Filtry
wszystkich: 1210
wybranych: 1057
wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: adme/tox calculations
-
Dynamic Positioning Capability Assessment for Ship Design Purposes
PublikacjaThe 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...
-
Hybrid energy storage forelectric multiple units to operate at the partially electrified line Gdynia -Hel
PublikacjaThe 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...
-
DESIGN AND THEORETICAL ANALYSIS OF A PROTOTYPE TILTING-PAD RADIAL BEARING WITH ADJUSTABLE CLEARANCE
PublikacjaThe 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...
-
OBTAINING FLUID FLOW PATTERN FOR TURBINE STAGE WITH NEURAL MODEL.
PublikacjaIn 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...
-
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.
-
Indole-Acrylonitrile Derivatives as Potential Antitumor and Antimicrobial Agents—Synthesis, In Vitro and In Silico Studies
PublikacjaA 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...
-
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...
-
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.
-
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.
-
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...
-
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...
-
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...
-
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...
-
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...
-
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...
-
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.
-
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.
-
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.
-
Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe 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...
-
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...
-
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...
-
Positron Scattering and Annihilation in Organic Molecules
PublikacjaIn 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.
-
Thermal and hydraulic phenomena in boundary layer of minijets impingement on curved surfaces
PublikacjaPresented 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...
-
Low-energy positron scattering from gas-phase benzene
PublikacjaIn 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...
-
Analysis of ring cracks in ceramic rolling elements using the boundary element method
PublikacjaCeramic 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...
-
Analysis of hydrodynamic pressure fields of motorboats and pontoons in shallow water
PublikacjaThe 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...
-
Modeling process of planning finished product sales volumes at industrial enterprises in modern economic conditions
PublikacjaThis 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...
-
Quantitative Analysis of Biofilm Formed on Vascular Prostheses by Staphylococcus Epidermidis with Different ica and aap Genetic Status
PublikacjaOBJECTIVES: 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...
-
CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublikacjaA 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.
-
Magnetic and capacitive couplings influence on power and energy measurement in double circuit high voltage overhead transmission line
PublikacjaThe 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.
-
Analiza odcinków generujących straty czasu w transporcie tramwajowym
PublikacjaW 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...
-
Influence of the thermal modernization of window on transmission heat losses
PublikacjaThe 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...
-
Analysis of magnetic field inside thin-layer ferromagnetic objects
PublikacjaResults 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.
-
Applying of thin plate boundary condition in analysis of ship’s magnetic field
PublikacjaThis 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.
-
Pt-rich intermetallic APt8P2 (A = Ca and La)
PublikacjaThe 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...
-
An application of multi-agent system for ship’s power systems design
PublikacjaDesign 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...
-
The model of end-to-end call setup time calculation for Session Initiation Protocol
PublikacjaEnd-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...
-
Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublikacjaIn 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....
-
Numerical modelling of the mesofracture process of sintered 316L steel under tension using microtomography
PublikacjaThis 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...
-
Axial capacity of steel built-up battened columns
PublikacjaThis 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...
-
New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublikacjaThe 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...
-
A facile method for Tauc exponent and corresponding electronic transitions determination in semiconductors directly from UV–Vis spectroscopy data
PublikacjaIn 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...
-
On the effective properties of foams in the framework of the couple stress theory
PublikacjaIn 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.
-
Investigation of rotational state-changing collisions of C2N− ions with helium
PublikacjaThe 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.
-
Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublikacjaThe 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.
-
Diaminophosphinoboranes: effective reagents for phosphinoboration of CO2
PublikacjaThe 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.
-
Isostructural zinc and cadmium silanethiolates with bridging biimidazole co-ligands – Enhanced luminescence of zinc complex
PublikacjaTwo 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.
-
Optoelectronic properties of curved carbon systems
PublikacjaSystematic 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...
-
On the crack front curvature in bonded joints
PublikacjaStandard 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...
-
Physical properties and electronic structure of La3Co and La3Ni intermetallic superconductors
PublikacjaLa3Co 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...