Filtry
wszystkich: 1192
wybranych: 1044
wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: ADME/TOX CALCULATIONS
-
Stripe order and magnetic anisotropy in the S=1 antiferromagnet BaMoP2O8
PublikacjaMagnetic behavior of yavapaiite-type BaMoP2O8 with the spatially anisotropic triangular arrangement of the S=1Mo4+ ions is explored using thermodynamic measurements, neutron diffraction, and density-functional band-structure calculations. A broad maximum in the magnetic susceptibility around 46 K is followed by the stripe antiferromagnetic order with the propagation vector k=(12,12,12) formed below TN≃21 K. This stripe phase is...
-
Accuracy Analysis of Determination the Vertical Displacements in Unstable Reference System
PublikacjaMeasurements of horizontal and vertical displacements are carried out mostly based on reference points identified as fixed. In surveying practice there may be some situations in which there is not possible to perform the measurements with reference to stable points or the difficulties in identification of points’ stability may arise. Accuracy analysis based on the covariance matrices have a special role in this process. In presented...
-
Protein thermal stabilization in aqueous solutions of osmolytes
PublikacjaProteins’ thermal stabilization is a significant problem in various biomedical, biotechnological, and technological applications. We investigated thermal stability of hen egg white lysozyme in aqueous solutions of the following stabilizing osmolytes: Glycine (GLY), N-methylglycine (NMG), N,N-dimethylglycine (DMG), N,N,N-trimethylglycine (TMG), and trimethyl-N-oxide (TMAO). Results of CD-UV spectroscopic investigation were compared...
-
Do positrons measure atomic and molecular diameters?
PublikacjaWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
-
Symulacje numeryczne jako wsparcie badania właściwości barier ochronnych
PublikacjaArtykuł przedstawia możliwości wykorzystania symulacji numerycznych do badań efektywności urządzeń bezpieczeństwa ruchu drogowego w aspekcie sposobów ich konfgurowania. Obecnie w celu dopuszczenia do stosowania bariery ochronne muszą przejść specjalistyczne testy zderzeniowe. Ze względu na wysoki koszt tych badań coraz częściej producenci barier oraz inne podmioty odpowiadające za urządzenia bezpieczeństwa ruchu drogowego (brd)...
-
Schemat powstawania rys na przykładzie osiowo rozciąganego pręta żelbetowego
PublikacjaW artykule przedstawiono w sposób schematyczny ideę powstawania kolejnych rys w konstrukcjach żelbetowych na przykładzie osiowo rozciąganego pręta. Opisano początkowy oraz końcowy stan zarysowania. Wyprowadzono wzór na szerokość rysy. Przedstawiono interpretację geometryczną rys dla fazy początkowego zarysowania oraz efekt tension stiffening na przykładzie elementu osiowo rozciąganego. Przedstawiono przykładowe obliczenia miary...
-
Ocena kosztu cyklu życia szyn kolejowych w modernizacji układów geometrycznych
PublikacjaW pracy przedstawiono uwarunkowania historyczne, które doprowadziły do opracowania metod szacowania kosztu życia inwestycji. Opisano podstawowe założenia LCC według modelu przedstawionego w Normach oraz opracowanego w projekcie INNOTRACK. Zaproponowano połączenie powyższych metod i dostosowanie ich do oceny kosztu życia szyn kolejowych w Polce. Przedstawiono elementy wpływające na koszt utrzymania nawierzchni szynowej oraz metody...
-
Technical and Economic Analysis of the Supercritical Combined Gas-Steam Cycle
PublikacjaCombined cycle power plants are characterized by high efficiency, now exceeding 60%. The record-breaking power plant listed in the Guinness Book of World Records is the Nishi-Nagoya power plant commissioned in March 2018, located in Japan, and reaching the gross efficiency of 63.08%. Research and development centers, energy companies, and scientific institutions are taking various actions to increase this efficiency. Both the gas...
-
Jednoelektronowy atom Diraca w słabym polu magnetycznym
PublikacjaW rozprawie przedstawiono opis wpływu zewnętrznego stałego, słabego, jednorodnego pola magnetycznego na jednoelektronowy atom Diraca. Wykorzystując funkcje gęstości ładunku elektrycznego oraz gęstości prądu elektrycznego, rozważono procesy indukowania się w atomie dodatkowych elektromagnetycznych momentów multipolowych. Dokonano analizy indukowanego momentu dipolowego, w wyniku której uzyskano wyrażenie dla magnetyzowalności atomu....
-
Structures for parameterization, meshing and data exchange of topologically related surfaces of a ship hull
PublikacjaThis paper presents proposal of data structures for storage and processing of a parametric three-dimensional model of a midship hull sections. The model consists of coarse surfaces like: decks, frames, girders, stiffeners, brackets, partitions etc. bounded by topological relations. All workshop details are omitted as the model is intended for numeric calculations. Proposed data structures are prepared to facilitate changes in the...
-
Application tool for IP QoS network design
PublikacjaDespite the fact that differentiated-service-aware network implementation has been a widely discussed topic for quite some time, network design still proofs nontrivial. Well developed software could put an end to network designer's problems. This chapter describes work, which has been aimed at creating a comprehensive network design tool, offering a fair range of functionality and high reliability. The presented tool is able to...
-
Rotordynamic characteristics of a chamber seal
PublikacjaThe paper presents the results of numerical and experimental investigations into pressure forces generated in a turbine labyrinth seal of a modernized type. The experiments were performed on a single-stage air model turbine of the impulse type. The experiments were performed on a single-stage air model turbine of the impulse type. The experimental data were compared with theoretical results obtained by means of CFD Fluent Code....
-
The assessment of metrological properties of segmental orifice based on simulations and experiments
PublikacjaSegmental orifices are often used to measure flows of heterogeneous mixtures, especially in flow meters in the power industry, for example. The orifice (with module m= 0.25) was installed in a stainless-steel pipe with internal diameter of 50 mm, placed in a hydraulic water system. The research was performed for Reynolds numbers ranging from 9,000 to 17,000. The flow characteristics of this orifice obtained based on simulation...
-
Design Evolution of the Ultrasonic Piezoelectric Motor Using Three Rotating Mode Actuators
PublikacjaThe development process and experimental investigation of the multicell piezoelectric motor is presented in this paper. The proposed design consists of three individual cells integrated into the stator, double rotor, and a preload system. Those elements are combined into a symmetrical structure of the motor. The two new prototypes have been designed, simulated and tested. Finite element numerical analysis is carried out to obtain...
-
HEAVE MOTION OF A VERTICAL CYLINDER WITH HEAVE PLATES
PublikacjaThe shape of a vertical cylinder resembles the classic form of a spar platform. Spar platforms are floating platforms that are successfully used in waters of great depths and have several advantages that mean they are readily used in the oil industry. Many of these advantages are also relevant to their application for offshore wind turbines, which is currently being considered. In the hydrodynamic analysis of spar platforms, the...
-
Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublikacjaReferring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic...
-
Strong-coupling superconductivity of SrIr2 and SrRh2 : Phonon engineering of metallic Ir and Rh
PublikacjaExperimental and theoretical studies on superconductivity in SrIr2 and SrRh2 Laves phases are presented. The measured resistivity, heat capacity, and magnetic susceptibility confirm the superconductivity of these compounds with Tc = 6.07 and 5.41 K, respectively. Electronic structure calculations show that the Fermi surface is mostly contributed by 5d (4d) electrons of Ir (Rh), with Sr atoms playing the role of electron donors....
-
Visualization of a lifeboat motion during lowering along ship’s side
PublikacjaThis paper presents description of a computer program for motion visualization of a lifeboat lowered along ship’s side. The program is a post-processor which reads results of numerical calculations of simulated objects’ motions. The data is used to create scene composed of 3D surfaces to visualize mutual spatial positions of a lifeboat, ship’s side and water waving surface. Since the numerical data contain description of a simulation...
-
A spatio-temporal approach to intersectoral labour and wage mobility
PublikacjaThe article presents the spatio-temporal approach for intersectoral labor and wage mobility. Analyses of interindustry mobility were performed with the use of general entropy mobility indices (GEMM). Spatio- temporal approach was obtained thanks to the separate measurement of spatial autocorrelation and regression for each set of sectoral wage and employment structure and was conducted in each year of the research period separately....
-
A Spatio-temporal Approach to Intersectoral Labour and Wage Mobility
PublikacjaThe article presents the spatio-temporal approach for intersectoral labor and wage mobility. Analyses of interindustry mobility were performed with the use of general entropy mobility indices (GEMM). Spatio-temporal approach was obtained thanks to the separate measurement of spatial autocorrelation and regression for each set of sectoral wage and employment structure and was conducted in each year of the research period separately....
-
Site-selective magnetic order of neptunium inNp2Ni17
PublikacjaWe present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and Mossbauer spectroscopy measurements carried out on Np2Ni17 polycrystalline samples. We show that long-range magnetic order, with a moment mu((2b)) similar to 2.25 mu(B), occurs below T-N = 17.5 K on the Np (2b) sites. A nontrivial situation is observed in that the other Np sites (2d) do not take part to the order...
-
Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
PublikacjaWe report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well- known to dissociate via attachment of electrons at subexcitation energies....
-
Determination of the theoretical and actual working volume of a hydraulic motor
PublikacjaA new methodology of determination of the theoretical and actual working volume of a hydraulic motor based on the characteristics of the delivered flow rate into hydraulic motor vs. the rotational speed at a constant pressure drop in the working chambers is described in this paper. A new method of describing the delivered flow rate into a motor per one shaft revolution as a nonlinear function of the pressure drop in the motor working...
-
Reactivity of bulky aminophosphanes towards small molecules: Activation of dihydrogen and carbon dioxide by aminophosphane/borane frustrated Lewis pairs
PublikacjaA series of mono- and bisaminophosphanes with formulas R2NPR’R’’ and (R2N)2PR’ (R = iPr, Cy; R’ = Ph, Cy; R’’ = iPr) were characterized by X-ray analysis, NMR spectroscopy and computational methods. The common structural futures of these species are short and polarized PAN bonds, a pyramidal geometry at the P atom and an almost planar geometry at the N atoms. According to DFT calculations, these...
-
Influence of Gaps’ Geometry Change on Leakage Flow in Axial Piston Pumps
PublikacjaAxial piston pumps are the core elements of most medium and high-pressure hydraulic systems. High volumetric efficiency and high working pressures are the main advantages of this type of pumps. Therefore it is necessary to accurately calculate the leakage flow through the gaps to design efficient high-pressure pump. The main difficulty of such calculations is the fact, that the gaps change their geometry during pumping process....
-
On the electronic structure of methyl butyrate and methyl valerate
PublikacjaWe present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded...
-
Synthesis, structural and spectroscopic properties of asymmetric schiff bases derived from 2,3-diaminopyridine
PublikacjaTwo Schiff base derivatives, 4-(2-amino-3-pyridyliminomethyl)phenol (I) and 3-(2-amino-3- pyridyliminomethyl)nitrobenzene (II ), were synthesised and characterised by spectroscopy. The structure of I was determined by single crystal X-ray diffraction studies. The asymmetric Schiff base derived from 2,3-diaminopyridine selectively recognise transition and heavy metal cations, and some anion. Ligands I and II form stable complexes...
-
The dynamics of total outputs of Indonesian industrial sectors: A further study
PublikacjaThe purpose of the current study is to extend the previous studies which analyze the impacts of final demands modifications on the total outputs of industrial sectors of a particular country. More specifically, the study conducts the analysis regarding the impacts on the total outputs of Indonesian industrial sectors. The study employs a demand pull Input-Output (IO) quantity model, one of the calculation instruments in the IO...
-
Influence of sheet/purlin fasteners spacing on shear flexibility of the diaphragm
PublikacjaThe paper presents the influence of sheet/purlin fasteners location (in reference to trapezoidal profile cross section) on shear flexibility of the cladding acting as a diaphragm. Analytical procedures were presented and their limitations were discussed. Next, selected schemes of fasteners location, known from engineering practice, but not included in European codes and recommendations, were analysed numerically in order to observe...
-
Large deformation modelling of CPT probing in soft soil—pore water pressure analysis
PublikacjaThis paper presents the results of finite element modelling with Updated Lagrangian formulation of the Cone Penetration Test in soft soil deposit located in Jazowa, Poland. The numerical calculations are carried out for homogenous, normally consolidated, organic soil layer. The Modified Cam Clay constitutive model for soft soil and Coulomb model for interface are used. The study compares the registered pore water pressure distributions...
-
Detection of debonding in adhesive joints using Lamb wave propagation
PublikacjaAdhesively bonded joints are widely used in many branches of industry. Mechanical degradation of this type of connections does not have significant symptoms that can be noticed during visual assessment, so non-destructive testing becomes a very important issue. The paper deals with experimental investigations of adhesively bonded steel plates with different defects. Five samples (an intact one and four with damages in the form...
-
A Direct Modulation for Matrix Converters based on the Onecycle Atomic operation developed in Verilog HDL.
PublikacjaThis paper presents a fast direct Pulse Width Modulation (PWM) algorithm for the Conventional Matrix Converters (CMC) developed in Verilog Hardware Description language (HDL). All PWM duty cycle calculations are performed in one cycle by an atomic operation designed as a digital module using FPGA basic blocks. The algorithm can be extended to any number of output phase. The improved version of the discontinuous Direct Analytic...
-
Positron scattering on molecular hydrogen: Analysis of experimental and theoretical uncertainties
PublikacjaExperiments performed in recent years on positron scattering from molecular hydrogen indicated a rise of the total cross section in the limit of zero energy, but essentially disagree on the amplitude of this rise. Mitroy and collaborators [J.-Y. Zhang et al., Phys. Rev. Lett. 103, 223202 (2009)] predicted a scattering length somewhat different from values deduced experimentally. Using a Markov chain Monte Carlo modified effective...
-
Effect of Pendolino high-speed rail on the structure of buildings located the proximity of the railway tracks
PublikacjaThe following research focuses on the dynamic analysis of the impact of the high-speed train inducted vibrations on the structures located near railway tracks. The office complex chosen as the subject of calculations is located in the northern part of Poland, in Gdańsk, in the proximity of Pendolino, the high speed train route. The high speed trains are the response for the growing needs for more efficient railway system. However...
-
Analysis of the Impact of Charging Electric Cars on the Power System Load
PublikacjaThe paper presents ways of integrating electric cars with the power system. In connection with this, daily load curves in the average working day have been developed in the G2V (Grid-to-Vehicle) and V2G (Vehicle-to-Grid) variants. The G2V solution consists in unidirectional energy flow from the power system to a vehicle’s battery. The V2G solution consists in bi-directional energy exchange between the power system and electric...
-
ENHANCED MASTER CYCLE - SIGNIFICANT IMPROVEMENT OF STEAM RANKINE CYCLE
PublikacjaThe present paper focuses on an enhancement of the Master Cycle. In the first part, the paper presents a classical Master Cycle which is a modification of the double reheat Rankine cycle. This modification allows to slightly increase efficiency, resolves problems caused by superheated steam on bleeds and decreases mass flow rate of steam directed to reheat. These improvements include the implementation of a tuning turbine from...
-
Application of the fluid–structure interaction technique for the analysis of hydrodynamic lubrication problems.
PublikacjaFluid–structure interaction technique seems to be one of the most promising possibilities for theoretical analysis of lubrication problems. It allows coupling of different physical fields in one computational task, taking into account the interaction between them. In this article, two sets of fluid–structure interaction analyses focusing on the bearing performance evaluation are presented. One analysis was applied to a water-lubricated...
-
Numerical Analysis of Impact of Energy Buoy Anchoring Configurations on its Motion and Efficiency
PublikacjaThis paper presents a numerical analysis of the impact of energy buoy mooring configurations on its movement on the wave and effectiveness. The method used to analyse the buoy movement modelling in six degrees of freedom was described in a paper presented at the Conference 2011. Simulations of the buoy movement in regular wave and power calculations were conducted for several configurations of anchoring systems and position of...
-
CFD-based evaluation of current-carrying capacity of power cables installed in free air
PublikacjaEvaluation of current-carrying capacity of power cables and selection of cross-sectional area of their conductors are mainly performed in accordance with requirements of EN, IEC or IEEE standards. However, these standards do not provide all methods of cables installation and location which occur in practice. Thus, in some cases, performance of advanced modeling of various thermal phenomena, affecting power cables current-carrying...
-
The dynamics of total outputs of Indonesian industrial sectors: A further study
PublikacjaThe purpose of the current study is to extend the previous studies which analyze the impacts of final demands modifications on the total outputs of industrial sectors of a particular country. More specifically, the study conducts the analysis regarding the impacts on the total outputs of Indonesian industrial sectors. The study employs a demand-pull Input-Output (IO) quantity model, one of the calculation instruments in the IO...
-
Problems of analytical determination of journal bearing bush fatigue strength estimates
PublikacjaProblems connected with determination of stress distribution in sliding layer of thinwalled bearing bushes, investigated in bearing fatigue test rigs, have been presented. Using an example of plain bearings tested in the fatigue machine SMOK (built at the Gdask University of Technology) problems with obtaining a convergence of iterative procedure for determining the fatigue strength estimators of bearing alloy surface layer are...
-
Combined method of multibeam sonar signal processing and image analysis for seafloor classification
PublikacjaThe combined approach to seafloor characterisation was investigated. It relies on calculation of several descriptors (parameters) related to seabed type using three types of multibeam sonar data obtained during seafloor sensing: 1) the grey-level sonar images (echograms) of seabed, 2) the 3D model of the seabed surface which consists of bathymetric data, 3) the set of time domain bottom echo envelopes received in the consecutive...
-
Selective detection of F- by chromogenic tetrazole receptor
PublikacjaA chromogenic anion host 4, containing two amide functionalities linked to azo dye and tetrazole rings was synthesized and its complexes with various anions were investigated. The results show that receptor 4 can recognize selectively biologically important F- ion. The binding affinity for F- was investigated by naked-eye colour change, UV-Vis and 1H NMR spectroscopy. Addition F- ion in CH3CN and DMSO to receptor 4 cause a colour...
-
A non-adiabatic wavepacket dynamical study of the low energy chargetransfer process in the S3+ + H collision
PublikacjaThe collisional system S3+ + H?S2+ + H+ has been studied using a time-dependent wavepacket methodologyin two-dimensions. Using available potential energy surfaces and coupling matrix elementsobtained from multireference ab initio calculations, five non-adiabatically coupled electronic states of1P symmetry have been included in the dynamical simulations. The collision has been studied in thelow energy regime of 1-10 eV. The wavepacket...
-
Computational methods for calculation of binding free energy for ligand-receptor complexes
PublikacjaAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
-
Numerical analysis by FEM and analytical study of the dynamic thermal behavior of hollow bricks with different cavity concentration
PublikacjaThis paper presents the investigation results on the influence of the cavity concentration in hollow bricks on static and dynamic thermal parameters: a time lag, a decrement factor, an equivalent thermal diffusivity (ETD) and an equivalent thermal conductivity (ETC). The dynamic thermal behavior of hollow bricks is studied with an optimized cavity shape to reduce the intensity of radiation and convective heat exchange. The thermal...
-
Analysis of Failures of High Speed Shaft Bearing System in a Wind Turbine
PublikacjaDuring the operation of wind turbines with gearbox of traditional configuration, consisting of one planetary stage and two helical stages high failure rate of high speed shaft bearings is observed. Such a high failures frequency is not reflected in the results of standard calculations of bearing durability. Most probably it can be attributed to atypical failure mechanism. The authors studied problems in 1.5 MW wind turbines of...
-
Numerical analysis by FEM and analytical study of the dynamic thermal behavior of hollow bricks with different cavity concentration
PublikacjaThis paper presents the investigation results on the influence of the cavity concentration in hollow bricks on static and dynamic thermal parameters: a time lag, a decrement factor, an equivalent thermal diffusivity (ETD) and an equivalent thermal conductivity (ETC). The dynamic thermal behavior of hollow bricks is studied with an optimized cavity shape to reduce the intensity of radiation and convective heat exchange. The thermal...
-
Influence of operating pressure on the durability of a satellite hydraulic motor supplied by rapeseed oil
PublikacjaThis article describes the results of a durability test of a hydraulic satellite motor supplied by rapeseed oil. The tests were carried out on a test stand in a power recuperation system. The tests of the motor were carried out at a constant shaft speed for three fixed pressure drops in the motor. This made it possible to demonstrate the influence of the motor operating pressure on the durability of the satellite mechanism. The...
-
Discrete element method modelling of elastic wave propagation in a meso-scale model of concrete
PublikacjaThis paper deals with the accurate modelling of ultrasonic wave propagation in concrete at the mesoscopic level. This was achieved through the development of a discrete element method (DEM) model capable of simulating elastic wave signals comparable to those measured experimentally. The main objective of the work was to propose a novel methodology for constructing a meso-scale model of concrete dedicated to the analysis of elastic...