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Search results for: ADME/TOX CALCULATIONS
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Prospects of Decreasing Power Losses in a Hydrostatic Thrust Bearing
PublicationIn numerous machines, axial load is carried by tilting pad thrust bearings known since the beginning of 20th century. These bearings are commonly bath lubricated, which is simple, does not require any additional pumps, and, due to this, such systems are highly reliable. In a contemporary technology, however, minimization of friction losses became an important goal of machinery improvement. Calculations based on elementary rules...
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FE analysis of a coupled energetic-statistical size effect in plain concrete beams with varying material properties.
PublicationThe numerical FE investigations of a coupled energetic-statistical size effect in unnotched concrete beams of similar geometry under quasi-static three point bending were performed within elasto-plasticity with non-local softening. The stochastic FE analyses were carried out with three different beam sizes. Deterministic calculations were performed with the uniform distribution of a uniaxial tensile strength. In statistical calculations...
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Floating treatment wetland with Equisetum hyemale - performance in nutrients and potentially toxic elements removal
Open Research DataThis data set contains the results of a microcosm experiment with floating treatment wetlands (FTW) conducted under artificial conditions. The goal of this experiment was to determine the effect of stress factors (Pb, As, increased salinity) on the nutrient uptake capacity of Equisetum hyemale in FTW. The ability of E.hyemale to uptake Pb and As was...
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Ring thruster - a preliminary optimisation study
PublicationThe ring thruster is a new type of propeller, for which there is no experimental data to verify analytical design calculations. A significant feature of the ring thruster is the absence of a shaft. Propeller blades are mounted to the ring rotating inside the housing, which has the shape of a nozzle. For this reason the ring thruster is closest, with respect to both the construction and principle of operation, to the Kort nozzle...
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CFD analysis of fluid flow through the labyrinth seal
PublicationSteam and gas turbines are some of the fundamental means of power generation. The energy efficiency of the turbines, however, is not satisfactory. Ever since the start-up of the first turbine in the world, engineers have been striving for their increased efficiency. Multiple solutions to the problem of steam loss in an operating turbine are available. The use of seals is one of them. Empirical methods or numerical calculations...
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Analysis of EN 1993-1-6 guidelines about determining amplitudes of equivalent imperfections of steel cylindrical shells subjected to uniform external pressure
PublicationCivil engineering structures should be designed with reference to relevant standards. One of them is a Eurocode 3 standard EN 1993-1-6:2007: Design of steel structures Part 1-6: Strength and Stability of Shell Structures. According to this standard, the value of buckling load can be determined using different approaches: classical hand calculations (stress design) and geometrical and material non-linear analysis of an imperfect...
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Impact of Climate Change on a Runoff Formation in Seaside Catchment Area on the Example of the Babica River Catchment
PublicationThe paper presents the impact of taking into account climate change in the perspective of 2050 on the results of hydrological calculations of characteristic flows in the hydrographically diverse seaside catchment area on the example of the Babica river catchment. A mathematical model of the Babica river catchment was made in the HEC-HMS program. The SCS method was used. The outflow from the basin was analysed for waters with...
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Design of Structure of Tension Leg Platform for 6 MW Offshore Wind Turbine Based On Fem Analysis
PublicationThe article presents the calculation and design stages of the TLP platform serving as a supporting construction of a 6 MW offshore wind turbine. This platform is designed to anchor at sea at a depth of 60 m. The authors presented the method of parameterization and optimization of the hull geometry. For the two selected geometry variants, the load and motion calculations of the platform subjected to wind, wave and current under...
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Accuracy Investigations of Turbine Blading Neural Models Applied to Thermal and Flow Diagnostics
PublicationPossibility of replacing computional fluid dynamics simulations by a neural model for fluid flow and thermal diagnostics of steam turbines is investigated. Results of calculations of velocity magnitude of steam for 3D model of the stator of steam turbine is presented.
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NUMERICAL SIMULATIONS OF GAP FLOW ABOVE ROTATING DISK
PublicationA rotating disk can be considered a basic configuration for the investigati ons of the impact of various conditions on the flow through the clearance between the s hrouded turbine blade and the casing. Numerical calculations using Fine/Turbo Numeca were conducted to examine the influence of the rotational velocity and the pressure differ ence across the disk on the flow conditions, especially the mass flow through the clearance....
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HYDROSTATIC THRUST BEARING WITH REDUCED POWER LOSSES
PublicationIn many cases in rotating machinery, axial load is carried by tilting pad thrust bearings which have been developed since the beginning of 20th century. For high reliability and simplicity, most commonly the bearings are bath lubricated. In the times of sustainable development, however, minimization of friction losses becomes an important criterion for machinery assessment, and a strategic goal of their development. Performed calculations,...
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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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Variable-temperature X-ray diffraction study of structural parameters of NH---S hydrogen bonds in triethylammonium and pyridinium silanethiolates
PublicationHydrogen 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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Elastic scattering of electrons from chloroform
PublicationWe present experimental and theoretical cross sections for elastic electron scattering from CHCl3. This is an important target because of its relevance to environmental chemistry and the plasma etching industry as a source of chlorine radicals. The experimental results were obtained at incident electron energies ranging from 0.5 to 800 eV in the 10deg-130deg scattering angle range. Theoretically, the scattering cross sections in...
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Impact of Urbanization on Stormwater Runoff from a Small Urban Catchment: Gdańsk Małomiejska Basin Case Study
PublicationThis paper deals with the impact of different forms of urbanization on the basin outflow. The influence of changes in land cover/use, drainage system development, reservoirs, and alternative ways of stormwater management (green roofs, permeable pavements) on basin runoff was presented in the case of a small urban basin in Gdańsk (Poland. Seven variants of area development (in the period of 2000-2012) – three historical and four...
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Neural network simulator's application to reference performance determination of turbine blading in the heat-flow diagnostics.
PublicationIn the paper, the possibility of application of artificial neural networks to perform the fluid flow calculations through both damaged and undamaged turbine blading was investigated. Preliminary results are presented and show the potentiality of further development of the method for the purpose of heat-flow diagnostics.
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OBTAINING FLUID FLOW PATTERN FOR TURBINE STAGE WITH NEURAL MODEL.
PublicationIn the paper possibility of applying neural model to obtaining patterns of proper operation for fluid flow in turbine stage for fluid-flow diagnostics is discussed. Main differences between Computational Fluid Dynamics (CFD) solvers and neural model is given, also limitations and advantages of both are considered. Time of calculations of both methods was given, also possibilities of shortening that time with preserving the accuracy...
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Hybrid energy storage forelectric multiple units to operate at the partially electrified line Gdynia -Hel
PublicationThe article presents calculations enabling the selection of an on-board energy storage device to replace diesel-powered trains with modern storage multiple units on the example railway line Gdynia Główna -Hel. The pioneering and currently used storage electric multiple units, mainly in Europe, were presented. The condensed results of the inventory of the line in question, including the technical condition...
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DESIGN AND THEORETICAL ANALYSIS OF A PROTOTYPE TILTING-PAD RADIAL BEARING WITH ADJUSTABLE CLEARANCE
PublicationThe article introduces a design and analysis results of a prototype ORC (organic Rankine cycle) turbo generator rotor assembly of 300kW power, supported by tilting-pad bearings of original design. The calculations were performed for a prototype turbo generator rotor. The shaft of this machine is supported with two radial bearings, lubricated with an unusual lubricant – a low-boiling-point agent. The main objective of the presented...
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Adaptation of the arbitrary Lagrange–Euler approach to fluid–solid interaction on an example of high velocity flow over thin platelet
PublicationThe aim of this study is to analyse the behaviour of a thin plate with air flow velocities of 0.3–0.9 Ma. Data from the experiment and numerical tools were used for the analysis. For fluid–solid interaction calculations, the arbitrary Lagrange–Euler approach was used. The results of the measurements are twofold. The first one is the measurement of the flow before and after vibrating plate, i.e. pure flow plate, and the second consists...
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Interaction Between Storm Water Conduit Flow and Overland Flow for Numerical Modelling of Urban Area Inundation
PublicationNowadays we can observe increasing frequency of inundations in cities. This makes accurate predicting of inundations more important than ever. Numerical modeling of this issue requires complex approach with simultaneous calculations of pipe flow and surface flow. In this paper, after a short review of known methods used for solving pipe and surface flow, we will try to answer the question if presented methods would be sufficiently...
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ISSUES OF ECONOMIC ANALYSIS OF ELECTRIC ENERGY GENERATION IN A FLOATING POWER PLANT
PublicationThis article presents basic dependences for conducting a technical and economic analysis related with investment projects. It describes a combined system of a compression ignition engine and a steam turbine, whose aim, when placed on a floating platform, is to generate electric energy in the so-called distributed generation system. Such a system involves a reciprocating internal combustion engine and a connected steam turbine system...
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Application of microturbines in CHP systems with reciprocating engines
PublicationThe analysis was carried out for Combined Heat and Power generation systems with micro-turbines power plants working on heat rejected from the reciprocating engine. The calculations were performed for GE Jerbacher engines of J320 GS- C05, J320 GS- C25 and J416 GS- B05 types. We considered different working media (both wet and dry fluids): water, ammonia, ethanol, methanol, methylacetylene (propyne), dimethyloether, sulphur dioxide,...
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Noncentrosymmetric superconductor with a bulk three-dimensional Dirac cone gapped by strong spin-orbit coupling
PublicationThe layered, noncentrosymmetric heavy element PbTaSe2 is found to be superconducting. We report its electronic properties accompanied by electronic-structure calculations. Specific heat, electrical resistivity, and magnetic-susceptibility measurements indicate that PbTaSe2 is a moderately coupled, type-IIBCSsuperconductor (Tc = 3.72 K, Ginzburg–Landau parameter κ = 17) with an electron-phonon coupling constant of λep = 0.74. Electronic-structure...
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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
PublicationThis 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
PublicationThere 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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Low-energy positron collisions with water: elastic and rotationally inelastic scattering
PublicationDifferential, 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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ARRAY OF MINIJETS – THERMAL AND HYDRAULIC PHENOMENA IN BOUNDARY LAYER
PublicationPresented 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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Dynamic Positioning Capability Assessment for Ship Design Purposes
PublicationThe article focuses on solving a problem of optimal thrust distribution over the actuators in a ship Dynamic Positioning, according to DNV-ST-0111 standard, Level 1. The classic Quadratic Programming approach is combined with the numerical solusion used to handle the propeller with the rudder constraints in the optimization task and the influence between thrusters and skeg. It is presented as an efficient method of minimizing the...
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Proton affinity and proton transfer energy for selected organic molecules
PublicationThe 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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Wybrane zagadnienia przepływowe turbiny gazowej pracującej w tłoczni gazu ziemnego.
PublicationW 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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EVALUATION OF EFFECTIVENESS OF WATERJET PROPULSOR FOR A SMALL UNDERWATER VEHICLE
PublicationT 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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Electrical characteristics simulation of top-gated graphene field-effect transistor (GFET) with 10 μm x 10 μm graphene channel
Open Research DataThe presented data set is part of the research on graphene field-effect transistor (GFET) modelling. The calculations were performed with the use of GFET Tool program (https://nanohub.org/resources/gfettool DOI: 10.4231/D3QF8JK5T), which enabled simulation of the drain current (Id) vs. drain voltage (Vd) characteristics for different gate voltages (Vg)...
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Electrical characteristics simulation of top-gated graphene field-effect transistor (GFET) with 10 μm x 3 μm graphene channel
Open Research DataThe presented data set is part of the research on graphene field-effect transistor (GFET) modelling. The calculations were performed with the use of GFET Tool program (https://nanohub.org/resources/gfettool DOI: 10.4231/D3QF8JK5T), which enabled simulation of the drain current (Id) vs. drain voltage (Vd) characteristics for different gate voltages (Vg)...
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Comparative study of flow condensation in conventional and small diameter tubes
PublicationIn 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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Indole-Acrylonitrile Derivatives as Potential Antitumor and Antimicrobial Agents—Synthesis, In Vitro and In Silico Studies
PublicationA series of 2-(1H-indol-2-yl)-3-acrylonitrile derivatives, 2a–x, 3, 4a–b, 5a–d, 6a–b, and 7, were synthesized as potential antitumor and antimicrobial agents. The structures of the prepared compounds were evaluated based on elemental analysis, IR, 1H- and 13NMR, as well as MS spectra. X-ray crystal analysis of the representative 2-(1H-indol-2-yl)-3-acrylonitrile 2l showed that the acrylonitrile double bond was Z-configured. All...
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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
PublicationWe 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
PublicationWith 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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Comparative study of flow condensation in conventional and small diameter tubes
PublicationFlow 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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The point estimate method in a reticulated shell reliability analysis
PublicationThe 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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Running performance of an aerodynamic journal bearing with squeeze film effect
PublicationResults 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
PublicationWe 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 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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Tropospheric delays derived from GNSS observations during the derecho event in Poland of 11th August 2017
Open Research DataPropagation of global navigation satellite systems (GNSS) radio signals is disturbed by the current state of the Earth's atmosphere. For this reason, advances processing of GNSS signals can be used for investigation of the atmospheric condition. In case of troposphere, the GNSS signals allow for obtain information of tropospheric delay, which is mainly...
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Comparative analysis of the theoretical models of ideal propulsor, ideal fluid brake, ideal screw propeller and ideal axial wind turbine
PublicationThe 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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Excavation induced cast iron pipeline failure – a numerical study
PublicationNumerical 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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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublicationThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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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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Contribution of dynamic vehicle loads to pavement failure
PublicationPavement 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...
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Positron Scattering and Annihilation in Organic Molecules
PublicationIn this paper, we address the problem of connecting positron lifetimes in liquids with collision cross sections in gases. We present the analyses of annihilation lifetime spectra of positrons in the liquid benzene, c-hexane, n-hexane, methanol and ethanol and calculations of scattering cross sections of positrons with benzene and c-hexane in the gas phase.
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Analiza odcinków generujących straty czasu w transporcie tramwajowym
PublicationW czasie analiz i studiów przedwykonawczych dotyczących budowy nowych i modernizacji istniejących tras tramwajowych, bardzo często zakładane są nierealne czasy przejazdów, które weryfikuje się już po oddaniu linii do eksploatacji i przeprowadzeniu badań obserwacyjnych. Problematyczne wydaje się określenie, przed zakończeniem inwestycji, rzeczywistej prędkości jazdy, jak również strat czasu powstających w miejscach potencjalnych...
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Modeling process of planning finished product sales volumes at industrial enterprises in modern economic conditions
PublicationThis article presents improving the existing system of planning finished products sales volumes. The influencing factors of the sales volumes in modern economic conditions have been determined: falling world oil prices, the reduction of pipe consumption in the domestic market, the global pandemic. The algorithm of planning finished products sales volumes has been constructed. Calculations based on the Holt forecasting method has...
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Low-energy positron scattering from gas-phase benzene
PublicationIn this paper we are presenting calculations of the elastic cross section of positrons with gas-phase benzene for the energy range from 0.25 eV to 9.0 eV. The calculations are done with the molecular R-matrix method for positron-scattering from poly-atomic molecules using a scaling factor to scale the electron-positron interaction. The scaling factor influences the position of the poles of the R-matrix. We adjust the scaling factor...
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Analysis of ring cracks in ceramic rolling elements using the boundary element method
PublicationCeramic materials have been increasingly used in bearing technology for over a dozen years. This is due to the characteristic properties of ceramic materials such as: high hardness, corrosion resistance, the possibility of use in aggressive chemical environments, as well as due to the lower specific weight compared to steel materials. However, the use of ceramic materials is connected with many limitations. The main disadvantages...
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Analysis of hydrodynamic pressure fields of motorboats and pontoons in shallow water
PublicationThe article presents the results of calculations of the pressure fields generated by a motorboat at the bottom of a shallow sea. Calculations were made using the boundary elements method (BEM), arranged on the surface of the boat and the bottom of the sea. This method is described in [3], and applied on a free surface linearized boundary condition. Results for four different lengths of motorboats, from 2.85 m to 9.5 m, sea depth...
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Thermal and hydraulic phenomena in boundary layer of minijets impingement on curved surfaces
PublicationPresented work considers flow and thermal phenomena occurring during the single minijet impingement on curved surfaces, heated with a constant heat flux, as well as the array of minijets. Numerical analyses, based on the mass, momentum and energy conservation laws, were conducted, regarding single phase and two-phase simulations. Focus was placed on the proper model construction, in which turbulence and boundary layer modeling...
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Quantitative Analysis of Biofilm Formed on Vascular Prostheses by Staphylococcus Epidermidis with Different ica and aap Genetic Status
PublicationOBJECTIVES: This study aims to examine biofilm formed on vascular prostheses by Staphylococcus epidermidis with different ica and aap genetic status, and to evaluate the effect of antibiotic-modified prostheses on bacterial colonization. METHODS: Biofilm formation was determined using fluorescence microscopy imaging. Quantitative analysis was conducted using the biofilm coverage ratio (BCR) calculations. RESULTS: Our investigations...
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Magnetic and capacitive couplings influence on power and energy measurement in double circuit high voltage overhead transmission line
PublicationThe paper discusses influence of magnetic and capacitive couplings on power and energy measurement in case of double circuit high voltage overhead transmission line. There are presented and discussed various factors influencing the power flow among the line‟s circuits. Mathematical model based calculations results are compared to the real transmission line measurements.
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CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublicationA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
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Influence of the thermal modernization of window on transmission heat losses
PublicationThe article presents the results of calculations of the heat transfer coefficient for the state before and after renovation for the historic windows. The aim of the analysis was to obtain the values of thermal insulation parameters demanded by the regulations, while not losing the historical value of the window. The described example of the renovation of the existing window consisted in installing an additional window panel from...
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Analysis of magnetic field inside thin-layer ferromagnetic objects
PublicationResults of the numerical analysis of the magnetic field inside an infinitely long, thin-layer ferromagnetic pipe with and without a barrier were presented in this paper. Two wires with current symmetrically placed on two sides of the pipe are the sources of magnetic field. Numerical calculations for the quasi-steady state for chosen frequency band were carried out in the Flux 2D.
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Applying of thin plate boundary condition in analysis of ship’s magnetic field
PublicationThis paper presents computer simulations of ship’s magnetic signatures using a new thin plate boundary condition implemented in the Opera-3d 18R2 program. The paper aims to check the magnetic signatures’ numerical calculations precision of objects using the thin plate boundary conditions and analysis of the magnetic signature of ship with a degaussing system and with and without inner devices.
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublicationThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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Numerical modelling of the mesofracture process of sintered 316L steel under tension using microtomography
PublicationThis paper concerns numerical modelling of the deformation process, taking into account the local fracture of porous 316L sinters at the mesoscopic scale using the finite element method. Calculations are performed with the use of geometrical models, to map the realistic shape of the porous mesostructure of the material, obtained by means of computed microtomography. The microtomographic device has limited and insufficient measurement...
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Axial capacity of steel built-up battened columns
PublicationThis paper deals with the numerical investigation aimed to study the axial capacity of pin-ended steel built-up columns. Three methods of calculating forces in chords and batten, taking into account the material and geometric imperfections specified in the Eurocode 3 are considered. The aim of this study was to compare different methods allowing the calculation of the column load capacity and determine a simpler and faster method...
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Pt-rich intermetallic APt8P2 (A = Ca and La)
PublicationThe combination of experimental and theoretical investigation of two new Pt-rich intermetallic compounds: APt8P2 (A = Ca and La) is presented, including solid-state synthesis, crystal structure determination, physical properties characterization and chemical bonding analysis. APt8P2 was obtained through the high-temperature pellet synthesis. According to both single crystal and powder X-ray diffraction results, APt8P2 crystallize...
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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 facile method for Tauc exponent and corresponding electronic transitions determination in semiconductors directly from UV–Vis spectroscopy data
PublicationIn this work, a facile method allowing for estimation of the exponent in the Tauc equation directly from the UV–vis spectra is presented. It is based on the Taylor expansion of the logarithmic version of the Tauc equation. The Tauc exponent is calculated from the tangent slope of the absorption data. Knowledge of this coefficient provides information about the optical transition types and is used as an input for the calculations...
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An application of multi-agent system for ship’s power systems design
PublicationDesign process of transport ship power system consists of structure (topology) and component elements selection. Compliance with the requirements for static components does not guarantee optimal dynamic characteristics of entire power system. Design steps are difficult to formalize and as a consequence to this reason expert and multi-agent systems are used for solving selected design issues. In the paper distributed multi-agent...
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Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublicationIn the search for effective radiosensitizers for tumor cells, halogenated uracils have attracted more attention due to their large cross section for dissociation upon the attachment of low-energy electrons. In this study, we investigated dissociative electron attachment (DEA) to 5-iodo-4-thio-2'-deoxyuridine, a potential radiosensitizer using a crossed electron-molecule beam experiment coupled with quadrupole mass spectrometry....
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Investigation of rotational state-changing collisions of C2N− ions with helium
PublicationThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.
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On the effective properties of foams in the framework of the couple stress theory
PublicationIn the framework of the couple stress theory, we discuss the effective elastic properties of a metal open-cell foam. In this theory, we have the couple stress tensor, but the microrotations are fully described by displacements. To this end, we performed calculations for a representative volume element which give the matrices of elastic moduli relating stress and stress tensors with strain and microcurvature tensors.
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublicationThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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Tropospheric parameters derived from the selected IGS stations in the global tropics for the years 2001-2018
Open Research DataThis dataset contains daily GNSS-derived zenith tropospheric delay (ZTD), a posteriori corrected zenith wet delay (ZWD), and precipitable water vapour (PWV) time series. These troposphere-related data were estimated for the period between January 2001 and December 2018, for the 43 International GNSS Service (IGS) stations, located in the global tropics....
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St. Adalberd church 3D point model
Open Research DataResearch data show the church of St. Adalbert in Gdansk, Poland. Two layers are presented in the .zip file: one represents the laser scanning result, the second represents the point cloud from 36 photogrammetry images from the UAV system. The aligned point clouds formed the basis to create the high-resolution 3D model. Reference data are laser scanning...
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Simulation of perovskite-based CuI/CH3NH3PbI3/TiO2 solar cell performance
Open Research DataThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/TiO2 model structure (Model 1) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of perovskite-based CuI/CH3NH3PbI3/SnO2 solar cell performance
Open Research DataThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/SnO2 model structure (Model 2) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Simulation of perovskite-based CuI/CH3NH3PbI3/ZnO solar cell performance
Open Research DataThe presented data set is part of the theoretical research on novel thin-layer lead-halide perovskite solar cells with different inorganic transparent conductive oxides used as charge transport layers. In this study CuI/CH3NH3PbI3/ZnO model structure (Model 3) was investigated by the use of the SCAPS-1D simulation method (https://scaps.elis.ugent.be/).
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Diaminophosphinoboranes: effective reagents for phosphinoboration of CO2
PublicationThe monomeric diaminophosphinoboranes readily react with CO2 under mild conditions to cleanly form products of the general formula R2P-C(=O)-O-B(NR2)2 in the absence of a catalyst. The isolated products from the CO2-phosphinoboration were fully characterized by NMR spectroscopy, IR spectroscopy, and X-ray diffraction. The mechanism of CO2 phosphinoboration with diaminophosphinoboranes was elucidated by DFT calculations.
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Isostructural zinc and cadmium silanethiolates with bridging biimidazole co-ligands – Enhanced luminescence of zinc complex
PublicationTwo dinuclear complexes of zinc and cadmium with silanethiolate and bridging biimidazole ligands are characterized by X-ray diffraction, FT-IR, UV–Vis and emission spectroscopies. The complexes 1 (Zn) and 2 (Cd) are isostructural but exhibit different electronic structures and different character of frontier HOMO orbitals as indicated by DFT calculations. Lluminescence studies prove strong emission properties of zinc complex.
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Modelling study of flow boiling heat transfer of perspective fluids for refrigeration technology
PublicationThere is a gap of knowledge on flow boiling at high saturation temperatures and higher values of reduced pressure. Thus far, the in-house developed semi-empirical model for flow boiling and flow condensation showed a satisfactory accuracy for calculations for various refrigeration fluids for a wide scope of reduced pressures. This study presents results of calculations of heat transfer coefficient of perspective refrigeration fluids,...
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Mechanism of Li nucleation at graphite anodes and mitigation strategies
PublicationLithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss. Nonetheless, the nucleation mechanism of metallic Li on graphite anodes is still poorly understood. But in-depth understanding is needed to rationally design mitigation measures. In this work, we conducted FirstPrinciples studies to elucidate...
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Theoretical and Experimental Studies on the Visible Light Activity of TiO2 Modified with Halide-Based Ionic Liquids
PublicationFormation of a surface complex between organic molecules and TiO2 is one of the possible strategies for the development of visible light-induced TiO2 photoactivity. Herein, three ionic liquids (ILs) with the same cation and dierent anions (1-butylpirydynium chloride/bromide/iodide) have been applied for the surface modification of TiO2 and to understand the role of anions in visible light-induced activity of ILs-TiO2 systems. Photocatalytic...
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On the crack front curvature in bonded joints
PublicationStandard tests of adhesively bonded specimens are likely to produce heterogeneous stress distribution along the crack front and its vicinity. High separation rate mode I dominated fracture test is performed.Observation of post mortem fractured surfaces with an optical microscope reveals characteristic features of mixed mode I/III fracture near the sides of the specimen but not in the middle. At first, finite elements calculations...
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Comparison of calculated and measured thermal stresses in asphalt concrete
PublicationThe paper presents the comparison of calculated and measured thermal stresses induced in restrained asphalt concrete specimens by cooling. Thermal stresses were measured in the Thermal Stress Restrained Specimen Test. The calculations of thermal stresses were performed with the use of a theoretical formula based on the temperature dependent stiffness modulus. The novel approach applied in this paper was that the stiffness modulus...
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Physical properties and electronic structure of La3Co and La3Ni intermetallic superconductors
PublicationLa3Co and La3Ni are reported superconductors with transition temperatures of 4.5 and 6 K, respectively. Here, we reinvestigate the physical properties of these two intermetallic compounds with magnetic susceptibility χ, specific heat Cp and electrical resistivity ρ measurements down to 1.9 K. Although bulk superconductivity is confirmed in La3Co, as observed previously, only a trace of it is found in La3Ni, indicating that the...
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Optoelectronic properties of curved carbon systems
PublicationSystematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...
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Impact of thermal backfill parameters on current-carrying capacity of power cables installed in the ground
PublicationProper design of power installations with the participation of power cables buried in homogeneous and thermally well-conductive ground does not constitute a major problem. The situation changes when the ground is non-homogeneous and thermally low-conductive. In such a situation, a thermal backfill near the cables is commonly used. The optimization of thermal backfill parameters to achieve the highest possible current-carrying capacity...
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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 ( M = Sr, Ba)
PublicationIntermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tunabilty makes them suitable platforms to realize targeted electronic properties starting from the symmetries hidden in their unit cell. Here, we investigate the family of the recently discovered intermetallics MCo2Al9 (M=Sr, Ba) and we unveil their electronic structure....
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The 41Σ+ electronic state of LiCs molecule
PublicationThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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PROBABILISTIC ANALYSIS OF A SPACE TRUSS BY MEANS OF A MULTIDIMENSIONAL VARIABLE DESCRIPTION
PublicationThe objective of this paper is to present a variant of the point estimate method (PEM) to determine mean values and standard deviations of limit loads of engineering structures. This approach is illustrated by limit state analysis of a space truss, considering geometric and material imperfections. The calculations were performed for different random models, so the influence of random parameters on the limit load of the truss can...
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Analysis of Crash Computation on a Basis of the Pronciple of Linear Momentum and Kinetic Energy
PublicationThe article shows the calculation of a vehicle crash with a fixed pile, modelled by the finite element method. There were compared during the crash simulations changes in kinetic energy, as well as – changes in linear momentum and its derivative, with respect to time. Calculations were made in the HyperWorks CAE software environment. The obtained results show influence of various body parts and devices of the deceleration on...
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The Point Estimate Method in a Reticulated Shell Reliability Analysis
PublicationThe objective of this paper is to present an application of the point estimate method (PEM) to determine the probabilistic moments for engineering structures. Reliability analysis is illustrated by two examples: an estimation of the critical force in linear elastic buckling analysis and a reticulated shell limit load determinations. Calculations were also made using Monte Carlo method. It has been shown the practical usefulness...
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Modal FEM Analysis of Ferrite Resonant Structures
PublicationThe finite-element method (FEM) is applied for modal analysis of ferrite-loaded spherical resonators. To improve the efficiency of the numerical calculations, the body-of-revolution (BOR) technique is utilized. Due to the frequency-dependent ferrite permeability, FEM leads to a nonlinear eigenvalue problem that is challenging to solve. To this end, Beyn’s method is proposed. The effectiveness of the proposed approach is confirmed...
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Proton affinities of simple organic compounds
PublicationThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Application of nonmetallic frustrated cations in the activation of small molecules
PublicationThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Analiza porównawcza sposobów wyznaczania obciążeń wiatrem na podstawie norm projektowych i analizy przepływu CFD
PublicationW pracy poruszono tematykę wykorzystania analizy przepływu CFD do wyznaczania obciążeń wiatru na konstrukcje. Przedstawiono analizę trzech modeli budynków o dachu dwuspadowym o różnych kątach nachylenia, dla których dokonano porównania wielkości współczynników parcia z wynikami dostępnymi w literaurze. Obliczenia analityczne wykonano zgodnie z normą z PN-EN 1991-1-4, natomiast obliczenia numeryczne wykonano w programie R-Wind Simulation....
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Impact of polder flood plain of the Cisowska Struga on the transformation of flood waves between Gdynia and Rumia
PublicationThe paper presents the results of hydraulic calculations (numerical simulations), which were made to investigate the role of floodplain (polder) adjacent to the left bank of Cisowska Struga in Gdynia downstream Hutnicza St. in the process of retention and transformation of flood waves occurring in this river due to torrential rainfall. The paper also addressed the issue of the impact of potential changes in the development of the...
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Energy Efficiency Analysis of Railway Turnout Heating With a Simplified Snow Model Using Classical and Contactless Heating Method
PublicationElectrical heating of railway turnouts is a considerable technical and economic challenge, hence the need to conduct research for optimisation of a railway turnouts heating system. This paper presents results of a numerical analysis and experimental research on heating systems mounted on rail turnouts in line with the classical method and including a heater thermally insulated from the base of a rail. The numerical calculations...
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The synthesis and structure of a potential immunosuppressant: N-mycophenoyl malonic acid dimethyl ester
PublicationThe synthesis of a potential immunosuppressant, i.e. dimethyl ester of N-mycophenoyl malonic acid was optimized in the reaction of mycophenolic acid (MPA) with amino malonic dimethyl ester in the presence of propanephosphonic anhydride (T3P) as a coupling reagent. The structural properties of the obtained MPA derivative were investigated by NMR, MS and single crystal X-ray diffraction methods. Theoretical considerations of conformational...