Filtry
wszystkich: 4446
wybranych: 3768
-
Katalog
Filtry wybranego katalogu
wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: FIRST-PRINCIPLES CALCULATIONS
-
Studies on the formation of formaldehyde during 2-ethylhexyl 4-(dimethylamino)benzoate demethylation in the presence of reactive oxygen and chlorine species
PublikacjaIn order to protect the skin from UV radiation, personal care products (PCPS) often contain chemical UV-filters. These compounds can enter the environment causing serious consequences on the water ecosystems. The aim of this study was to examine, the effect of different factors, such as UV light, the presence of NaOCl and H2O2 on the formaldehyde formation during popular UV filter, 2-ethylhexyl 4-(dimethylamino)benzoate (ODPABA)...
-
Soft-mode enhanced type-I superconductivity in LiPd2Ge
PublikacjaThe synthesis, crystal structure, and physical properties (magnetization, resistivity, heat capacity) in combination with theoretical calculations of the electronic structure and phonon properties are reported for intermetallic compounds LiPd2X (X = Si, Ge, and Sn). LeBail refinement of powder x-ray diffraction data confirms that all compounds belong to the Heusler family (space group Fm-3m, No. 225). The lattice parameter increases...
-
Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublikacjaWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
-
Analysis of The Behavior of Foundations of Historical Buildings
PublikacjaThe article is devoted to the analysis of the behavior of the foundations of historic buildings. Some basic aspects of foundation engineering are discussed, with an emphasis placed on its development, applied techniques, and materials. Several different approaches and methods for the analysis of foundations of historical buildings are presented. A particular analysis has been focused on an example of a typical stone foundation...
-
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...
-
Waves in a short cable at low frequencies, or just hand-waving? What does physics say? (Invited paper)
PublikacjaWe address the question of low-frequency signals in a short cable, which are often considered as waves in engineering calculations. Such an assumption violates several laws of physics, but exact calculations can be carried out via linear network theory.
-
Modelling of the Heat Flux Density Distribution for Laser Beam Welding
PublikacjaGreat interest of the laser beam welding in industry is a new theoretical task, making planning the welding procedure specification and the quality control of welded joints easier. Estimating and calculating the dimensions of a weld pool and temperature distribution near weld mainly concern heat source modelling. In the presented work calculations of welding pool shape and thermal field for cylindrical-powered-normally model of...
-
Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublikacjaA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
-
Organic Supercritical Thermodynamic Cycles with Isothermal Turbine
PublikacjaOrganic Rankine cycles (ORC) are quite popular, but the overall efficiencies of these plants are rather very low. Numerous studies have been conducted in many scientific centers and research centers to improve the efficiency of such cycles. The research concerns both the modification of the cycle and the increase in the parameters of the medium at the inlet to the turbine. However, the efficiency of even these modified cycles rarely...
-
A LUMPED-CIRCUIT MODEL OF CIRCULAR PISTON TRANSDUCER FOR MODELING ITS PERFORMANCE IN DUAL FREQUENCY OPERATING MODES
PublikacjaThe paper presents novel network equivalent circuit of piezoceramic circular disc transducer that takes into account thickness and ra dial mode of vibrations. The starting point of the analysis is 4-port description of circular disc element representing the solution of wave equation set in radial and thickness directions. Th e approximate solution for harmonic case is represented in the form of 4x4 matrix, which is syn thesized...
-
Influence of windsurfing fin stiffness distribution on the lift-drag characteristics
PublikacjaThis article addresses the problem of determining the hydromechanical loads generated by flexible hydrofoils. The research was done on the example of the composite windsurfing fin for the RS:X monotype class. Despite the assumption of fins identity, everyday practice showed that variations of mechanical properties occur and strongly affect their performance. Therefore, we decided to study the differences between the windsurfing...
-
The Selection of Anchoring System for Floating Houses by Means of AHP Method
PublikacjaThis paper indicates and analyses the use of anchoring systems, such as mooring piles, booms, mooring cables, and deadweight anchors with additional elastic connectors, which are the most frequently applied by the producers of floating houses. The selection of the most advantageous anchoring system is complicated and requires the application of quantitative and qualitative data and methods. This publication presents the results...
-
Flow Process Models for Pipeline Diagnosis
PublikacjaThis chapter examines the problem of modeling and parameterization of the transmission pipeline flow process. First, the base model for discrete time is presented, which is a reference for other developed models. Then, the diagonal approximation (AMDA) method is proposed, in which the tridiagonal sub-matrices of the recombination matrix are approximated by their diagonal counterparts, which allows for a simple determination of...
-
The Development of a Combined Method to Quickly Assess Ship Speed and Fuel Consumption at Different Powertrain Load and Sea Conditions
PublikacjaDecision support systems (DSS) recently have been increasingly in use during ships operation. They require realistic input data regarding different aspects of navigation. To address the optimal weather routing of a ship, which is one of the most promising field of DSS application, it is necessary to accurately predict an actually attainable speed of a ship and corresponding fuel consumption at given loading conditions and predicted...
-
FE investigations of the effect of fluctuating local tensile strength on coupled energetic-statistical size effect in concrete beams
PublikacjaThe effect of fluctuating local tensile strength on a coupled energetic-statistical size effect in plain concrete beams under bending was numerically investigated. First, the influence of varying autocorrelation length of the random field describing a spatial variation of local tensile strength was studied. Next, the influence of the coefficient of variation of local tensile strength was analyzed. The numerical FE investigations...
-
A tetragonal polymorph of SrMn2P2 made under high pressure – theory and experiment in harmony
PublikacjaFollowing the predictions of total energy calculations, a tetragonal SrMn2P2 phase is proposed and successfully formed under high pressure. At ambient pressure, SrMn2P2 adopts the primitive trigonal La2O3 structure type (space group P[3 with combining macron]m1). However, the results of total energy calculations indicate that SrMn2P2 should be more stable in the tetragonal ThCr2Si2 structure type (space group I4/mmm) than in its...
-
Prediction of flow boiling heat transfer coefficient for carbon dioxide in minichannels and conventional channels
PublikacjaIn the paper presented are the results of calculations using authors own model to predict heat transfer coefficient during flow boiling of carbon dioxide. The experimental data from various resea rches were collected. Calculations were conducted for a full range of quality variation and a wide range of mass velocity. The aim of the study was to test the sensitivity of the in-house model. The results show the importance of taking into...
-
Influence of mesh density on 2D viscous flutter in a turbomachinery cascade
PublikacjaIn this study numerical simulations of 2D viscous flutter were performed and compared with available experimental results for various mesh densities and flow parameters. Calculations were carried out for the bending oscillations of an Eleventh Standard Configuration cascade. ANSYS CFX code was used for the SST, SA and k-ω turbulence model calculations.
-
Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
-
EXPERIMENTAL VERIFICATION OF THE METHOD OF FLOW BOILING AND FLOW CONDENSATION HEAT TRANSFER PREDICTION FOR SELECTED FLUIDS
PublikacjaIn the paper presented are the results of calculations using authors own model to predict heat transfer coefficient during flow boiling of different refrigerants. The experimental data from various research studies from literature were collected. Calculations were conducted for a full range of quality variation and a wide range of mass velocity. The aim of the study was to test the sensitivity of the in- house developed model....
-
Hydropower potential of the lower Vistula
PublikacjaThis paper presents an estimate analysis of the hydropower potential of the lower Vistula River from Warsaw to Gdańsk Bay. The calculations were made for a hydraulic model of the lower Vistula which takes into account potential development of barrages in a cascade system. Results obtained from the model simulations and from hydrological calculations were used to estimate the power of hydropower plants and the average annual energy...
-
Analytical model with non-adiabatic effects for pressure drop and heat transfer during boiling and condensation flows in conventional channels and minichannels
PublikacjaIn the paper a method developed earlier by authors is applied to calculations of pressure drop and heat transfer coefficient for boiling flow and condensation flow with account of non- adiabatic effects for some recent data collected from literature. The first effect, the modification of interface shear stresses in annular flow pattern is considered through incorporation of the so called "blowing parameter". The mechanism of...
-
Mathematical Modeling of the Impact Range of Sewage Discharge on the Vistula Water Quality in the Region of Włocławek
PublikacjaThe paper presents results of analysis of the industrial sewage discharge influence at km 688 + 250 of the Vistula River on water quality. During the analysis, two-dimensional models of flow, impurities and temperature transport were used. Hydrological conditions of the analyzed section of the river, characteristic flows and bathymetry of the riverbed in the first instance were defined. Calculations of velocity distribution at...
-
Experimental tests of lintel hybrid beams
PublikacjaThe results of experimental tests of lintel hybrid beams made of air concrete and prestressed concrete were presented in paper. Blocks of air concrete was a protective element for the construction one. The length of hybrid beams was 3.0 m, while total height 27 cm. It was assumed that hybrid beams will work in the simply-supported scheme (with a 10 cm support) loaded uniformly over the entire length. The object of the tests were...
-
Magnetic-dipole-to-electric-quadrupole cross-susceptibilities for relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates
PublikacjaIn this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities (χ_{M1→E2}) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge Ze. Numerical values of this susceptibility for the hydrogen atom (Z = 1) and for hydrogenic ions with 2 \leqslant Z \leqslant 137 are computed from the general analytical formula, recently derived by us (Stefanska, 2016), valid...
-
Potential energy curves, transition and permanent dipole moments of KRb
PublikacjaWe present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New...
-
Tuning of the plasmon resonance location in Au nanostructures coated with a ultrathin film of Al2O3 – Optical measurements and FDTD simulations
PublikacjaThe Au nanostructures have been coated with an ultra-thin films of amorphous aluminium oxide. Optical absorption spectra show the influence of the thickness of Al2O3 on plasmon resonance wavelength. The observed red-shift of the resonance location with the increase of the thickness of the Al2O3 film, can be explained by the change in the dielectric function of this film. It allows control of the optical spectra of the coated particles....
-
HYDROGEN PRODUCTION PERFORMANCE IN THERMOCATALYTIC REACTOR BASED ON THE INTERMETALLIC PHASE OF NI3AL
PublikacjaThe main aim of the following paper is mathematical modelling for momentum, heat and mass transfer, which is accompanied by chemical surface reactions of the flow of the mixture helium and methanol. The thermocatalytic devices used for decomposition of hydrocarbons incorporate vertical microchannels coupling at the ends and heated to 500 oC at the walls. The results of the experiment were compared with CFD calculations to calibrate...
-
Low-energy positron scattering from DNA nucleobases: the effects from permanent dipoles
PublikacjaAb initio quantum calculations for low-energy positron scattering from gas-phase isolated molecular nucleobases which are part of the DNA structure are presented and discussed over the range of 1 eV to 25 eV. The calculations report the integral cross sections (ICSs) and the momentum-transfer cross sections (MTCSs) for Adenine, Guanine, Thymine and Cytosine. The calculations show very clearly the important role of the dominant...
-
Buckling of simplified models of silo with corrugated walls and vertical stiffeners
PublikacjaThe paper deals with buckling of cylindrical silos composed of corrugated sheets and vertical stiffeners (columns). Comprehensive finite element analyses were carried out for a perfect silo by means of a linear buckling approach. Corrugated walls were simulated as an equivalent orthotropic shell and vertical thin-walled columns as beam elements. Calculations for perfect silos with different numbers of columns made it possible to...
-
The elasto-plastic numerical study of crack initiation in notched PMMA specimens under uniaxial loading conditions – Tension and torsion
PublikacjaThis paper presents the results of FEM numerical calculations aimed at describing the plastic strain and stress fields under critical loading conditions: tensile force or torsional moment. The calculations were carried out with reference to the results of experimental tensile and torsional tests of flat PMMA specimens weakened with V-notches of different root radii: 0.5, 2 and 10 mm. The procedure for conducting nonlinear numerical...
-
Mathematical modeling of hydrogen production performance in thermocatalytic reactor based on the intermetallic phase of Ni3Al
PublikacjaThe main goal of the following work is to adjust mathematical modelling for mass transfer, to specific conditions resulting from presence of chemical surface reactions in the flow of the mixture consisting of helium and methanol. The thermocatalytic devices used for decomposition of organic compounds incorporate microchannels coupled at the ends and heated to 500 oC at the walls regions. The results of the experiment were compared...
-
Configurations of H 3 + (H2)n clusters and their energies
PublikacjaThe H-3(+) ion plays an important role in low temperature astrophysical and laboratory plasmas. It is considered as the initiator of many ion-molecule chemistries. Also its clusters with H-2 are quite interesting. We study configurations of the H-3(+)(H-2)(n) clusters for n = 1 up to n = 12 as a simple test system. Total energies for these structures, with zero point vibration corrections have been calculated. Stabilization energies...
-
Photoelectron spectroscopy of a series of acetate and propionate esters
PublikacjaThe electronic state and photoionization spectroscopy of a series of acetate esters: methyl acetate, isopropyl acetate, butyl acetate and pentyl acetate as well as two propionates: methyl propionate and ethyl propionate, have been determined using vacuum-ultraviolet photoelectron spectroscopy. These experimental investigations are complemented by ab initio calculations. The measured first adiabatic and vertical ionization energies...
-
Comparative analysis of earthships and conventional buildings in terms of investment and operating costs
PublikacjaThe aim of the master's thesis is to present the idea of earthships and compare them with conventional buildings in terms of investment and operating costs. Earthships are buildings erected from tires and other wastes whose characteristic feature is their self-sufficiency. The first part of the master's thesis is to discuss the basic issues related to the earthship building. The beginnings of tire homes and their development are...
-
Reliability assessment of truss towers using Monte Carlo Method, PEM and RSM
PublikacjaThe paper discusses the reliability assessment of simple random truss structures using three different probabilistic methodologies: the Monte Carlo method, the Point Estimate Method and the Response Surface Method. A benchmark truss structure example is analyzed. A set of numerical calculations of critical load is performed and the results are taken as the basis of advanced probabilistic calculations. Using the samples, numerical...
-
Load carrying capacity of the eccentric joint in the truss made of open cross-sections
PublikacjaThe influence of eccentricity at intersections of truss members on the load carrying capacity of the truss joint is presented in the paper. The research truss elements were designed as cold-formed open cross section. Analytical calculations, numerical analysis and experimental research were conducted to reveal how the eccentricity affects the effort of material in the joint area. The results of analysis and investigations are compared...
-
The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
-
Verification of the new viscoelastic method of thermal stress calculation in asphalt layers of pavements
PublikacjaThe new viscoelastic method of thermal stress calculations in asphalt layers has been developed and published recently by the author. This paper presents verification of this method. The verification is based on the comparison of the results of calculations with results of testing of thermal stresses in Thermal Stress Restrained Specimen Test. The calculations of thermal stresses according to the new method were based on rheological...
-
Comparison between measured and calculated underwater pressure of merchant ship
PublikacjaFrom 2012 The Polish Naval Academy take part in an international research project SIRAMIS, carried out in the framework of the European Defence Agency. The objective of this project is to improve the understanding of ship signature interaction with multi influence sensors in relevant and realistic scenario's. This paper describes selected results of the comparison results of sea trials and model calculations of the hydrodynamic...
-
Reliability assessment of truss towers using Monte Carlo Method, PEM and RSM
PublikacjaThe paper discusses reliability assessment of simple random truss structures using three different probabilistic methodologies: the Monte Carlo Method (MCM), the Point Estimate Method (PEM) and the Response Surface Method (RSM). A benchmark truss structure and a simplified full–size engineering tower are both analyzed. A set of ultimate load numerical calculations is performed and the results are taken as the basis of advanced...
-
Logistical Aspects of Energy Conversion Efficiency in Marine Steam Power Plants in Off-Design Conditions
PublikacjaThe paper presents logistical aspects of energy conversion efficiency in off-design conditions. The main part of the article is based on results of thermodynamic calculation for large propulsion steam turbine under partial loads. Calculations are made on extended mathematical model of two proposed steam turbine thermodynamic cycles using Stodola’s cone law. The conclusion based on calculation re-sults contains importance of off-design...
-
CFD COUPLING OF VOF MODEL WITH ARRHENIUS EQUATION FOR ANALYSIS OF LASER-INDUCED THERMAL DEACTIVATION OF E. COLI
PublikacjaUnderstanding bacterial deactivation at the micro-scale, particularly with E. coli, is crucial for advancing microbiology and has promising applications in biomedical research. In this research contribution, we investigate the thermal inactivation of E. coli bacteria using gold nanoparticles irradiated by a green 1-W laser within a microfluidic chamber. The microfluidic device comprises a fluidic chamber filled with a thin film...
-
A new viscoelastic method of calculation of low-temperature thermal stresses in asphalt layers of pavements
PublikacjaThe paper presents a new method of calculation of thermal stresses in asphalt layers of pavements induced by cooling or heating. The method, developed by the author, is based on the analytical solution for the linear viscoelastic Burgers model extended numerically for the case of asphalt layers whose rheological parameters are strongly dependent on temperature. The coefficient of thermal expansion and Poisson’s ratio may optionally...
-
Analysis of Modal Parameters Using a Statistical Approach for Condition Monitoring of the Wind Turbine Blade
PublikacjaThe primary objective of the presented paper is the numerical and experimental investigation related to developing a useful diagnostic method, which can be used for determining the site and size of damage in laminated shells of wind turbine blades. The described detection technique is based on the analysis of low frequencies bending vibrations mode shapes of rotor blades. The authors used the commonly applied statistics methods...
-
Ab-initio study of electrical and optical properties of allylamine
PublikacjaThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between...
-
Hydrodynamic Pressure Field of a Ship on Shallow Water
PublikacjaResults of calculations of the hydrodynamic pressure field around the ship were obtained by application of the boundary element method. Hydrodynamic field was calculated for a Polish Navy’s tugboat and transport ship using a program called SHiPP and compared with measurements of the field taken on river near Swinoujscie for two identical tugs H-4 and H-10. Next, a series of HPF calculations was carried out on planes situated at...
-
The initial selection of parameters for dynamic brake for car engine test dynamometer
PublikacjaThe article presents an analysis of the car engine loads. The aim of the analysis was to determine the parameters of the brake / electric motor on an engine test bad. Analysis of loads on the driving tests concerned on chassis dynamo to simulate them on an engine dynamometer. To check the range of dynamometer shaft angular acceleration inertial mass of a car was reduced on the crankshaft axis. The calculations of maximum shaft...
-
Ab-initio study of electrical and optical properties of allylamine
PublikacjaThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule...
-
Recent developments in automatic classification of musical instruments. W:[CD-ROM] Collected papers. First Pan-American/Iberian Meeting on Acoustics. 144 Meeting of the Acoustical Society of America. III Iberoamerican Cong- ress of Acoustics. 9o Mexican Congress of Acoustics. Cancun, Q. R. Mxico, 2-6 Dec. 2002. [B.m.:ASA]**2002 paper 2aMU4, 7 s. 6 rys. 1 tab. bibliogr. 21 poz. Automatyczne rozpoznawanie muzyki - przykłady eksperymentów.
PublikacjaW referacie dokonano przeglądu aktualnego stanu badań w dziedzinie automaty-cznego rozpoznawania muzyki. Przedstawiono też eksperymenty prowadzone aktu-alnie w Katedrze Dźwięku i Obrazu PG. Prace te dotyczyły rozpoznawania klasinstrumentów muzycznych i separacji duetów muzycznych. Pokazano przykładowewyniki i przedstawiono projekt prac do zrealizowania w przyszłych ekspery-mentach.