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Wyniki wyszukiwania dla: qm/mm calculations
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Low-energy positron collisions with water: elastic and rotationally inelastic scattering
PublikacjaDifferential, integral and momentum transfer cross sections for the vibrationally elastic and rotationally inelastic scattering of positrons from water at low collision energy (E ≤ 10 eV) are reported. Several models within the R-matrix method are used to compute the body-fixed T-matrices, while the scattering calculations are performed within the fixed-nuclei approximation corrected with the standard Born-closure formula. These...
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Spectroscopic and cytotoxic characteristics of (p-cymene)Ru(II) complexes with bidentate coumarins and density functional theory comparison with selected Pd(II) complexes
PublikacjaThis paper presents the synthesis of two new (p-cymene)-ruthenium(II) complexes with the bidentate coumarin ligands. Both complexes were characterized by FTIR spectroscopy, 1H NMR, 13C NMR, MS, elemental analysis and DFT calculations. The X-ray structure of complex 3a was also solved. The cytotoxic properties of both complexes were examined on human leukemia NALM-6 and HL-60 cells and melanoma WM-115 cells. The complexes possess...
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Comparison of elastic and viscoelastic analysis of asphalt pavement at high temperature
PublikacjaThere are many various rheological models which are used for modeling of asphalt layers in flexible pavement structures. It can be expected that the use of various models may affect different results of mechanical pavement calculations and analysis. The paper presents comparison of the use of Burgers’ and Huet-Sayegh’s viscoelastic models and Hooke’s elastic model to calculate pavement deflections and strains at the bottom of asphalt...
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ARRAY OF MINIJETS – THERMAL AND HYDRAULIC PHENOMENA IN BOUNDARY LAYER
PublikacjaPresented work considers flow and thermal phenomena occurring in the system consisting of minijets array and heated with constant heat flux surface. Numerical analyses, based on the mass, momentum and energy conservation laws, were conducted. Focus was placed on the proper model construction, in which turbulence and boundary layer modelling was crucial. Calculations were done for various mass flow rates. The main calculations were...
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Proton affinity and proton transfer energy for selected organic molecules
PublikacjaThe Hartree-Fock method in 6-311G** molecular orbitals basis set has been applied to calculations of proton affinities and proton transfer reaction energies for water, methanol, acetaldehyde, ethanol, acetone, acetic acid, methyl acetate and ethyl acetate.
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Pomiary temperatury podczas gładzenia długich otworów
PublikacjaW artykule przedstawiono wyniki badań temperatury podczas gładzenia otworów w elementach stalowych. Badano otwory o średnicach 75H7 i 150H7 mm. Do analiz zastosowano metodę termowizyjną. Otrzymane wyniki badań pozwolą uzyskać wysoką dokładność wymiarową otworów w częściach metalowych, a także właściwie zaplanować miejsce i czas kontroli końcowej.
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Rury o wielkich średnicach
PublikacjaSpecyfika rurociągów o wielkich średnicach. Współczesne rozwiązania z tworzyw duroplastycznych i termoplastycznych. Problemy lekkiego rurociągu o DN2500 mm. Transport wodny w postaci tratwy jako rozwiązanie dla jednostkowego wyrobu (rury o długości 6 m) o kubaturze ok. 40 m3 i masie ok. 6 ton. Rozwiązanie norweskie
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Experimental and theoretical analysis of dryout in annular flow
PublikacjaW pracy opisano badania eksperymentalne kryzysu wrzenia typu dryout, przeprowadzone w pionowych rurkach o średnicy wewnętrznej 1.15 i 2.3 mm z wykorzystaniem dwóch czynników roboczych, tj. SES36 i R123. W oparciu o wyniki tych badań zaproponowano ogólną korelację na krytyczny strumień ciepła w minikanałach.
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EVALUATION OF EFFECTIVENESS OF WATERJET PROPULSOR FOR A SMALL UNDERWATER VEHICLE
PublikacjaT he goal of the project described is to replace the existing propulsion system of a small underwater vehicle with a solution less prone to mechanical damage and ensuring a lower risk of the entanglement of fibrous objects suspended in the body of water. Four typical marine screws are utilised in the current design of the vehicle. One possible solution of the problem is the application of waterjet propulsors located...
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Wybrane zagadnienia przepływowe turbiny gazowej pracującej w tłoczni gazu ziemnego.
PublikacjaW niniejszym artykule przedstawiono cieplno-przepływowe obliczenia turbiny gazowej, stanowiącej napęd sprężarki w tłoczni gazu ziemnego. Wartości parametrów wejściowych niezbędnych do przeprowadzenia obliczeń przyjęto na podstawie danych technicznych tłoczni zasilających polski odcinek gazociągu tranzytowego Jamał-Europa, w których pracują turbiny gazowe SGT-600 firmy Siemens, o mocy 25,3 MW.
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Comparative study of flow condensation in conventional and small diameter tubes
PublikacjaIn the paper a method developed earlier by the first author is applied to calculations of heat transfer coefficient for inside tube condensation. The method has been verified using experimental data from literature on several fluids in different microchannels and compared to three well established correlations.
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The analysis of tram tracks geometrical layout based on Mobile Satellite Measurements
PublikacjaIn this article, the results of the research in a field of which uses active global navigation satellite system (GNSS) geodetic networks for the inventory of geodetic geometric tram tracks are presented. The applied measurement technique has been adapted for the designing of the geometric layout of tram tracks. Several configurations of receivers and settings of an active GNSS networks with the objective to increase the accuracy...
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Badania eksperymentalne strefy przypodporowej żelbetowych belek częściowo sprężonych
PublikacjaThis project refers to the study the shear zone, under full and partial prestressing in comparison to beams with passive reinforcement.For comparison, variable parameters have been determined:- a/d (from 1,5 to 3,5) - it's shear span to effective depth of the beam . Assuming constant geometrical quantities, "a" is variable.- 26 beams had no vertical shear reinforcement, and the other 26 had closed stirrups.- prestressing intensity...
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Stanowisko laboratoryjne do badania mechanizmów odkształcalnych o kinematyce równoległej
PublikacjaW pracy przedstawiono projekt stanowiska laboratoryjnego służącego do badania właściwości kinematycznych mechanizmów odkształcalnych o kinematyce równoległej. Omówiono wymagania, jakie powinno spełniać stanowisko laboratoryjne, aby przeprowadzić analizę odkształcalnego przegubu o rozmiarach od 2.5 mm do 15 mm średnicy, posiadającego trzy sterowalne stopnie swobody. Zaprezentowano unikatowe systemy pomiarowe sił, umożliwiające pomiary...
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Actual and reference evapotranspiration for a natural, temperate zone fen wetland – Upper Biebrza case study
PublikacjaEvapotranspiration is the key and predominant component of the water balance in wetlands. Direct evapotranspiration measurements are challenging in wetlands due to their remoteness and high surface water level. This article describes the actual (ETa and reference evapotranspiration (ET0) from a cultivated wet meadow located in the Biebrza National Park – the largest national park in north-east Poland, Central Europe. The data were...
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Analysis of surface roughness of chemically impregnated Scots pine processed using frame-sawing machine
PublikacjaThe objective of this work was to evaluate the effect of the impregnation process of pine wood (Pinus sylvestris L.) on roughness parameters of the surface processed on a frame sawing. The samples weredried and impregnated using a commercial procedure by a local company. The touch method withthe use of measuring stylus (pin) was employed to determine of surface roughness of the samplesconsidering parameters, namely, arithmetical...
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A novel method for drop in drop edible oils encapsulation with chitosan using a coaxial technique
PublikacjaThe presented work concerns a novel one step method for oil encapsulation. In this coaxial system the oil constitutes the core of the capsule, while the chitosan solution is the polymer shell surrounding the core to provide separation of the core from the external environment. The paper contains a diagram of the encapsulation equipment and explains the principle of its operation. The experimental results showed the impact of the...
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Influence of the electrosynthesis conditions on the spontaneous release of anti-inflammatory salicylate during degradation of polypyrrole coated iron for biodegradable cardiovascular stent
PublikacjaIn this work, the spontaneous release of anti-inflammatory salicylate from polypyrrole (PPy) coated iron has been studied during degradation of the material in phosphate buffer saline at 37 C. The sodium salicylate was incorporated into PPy in a one-step electropolymerization process. The influence of the synthesis conditions such as sodium salicylate concentration, pyrrole concentration and deposition charge on drug release profile...
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Structure and hyperfine interactions in Bi1−xNdxFeO3 solid solutions prepared by solid-state sintering
PublikacjaThe series of polycrystalline ceramic powders, Bi1xNdxFeO3 (x = 0.11) was successfully synthesized by mixed oxide method followed by pressureless sintering. X-ray diffraction and Mössbauer spectroscopy were used as complementary methods to study structure and hyperfine interactions of the samples. It was found that with an increase of Nd content, within the range of x = 0.20.3 a structural phase transition from rhombohedral to...
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Influence of Laser Treatment on Microstructure of Surface Layer of the Ti-6Al-4V Alloy
PublikacjaPrzedstawiono mikrostrukturę powierzchni, przekroju i przełomu warstwy wierzchniej stopu Ti-6Al-4V uzyskanej po nadtapianiu laserem w różnym środowisku. Stwierdzono wzrost mikrotwardości stopu w warstwie nadtopionej, rozdrobnienie ziarna, a także tworzenie azotków tytanu i mikropęknięć skutkiem obecności znacznych naprężeń własnych. Grubość wytworzonych warstw osiągała wartość 1,5 mm.
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Monitorowanie temperatury podczas gładzenia długich otworów
PublikacjaW rozdziale przedstawiono wyniki badań temperatury podczas gładzenia otworów w elementach stalowych. Badano otwory o średnicach 75H7, 75H10 i 150H7 mm. Do analiz zastosowano metodę termowizyjną. Otrzymane wyniki badań pozwolą uzyskać wysoką dokładność wymiarową otworów w częściach metalowych, a także właściwie zaplanować miejsce i czas kontroli końcowej.
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Zastosowanie narzędzi ze spoiwem galwanicznym w mikroszlifowaniu powierzchni płaskich
PublikacjaW pracy przedstawiono wyniki z badań mikroszlifowania powierzchni płaskich w zmodyfikowanym układzie docierarki jednotarczowej z zastosowaniem narzędzi ze spoiwem galwanicznym. Czynną powierzchnię narzędzia pokryto ziarnami diamentowymi D64 i D107 oraz borazonowymi B64 i B107. Badaniom poddane zostały przedmioty wykonane z ceramiki technicznej o średnicy 34 mm.
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Pool boiling of water-Cu nanofluid on porous coated tube
PublikacjaPrzedstawiono wyniki pomiarów współczynnika przejmowania ciepła podczas wrzenia nanocieczy woda-Cu na poziomej rurce pokrytej aluminiową powłoka porowatą o grubości 0.15 mm i porowatości ok. 40%. Koncentracja nanocząstek wynosiła 0.01%, 0.1% oraz 1%. Badania wykonano dla trzech wartości ciśnienia wrzenia: 200 kPa, 100 kPa oraz 10 kPa.
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Running performance of an aerodynamic journal bearing with squeeze film effect
PublikacjaResults of theoretical and experimental studies concerning the performance of an aerodynamic journal bearing of which running is assisted by squeeze film ultrasonic levitation (SFUL) are presented in this paper. The SFUL mechanism not only can separate journal from the bearing at the start and stop phases of operation but also can significantly contribute to the dynamic stability of the bearing when it runs at speed. Computer calculations...
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Crystal structure and electronic structure of CePt2In7
PublikacjaWe report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt–In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of...
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The point estimate method in a reticulated shell reliability analysis
PublikacjaThe objective of this paper is to present an application of the point estimate method (PEM) that can determine the probabilistic moments for engineering structures. The method is reasonably robust and adequately accurate for a wide range of practical problems. It is a special case of numerical quadrature based on orthogonal polynomials. The main advantage of this method is that, unlike FORM or SORM, it is not necessary to carry...
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Comparative study of flow condensation in conventional and small diameter tubes
PublikacjaFlow boiling and flow condensation are often regarded as two opposite or symmetrical phenomena, however their description with a single correlation has yet to be suggested. In the case of flow boiling in minichannels there is mostly encountered the annular flow structure, where the bubble generation is not present. Similar picture holds for the case of inside tube condensation, where annular flow structure predominates. In such...
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Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublikacjaWe present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments...
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Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization
PublikacjaWith the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature...
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Microstructure and mechanical properties of laser surface-treated Ti13nb13zr alloy with MWCNTs coatings
PublikacjaLaser surface modification of titanium alloys is one of the main methods of improving the properties of titanium alloys used in implantology. This study investigates the microstructural morphology of a laser-modified surface layer on a Ti13Nb13Zr alloy with and without a carbon nanotube coating deposited by electrophoretic deposition. Laser modification was performed for samples with and without carbon nanotube coating for two...
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Characterization of two aminotransferases from Candida albicans
PublikacjaAminoadipate aminotransferase (AmAA) is an enzyme of α-aminoadipate pathway (AAP) for l-lysine biosynthesis. AmAA may also participated in biosynthesis or degradation of aromatic amino acids and in d-tryptophan based pigment production. The AAP is unique for fungal microorganisms. Enzymes involved in this pathway have specific structures and properties. These features can be used as potential molecular markers. Enzymes catalyzing...
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The calculation long-term physical field created by water flow around the ship
PublikacjaThe 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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Nagniatanie narzędziami ceramicznymi z dociskiem hydrostatycznym
PublikacjaW rozdziale przedstawiono ogólną charakterystykę odmiany nagniatania hydrostatycznego kulką ceramiczną. Ponadto zaprezentowano wyniki badań nagniatania wałków ze stali C45 o twardości w zakresie 23-56 HRC. Do nagniatania zastosowano tokarkę CNC oraz specjalne narzędzie z kulką ceramiczną fi 6 mm. Badano wpływ parametrów technologicznych obróbki nagniataniem na chropowatość powierzchni.
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Analiza zanieczyszczeń środowiska w procesie przecinania ręcznego ściernicami elektrokorundowymi.
PublikacjaW referacie przedstawiono rodzaje i wartości zanieczyszczeń środowiska naturalnego pyłem, dymem i hałasem powstające podczas przecinania stali St3Sb ściernicami o srednicy 230 mm. Zagrożenia środowiska naturalnego zostały wyznaczone w oparciu o badania doświadczalne dla różnych asortymentów ściernic, których wytwórcami było 5 firm europejskich o znaczącym udziale na rynku polskim.
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Analysis of a micro electro-mechanical platform for laparoscopic surgery
PublikacjaNiniejsza praca ma na celu określenie możliwości zastosowania odkształcalnych urządzeń o kinematyce równoległej w mikro robotycznych przegubach dla igło-laparoskopii. Operacje chirurgiczne przeprowadzane z użyciem narzędzi laparoskopowych o zmniejszonej średnicy nazywane są igłoskopią (z ang. needlescopy). Narzędzia te pozwalają na przeprowadzanie precyzyjnych operacji na stosunkowo niewielkim obszarze i z zaletami mało inwazyjnych...
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Comparative analysis of the theoretical models of ideal propulsor, ideal fluid brake, ideal screw propeller and ideal axial wind turbine
PublikacjaThe article presents a detailed discussion of four different fluid dynamics devices.These devices are presented with all relevant mathematical formulae regarding the forces, the power and the efficiency. It is demonstrated that application of the Betz theorem to axial wind turbines is not correct and it underestimates the maximujm achievable efficiency. This conclusion is supported by numerical calculations.
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Application of quartz crystal microbalance and dynamic impedance spectroscopy to the study of copper corrosion inhibitors
PublikacjaThe study investigates the application of Dynamic Electrochemical Impedance Spectroscopy (DEIS) and Electrochemical Quartz Crystal Microbalance (EQCM) techniques to examine the corrosion inhibition of copper by Benzotriazole and Sodium Folate in a 0.1 M NaCl solution. DEIS, an advanced version of Electrochemical Impedance Spectroscopy (EIS), allows for real-time monitoring of non-stationary electrochemical systems,...
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Correlation between partial inhibition of hydrogen evolution using thiourea and catalytic activity of AB5-type hydrogen storage alloy towards borohydride electrooxidation
PublikacjaDirect borohydride fuel cells (DBFCs) are devices which directly convert the chemical energy stored in the borohydride ion and oxidant into electrical energy as a result of redox reactions. Unfortunately, a significant amount of fuel is lost as a result of the undesirable hydrolysis reaction. The selection of an efficient borohydride hydrolysis inhibitor requires detailed knowledge regarding the interaction mechanism between the...
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Chip suction system in circular sawing machine: empirical research and computational fluid dynamics numerical simulations
PublikacjaThe experimental analysis of the wood chip removing system during its redesigning in the existing sliding table circular saw and computational fluid dynamic (CFD) numerical simulations of the air flow process is presented in the paper. The attention was focused on the extraction hood and the bottom shelter of the actual existing system. The main aim was to perform experimental research on the pressure distribution inside the...
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Size effect at aggregate level in microCT scans and DEM simulation – Splitting tensile test of concrete
PublikacjaThe paper describes an experimental and numerical study of size effect on concrete cylindrical specimens in splitting tensile test. Own experimental campaign was performed on specimens with 5 various diameters from D = 74, 105, 150, 192 and 250 mm with hardboard loading strips (distributed load according to standard methods) scaled proportionally to the specimen diameter. The crack opening-control system was applied to obtain the...
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Actual field corrosion rate of offshore structures in the Baltic Sea along depth profile from water surface to sea bed
PublikacjaThe paper presents the results of field electrochemical investigations on the corrosion rate of carbon steel in seawater of the Baltic Sea at the location of the Baltic Beta production rig. The measurements were conducted throughout the year in seawater at different depths from the sea surface to the sea bed (about 75 m). The results revealed corrosion aggressiveness of the seawater along the entire depth profile. There was...
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Impact of Climate Change on Groundwater Resources in a Young Glacial Multi-Aquifer System
PublikacjaThe aim of this study was to evaluate the trends of climate change on the Kashubian Lake District and to determine the impact of expected trends on groundwater resources. The analysis of trends in temperature and precipitation was conducted for the six-decade history of meteorological measurements at the weather station in Koscierzyna. The analysis shows the trend of temperature increase of +0.0182ºC/year. The highest increase...
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A Broadband Circularly Polarized Wide-Slot Antenna with a Miniaturized Footprint
PublikacjaThis letter presents a novel and simple feeding technique for exciting orthogonal components in a wide-slot antenna. In this technique, a rectangular bracket-shape parasitic strip is placed at the open end of the straight microstrip line to excite the fundamental horizontal and vertical components of the circular polarization (CP). The proposed technique—when employed in conjunction with the asymmetrical geometry of coplanar waveguide...
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A novel dual-band rectifier circuit with enhanced bandwidth for RF energy harvesting applications
PublikacjaIn recent years, a rapid development of low-power sensor networks, enabling machine-to-machine communication in applications such as environmental monitoring, has been observed. Contemporary sensors are normally supplied by an external power source, typically in a form of a battery, which limits their lifespan and increases the maintenance costs. This problem can be addressed by harvesting and converting ambient RF energy into...
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Excavation induced cast iron pipeline failure – a numerical study
PublikacjaNumerical study on impact of an unsecured excavation on an underground pipeline. Analysis focused on investigation of pipeline displacement generated by soil movement caused by excavation and heavy traffic. Numerical calculations and soil parameter sensitivity analysis based on Finite Element Method. Some comparisons of results with real-life failure cases.
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Grinding of cemented carbides with planetary kinematics
PublikacjaW pracy przeprowadzono wyniki badań szlifowania z wykorzystaniem nowoczesnej szlifierki planetarnej DLM 505 HS. Zastosowano jednolite narzędzie wykonane z ziarna diamentowego D107. W artykule wyprowadzono podstawowe równania ruchu w układzie planetarnym. Przedstawiono również wartości parametrów chropowatości, ubytku materiałowego i płasko-równoległości po szlifowaniu przedmiotów wykonanych z węglików spiekanych - HF10, D10x8 mm.
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Pool boiling of water-Al2O3 nanofliud on horizontal porous coated tube
PublikacjaPrzedstawiono wyniki badań przejmowania ciepła podczas wrzenia w dużej objętości nanocieczy woda-Al2O3 na poziomej rurce z aluminiową powłoką porowatą o grubości 0.15 mm i porowatości 40%. Koncentracja nanocząstek wnosiła 0.01%, 0.1% oraz 1%. Niezależnie od koncentracji współczynnik przejmowania ciepła przy wrzeniu nanocieczy był niższy niż przy wrzeniu wody destylowanej.
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Application of the laser diode with central wavelength 975 nm for the therapy of neurofibroma and hemangiomas
PublikacjaThis paper presents newly developed dermatological laser (with central wavelength 975 nm) for application in therapies requiring deep penetration of tissue, e.g. cutaneous (dermal) neurofibroma (Recklinghausen disease) and hemangiomas. This laser can work either in pulse or continues wave mode. Laser radiation is transmitted toward the application region by optical fiber with a diameter of 0.6 mm. The compact design of the laser...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublikacjaWe 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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Contribution of dynamic vehicle loads to pavement failure
PublikacjaPavement surfaces are not ideally even, which causes dynamic loads of vehicle axles. Distribution of dynamic loads of a given axle is similar to normal distribution and can be described by static load and dynamic load coefficient. The dynamic load coefficient depends on road profile, vehicle speed, properties of suspensions and static load of axle. While for a given road section road profile remains constant, vehicle speed and...