wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: tddft%20calculations
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Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene Nanoribbons
PublikacjaNanoribbons are crucial nanostructures due to their superior mechanical and electrical properties. This paper is devoted to hybrid studies of the elastic mechanical anisotropy of phosphorene nanoribbons whose edges connect the terminals of devices such as bridges. Fundamental mechanical properties, including Young’s modulus, Poisson’s ratio, and density, were estimated from first-principles calculations for 1-layer, 3-layer, and...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublikacjaDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Numerical Analysis of Turbulent Flow over a Backward-facing Step in an Open Channel
PublikacjaComputational examinations of the flow field in an open channel having a single Backward--Facing Step (BFS) with a constant water depth of 1.5 m were performed. The effects of the expansion ratio, and the flow velocity along the reattachment length, were investigated by employing two different expansion ratios of 1.5 and 2, and eight various flow velocities of 0.5, 1, 2, 3, 4, 5, 7.5 and 10 m/sec in the Computational Fluid Dynamic...
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Numerical Analysis of Seismic Pounding between Adjacent Buildings Accounting for SSI
PublikacjaThe structural pounding caused by an earthquake may damage structures and lead to their collapse. This study is focused on the pounding between two adjacent asymmetric structures with different dynamic properties resting on the surface of an elastic half-space. An exploration of the relationship between the effects of the seismic analysis with the impact response to the torsional pounding between adjacent buildings under different...
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublikacjaGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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A Simplified SVPWM Technique for Five-leg Inverter with Dual Three-phase Output
PublikacjaThis article proposes a simplified space vector pulse-width modulation (SVPWM) technique five-leg inverter with dual three-phase output. An idea to fed the dual tree-phase machine by the multiphase voltage source inverters (VSIs) is not new. Dual- and multi-motor drive systems are widely used in the industry applications. The most popular fields are: electric vehicles (EVs) and traction systems. Moreover, the specific characteristic...
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Non-uniqueness of fracture parameter choice in simulations of concrete cracking at mesoscale level
PublikacjaIn the paper a non-uniqueness of fracture parameter choice in simulations of cracking process in plain concrete specimens at mesoscale level under monotonic static loading is analysed. The Finite Element Method is used, where cracks are defined in a discrete way using interface cohesive elements with nonlinear material law including softening. The concrete mesostructure (such as: cement matrix, air voids, aggregates, and Interfacial...
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A Tutorial on AGREEprep an Analytical Greenness Metric for Sample Preparation
PublikacjaSample preparation is a key step in the analytical procedure and a critical component for achieving analytical greenness. AGREEprep is the first metric intended for evaluating the environmental impact of sample preparation methods. The approach consists of ten steps of assessment that correspond to the ten principles of green sample preparation and uses a user-friendly open-source software to calculate and visualize the results....
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Tensile validation tests with failure criteria comparison for various GFRP laminates
PublikacjaThe paper studies the mechanical properties of glass fibre reinforced polymers (GFRP) with various types and orientation of reinforcement. Analyzed specimens manufactured in the infusion process are made of polymer vinyl ester resin reinforced with glass fibres. Several samples were examined containing different plies and various fibres orientation [0, 90] or [+45, –45]. To assess the mechanical parameters of laminates, a series...
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Optimization of Train Energy Cooperation Using Scheduled Service Time Reserve
PublikacjaThe main aim of the paper was to develop an innovative approach to the preliminary estimation possibility of train energy cooperation based on data from timetables, without traction calculations. The article points out the need to strive for sustainable and environmentally friendly transport. It was pointed out that rail transport using electric traction is one of the more ecological branches of transport. It also offers a number...
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Influence of addition of carbon nanotubes on rheological properties of selected liquid lubricants - a computer simulation study
PublikacjaThis work is motivated by the improvement of anti-friction properties of lubricants by addition of CNTs proved experimentally in literature. In particular, a methodology is developed to compute the shear viscosity of liquid lubricants (Propylene Glycol) based on Molecular Dynamics simulation. Non-Equilibrium molecular dynamics (NEMD) approach is used with a reactive force field ReaxFF implemented in LAMMPS. The simulations are...
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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function
PublikacjaAmphotericin B (AmB), one of the most powerful but also toxic drugs used to treat systemic mycoses, is believed to selectively permeabilize fungal cell membranes to ions in a sterol-dependent manner. Unfortunately, the structure of the biologically active AmB channels has long eluded researchers, obstructing the design of safer alternatives. Here, we investigate the structural and thermodynamic aspects of channel formation, stability,...
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Superconductivity in LiGa2Ir Heusler type compound with VEC = 16
PublikacjaPolycrystalline LiGa2Ir has been prepared by a solid state reaction method. A Rietveld refnement of powder x-ray difraction data confrms a previously reported Heusler-type crystal structure (space group Fm-3m, No. 225) with lattice parameter a= 6.0322(1) Å. The normal and superconducting state properties were studied by magnetic susceptibility, heat capacity, and electrical resistivity techniques. A bulk superconductivity with...
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Torque capacity of multidisc wet clutch with reference to friction occurrence on its spline connections
PublikacjaIn this article developed mathematical model that includes friction occurrence on spline connections is presented. The work also contains results of experimental research on torque capacity of multidisc wet clutch. These results are expressed as a function of contact pressure for different number of friction surfaces. Due to increased interest in research concerning multidisc wet clutches it is essential to determine impact of...
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Damage of a post-tensioned concrete bridge – Unwanted cracks of the girders
PublikacjaThe cracking of a post-tensioned T-beam superstructure, which was built using the incremental launching method, is analyzed in the paper. The problem is studied in detail, as specific damage was observed in the form of longitudinal cracks, especially in the mid-height zone of the girder at the interface of two assembly sections. The paper is a case study. A detailed inspection is done and non-destructive testing results of the...
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Uczenie maszynowe do samoorganizacji systemów rozproszonych w zastosowaniach gospodarczych
PublikacjaW pracy omówiono uczenie maszynowe do samoorganizacji systemów rozproszonych w zastosowaniach gospodarczych ze szczególnym uwzględnieniem sieci neuronowych do predykcji finansowych oraz szacowania ratingu przedsiębiorstw. Oprócz sieci neuronowych, istotną rolę w przygotowaniu i testowaniu informatycznych systemów finansowych może pełnić programowanie genetyczne. Z tego powodu omówiono uczenie maszynowe w aplikacjach konstruowanych...
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Wyznaczanie współczynnika przejmowania ciepła podczas wrzenia w przepływie dwutlenku węgla (Prediction of flow boling heat transfer coefficient for carbon dioxide in minichannels)
PublikacjaW pracy przedstawiono wyniki obliczeń uzyskane za pomocą własnego modelu półemirycznego dla wybranych danych eksperymentalnych dla wrzenia w przepływie dwutlenku węgla. Metoda obliczeniowa została zweryfikowana z danymi eksperymentalnymi Docoulombiera i innych (2011) oraz Mastrullo i innych (2009). Badania eksperymentalne dotyczą pełnego zakresu zmienności stopnia suchości oraz zakresu prędkości masowej G=200-1200 kg/m2s. rozwijany...
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Analysis of IMS/NGN Call Processing Performance Using Phase-Type Distributions Based on Experimental Histograms
PublikacjaThe paper describes our further research done with the proposed analytical and simulation traffic models of the Next Generation Network (NGN), which is standardized for delivering multimedia services with strict quality and includes elements of the IP Multimedia Subsystem (IMS). The aim of our models of a single IMS/NGN domain is to evaluate two standardized call processing performance parameters, which appropriate values are very...
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An Experimental and Numerical Analysis of Water Hammer Phenomenon in Slurries
PublikacjaThe analysis of slurry transportation in pressure pipelines is important both from practical and theoretical point of view. Due to the nature of the medium, the number of problems arising in the course of design, operation, measurements and mathematical modeling is much higher compared to the cases where the flowing liquid is homogeneous. The equations describing the flow are more complex, and higher number of the parameters is...
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Comparative analysis of thermodynamic cycles of selected nuclear ship power plants with high-temperature helium-cooled nuclear reactor
PublikacjaThis paper presents a comparative analysis of thermodynamic cycles of two ship power plant systems with a high-temperature helium- cooled nuclear reactor. The first of them is a gas system with recuperator , in which classical gas chamber is substituted for a HTGR reactor (High Temperature Gas-cooled Reactor) . The second of the considered cycles is a combined gas-steam system where working medium flux from gas turbine outlet...