Absolute grand-total cross sections (TCSs) were measured using a linear electron-transmission method for collision energies in the 0.5–300 eV range. Two distinct features in the TCS energy curve were detected: a narrow peak located at 2.3 eV and a broad enhancement centered around 9 eV. We attributed...
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Propeller Load Modelling In The Calculations Of Marine Shafting Torsional Vibrations
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1D Model Callibration on the Basis on 3D calculations for Tesla Turbine
PublikacjaThe paper presents the system of equations for axisymmetriclaminar flow, after averaging, through the width of interdisk slit ofTesla turbine. Coefficients were introduced, as a result ofaveraging, that improve the efficiency of 1D model. The minimalnumber of such coefficients was determined. The 1D modelmakes it possible to attain analytical solutions to an accuracylimited by these coefficients. Calibration of 1D model depends...
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Chemical Theory of Machines, basic principles of strength with examples of calculations
PublikacjaThis book encompasses the essential range of information on technical aspects of mechanical design. It was written primarily for the students and staff of chemistry faculties of technical universities, yet it may also be utilized by everyone, who ether would like to try or already enjoys designing, but cannot take advantage of typical stress & machine construction handbooks. These handbooks often require familiarity with the concepts...
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Static and dynamic concrete calculations: Breakable aggregates in DEM model
PublikacjaThe paper deals with the calculations of a 3-point bending beam under static and dynamic loads. The real microstructure was obtained from laboratory tests using micro-tomography images. The quasi-static results were compared directly with experimental data at both macro and micro levels. Subsequently, higher strain rates were applied to investigate dynamic effects. The study focused on the influence of dynamic loading on the macroscopic...
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Flows in turbine blade seals: CFD calculations versus experiment
PublikacjaPrzedstawiono wyniki numerycznej analizy przepływu w uszczelnieniu nadbandażowym stopnia turbinowego. Rezultaty obliczeń porównano z danymi doświadczalnymi. Eksperymenty przeprowadzono na modelowej turbinie powietrznej przy różnych częstościach obrotów wału i różnym obciążeniu turbiny.
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A model of a tunable quantum dot in a semiconducting carbon nanotube
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FFT spectrum based matching algorithm for activedynamic thermography
PublikacjaIn Active Dynamic thermography (ADT) sequences of consecutive temperature distributions are analyzed. In biomedical applications of ADT, the problems of a patient's movements in front of a thermal camera should be eliminated before data analysis. Complete mechanical stabilization of the patients is impossible due to natural voluntary and involuntary moves caused by pulse breathing, etc. This paper presents a simple and efficient...
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Vibroflotation Control of Sandy Soils using DMT and CPTU
PublikacjaVibroflotation is a typical improvement method for the cohesionless deposits of high thickness. The compaction method was applied to densify sandy deposits in Gdynia Port. Compaction control was verified with CPTU and DMT tests. Some examples of interpretation of soundings in pre-treated and compacted sands are shown. The classification diagrams are given for pre-treated and compacted sand. The stress history of the deposits is...
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Anomalous decay of quantum correlations of quantum-dot qubits
PublikacjaWe study the evolution of quantum correlations, quantified by the geometric discord, of two excitonic quantum-dot qubits under the influence of the phonon environment. We show that the decay of these correlations differs substantially from the decay of entanglement. Instead of displaying sudden-death-type behavior, the geometric discord shows a tendency to undergo transitions between different types of decay, is sensitive to nonlocal...
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CPTU/DMT control of heavy tamping compaction of sands
PublikacjaHeavy tamping compaction method in cohesionless alluvial soil was evaluated with CPTU and DMT tests. Some examples of interpretation of soundings in pre-treated and compacted sands are given. The compaction work was performed in two stages. Compaction control was performed after each stage of tamping. Additional tests were performed two weeks after the compaction works completion to study the set-up effect. While typical increase...
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Ekspertyza techniczna dot. belek strunobetonowych typu MG
PublikacjaOpracowanie ma na celu zaopiniowanie rozwiązań projektowych dotyczących prefabrykowanych (reprezentatywnych) belek strunobetonowych typu MG. Belki mają być stosowane w obiektach zespolonych beton-beton o schematach statycznych swobodniepodpartych, uciąglonych (dwuprzęsłowych) oraz ramowych.
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Metoda szczególnego próbkowania a FFT w pomiarach elektroenergetycznych
PublikacjaW referacie przedstawiono podstawowe różnice pomiędzy metodami wykorzystującymi próbkowanie równomierne, a więc DFT i FFT a metodą szczególnego próbkowania, opracowaną specjalnie do pomiarów elektroenergetycznych, które wymagają dużej dokładności amplitudowej i fazowej ale ograniczonej liczby wyznaczanych harmonicznych.
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Technologie informacyjne w zarządzaniu domeną systemów DGT.
PublikacjaW referacie przedstawiono metody zbierania, przekazywania oraz sposoby interpretacji informacji wykorzystywane w zarządzaniu domeną systemów DGT.
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Robert Bogdanowicz dr hab. inż.
OsobyRobert Bogdanowicz received his Ph.D. degree with honours in Electronics from the Gdansk University of Technology. He worked as a post-doc researcher in Ernst-Moritz-Arndt-Universität Greifswald Institut für Physik. He has initiated optical emission imaging of muti-magnetron pulsed plasma and contributed to the development of antibacterial implant coatings deposited by high-power impulse magnetron sputtering. He moved back to...
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Variable-temperature X-ray diffraction study of structural parameters of NH---S hydrogen bonds in triethylammonium and pyridinium silanethiolates
PublikacjaHydrogen bonds in triethylammonium and pyridinium silanethiolate salts have been characterized by X-ray, FT–IR and NMR spectroscopies. DFT calculations reveal strongly asymmetric double-well minima at the potential energy curves of the studied compounds
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Experimental and DFT insights into an eco-friendly photocatalytic system toward environmental remediation and hydrogen generation based on AgInS2 quantum dots embedded on Bi2WO6
PublikacjaBismuth tungstate (Bi2WO6) can work as a photocatalyst but suffers from rapid recombination of photogenerated charge carriers. Herein, density functional theory (DFT) simulations revealed that the formation of a thermodynamically stable AgInS2(112)/Bi2WO6(010) heterojunction could promote charge separation and enhance the photoactivity of Bi2WO6. To confirm these theoretical predictions, a new type of photocatalysts in the form...
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Vibrational Sum-Frequency Generation Activity of a 2,4-Dinitrophenyl Phospholipid Hybrid Bilayer: Retrieving Orientational Parameters from a DFT Analysis of Experimental Data
PublikacjaThe vibrational nonlinear activity of films of 2,4-dinitrophenyl phospholipid (DNP) at the solid interface is measured by sum-frequency generation spectroscopy (SFG). Hybrid bilayers are formed by a LangmuirSchaefer approach in which the lipid layer is physisorbed on top of a self-assembled monolayer of dodecanethiol on Pt with the polar heads pointing out from the surface. The SFG response is investigated in two vibrational frequency...
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CROSS SECTIONS CALCULATIONS FOR ELECTRON SCATTERING FROM RHODANINE AND CYANOACETIC ACID
PublikacjaCross sections for electron-impact ionization and for elastic electron scattering for rhodanine (C3H3NOS2) and cyanoacetic acid (C3H3NO2) have been calculated in wide impinging electron energy range.
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Numerical calculations of behaviour of ship double-bottom structure during grounding
PublikacjaIdeą projektu CORET jest dodanie do obecnej konstrukcji dna podwójnego statku specjalnych powłok polimerowo-betonowych w celu zwiększenia odporności na rozszczelnienie podczas kolizji, czy wejścia na mieliznę. Aby poprawnie zaprojektować te bariery ochronne konieczne jest przeprowadzenie symulacji numerycznej. Tworzenie modelu numerycznego konstrukcji podczas kolizji jest bardzo złożone i wymaga wykonania symulacji pomocniczych...
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Phonons of (100) and (110) iron surfaces from first-principles calculations
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Relativistic calculations of X-ray photoelectron spectra and the accuracy of the IOTC method*
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Cross section calculations for electron scattering from platinum chemotherapeutic compounds
PublikacjaCross section for electron impact ionization of carboplatin, C6H12N2O4Pt, and oxaliplatin, C8H14N2O4Pt, have been calculated within binary-encounter-Bethe model for energies from the ionization threshold up to 5000 eV. Cross section for elastic electron scattering from carboplatin and oxaliplatin molecules have also been derived using independent atom method (IAM) and additivity rule for collision energies ranging from 50 eV to...
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Calculations of labyrinth seals with and without diagnostic extraction in fluid-flow machines
PublikacjaLabyrinth seals are essential components of steam turbine unit constructions. Two types of labyrinth seals can be named, the first of which is the seal without diagnostic steam extraction, and the second – with extraction. The distribution of flow parameters along the packing is affected remarkably by the average seal clearance. The presence of diagnostic extraction leads to the equation system which is determinable and can be...
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Electron scattering from hexafluoroacetone molecules: cross section measurements and calculations
PublikacjaZmierzono absolutne całkowite przekroje czynne na zderzenie elektronów z drobinami hexafluoroacetonu (HFA). Pomiary przeprowadzono dla energii zderzenia od 1 do 400 eV. Zależność energetyczna przekroju czynnego wykazała obecność struktur związanych z procesami o charakterze rezonansowym. Wykonano obliczenia sprężystego i jonizacyjnego przekroju czynnego dla drobin HFA i acetonu. Suma obliczonych przekrojów wykazuje dużą zgodność...
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Designing drainage systems – possible application of advanced calculations and hydrodynamical modeling
PublikacjaNowadays we can observe a faster development of drainage systems than ever. This gives us an opportunity to de- sign more efficient systems that can cope with the rapid growth of cities and, what comes with it, impervious surfaces. Here the question arises, whether traditional methods used in drainage system design are potent enough to cope with the emerging prob- lems and difficulties. In this paper we will make...
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Electron-scattering cross sections for selected alkyne molecules: Measurements and calculations
PublikacjaWe report cross-section results from experimental and theoretical studies on electron collisions with 1-butyne (HC≡C–CH2CH3) and acetylene (HC≡CH) molecules and from computations for a propyne (HC≡C–CH3) molecule. Absolute grand -total electron-scattering cross sections (TCSs) were measured at impact energies ranging from about 0.5 to 300 eV using the linear electron-transmission method. The TCS energy curve for 1-butyne has a...
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ELECTRON-IMPACT IONIZATION CROSS SECTIONS CALCULATIONS FOR PURINE AND PYRIMIDINE MOLECULES
PublikacjaCross sections for electron-impact ionization of purine and pyrimidine molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV. Ionization cross section for purine molecules is 1.4 times higher than for pyrimidine molecules. Acceptable agreement between experimental and theoretical ionization data for pyrimidine molecule has been found.
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Cross sections for electron scattering from furan molecules; measurements and calculations
PublikacjaZmierzono i policzono przekroje czynne (TCS) na rozproszenie elektronów na drobinach furanu (C4H4O). Całkowite przekroje czynne zmierzono metodą transmisyjną w zakresie energii 0.6 - 400 eV. Sprężysty i jonizacyjny przekrój czyny obliczono dla energii zderzenia do 4 keV; powyżej 70 eV suma obu przekrojów pozostaje w dobrej zgodności z mierzonymi wartościami TCS.