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Search results for: phonon calculations
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Verification of selected calculation methods regarding shear strength in beams without web reinforcement
PublicationThe purpose of the article was to compare selected calculation methods regarding shear strength in reinforced concrete beams without web reinforcement. Several calculation methods were tested. This included codes: PN-EN 1992-1-1:2008, ACI 318-14 and fib Model Code for Concrete Structures 2010. The analysis also consists of authorial methods published in technical literature. Calculations of shear strengths were made based on experimental...
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Improvement of Thrust Bearing Calculation Considering the Convectional Heating within the Space between the Pads
PublicationA modern thrust bearing tool is used to estimate the behavior of tilting pad thrust bearings not only in the oil film between pad and rotating collar, but also in the space between the pads. The oil flow in the space significantly influences the oil film inlet temperature and the heating of pad and collar. For that reason, it is necessary to define an oil mixing model for the space between the pads. In the bearing tool, the solutions...
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Influence of effective width of flange on calculation and reinforcement dimensioning of beam of reinforced concrete frame
PublicationThe paper analyses the influence of modelling the cross-section of a beam in two-storey reinforced concrete frame of industrial warehouse with dimensions: 18.0 m × 32.0 m using bar elements on the results of bending moments, the value of elastic deflection and the dimensioning of reinforcement due to bending. Six options were considered: a beam as a rectangular section and five T-beam variants with different definitions of effective...
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A new viscoelastic method of calculation of low-temperature thermal stresses in asphalt layers of pavements
PublicationThe 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...
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Multi-nodal PWR reactor model — Methodology proposition for power distribution coefficients calculation
PublicationIn the paper the multi-nodal Pressurized Water Reactor (PWR) model called Mann’s model is presented. This models is used for modelling purposes of the heat transfer from fuel to coolant in reactor core. The authors expand widely used in literature approach by defining additional coefficients for the heat transfer model. These parameters approximate the power generation distribution in the PWR reactor core according to the to the...
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Hybrid Finite Element Method Development for Offshore Structures’ Calculation with the Implementation of Industry Standards
PublicationIn the design process of offshore steel structures, it is typical to employ commercial calculation codes in which simulation and evaluation of results are performed on the basis of the available standards (e.g. API, DNV, Lloyds). The modeling and solution rely on finite element methods and cover the simulation of the structure’s properties along with the influence of the marine environment – sea currents, wave and wind loading,...
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Calculations of notch stress factor of a thin-walled spreader bracket fillet weld with the use of a local stress approach
PublicationPresence of geometric notches in welded joints causes concentration of strains and stresses, therefore reducing fatigue strength of such joints. This article presents an analysis of stress concentrations in a fillet weld of a spreader mounting bracket on a small sailing yacht. The aim of this article is to direct the attention of designers, manufacturers and regulatory bodies to issues of fatigue cracks that form in brackets fastening...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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APPLICATION OF BINARY-ENCOUNTER-BETHE METHOD TO ELECTRON-IMPACT IONIZATION CROSS SECTION CALCULATIONS FOR BIOLOGICALLY RELEVANT MOLECULES
PublicationElectron-impact cross sections for platinum chemotherapeutic compounds, purine and pyrimidine molecules calculated using binary-encounterBethe model are presented as examples of possible applications of that method.
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Aluminate Red Phosphor in Light-Emitting Diodes: Theoretical Calculations, Charge Varieties, and High-Pressure Luminescence Analysis
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Matrix effects and recovery calculations in analyses of pharmaceuticals based on the determination of β-blockers and β-agonists in environmental samples
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublicationInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
PublicationThe degradation of pollutants by a non-radical pathway involving singlet oxygen (1O2) is highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts, and activated persulfates can generate highly selective 1O2 in the medium. The selective reaction of 1O2 with organic pollutants results in the evolution of different intermediate products. While these products can be identified using mass spectrometry...
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ENERGY EFFICIENT SMALL INLAND PASSENGER SHUTTLE FERRY WITH HYBRID PROPULSION - CONCEPT DESIGN, CALCULATIONS AND MODEL TESTS
PublicationIn recent years, there has been a significant development in “green” and energy efficient propulsion systems, which fits into the general trend of environmentally friendly “green shipping”. The pursued goal is to construct a safe passenger ship that is low in energy demand and equipped with a highly energy efficient, emission-free propulsion system. The paper presents main problems encountered by designers of a small, hybrid-powered...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Concrete beams under bending - calculations of size effects within stochastic elasto-plasticity with non-local softening
PublicationW artykule przedstawiono wyniki numerycznej analizy efektów skali (efektu deterministycznego i stochastycznego) w belkach betonowych nacięciem poddanych zginaniu z uwzględnieniem lokalizacji odkształceń. Obliczenia wykonano przy zastosowaniu metody elementów skończonych i sprężysto-plastycznego modelu z nielokalnym osłabieniem. Pokazano wpływ wielkości belek betonowych na nośność.
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublicationPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...
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Pupil detection supported by Haar feature based cascade classifier for two-photon vision examinations
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Anomalous pressure dependence of acoustic phonons of AgGaSe2 investigated by inelastic neutron scattering to 4.3 GPa
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Generalized Einstein relation in disordered organic semiconductors: Influence of the acoustic phonons–charge carriers scattering
PublicationIn this work, we analyze the generalized Einstein relation for disordered organic semiconductors with a non-equilibrium Druyvesteyn-type distribution function. The Druyvesteyn behavior of hot electrons in a solid state is associated with the acoustic phonons–charge carriers scattering. Such a case has been experimentally demonstrated in electroluminescent inorganic rare–earth–doped zinc chalcogenides. Therefore, we can assume that,...
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In vivo imaging of the human eye using a two-photon excited fluorescence scanning laser ophthalmoscope
PublicationBACKGROUND. Noninvasive assessment of metabolic processes that sustain regeneration of human retinal visual pigments (visual cycle) is essential to improve ophthalmic diagnostics and to accelerate development of new treatments to counter retinal diseases. Fluorescent vitamin A derivatives, which are the chemical intermediates of these processes, are highly sensitive to UV light; thus, safe analyses of these processes in humans...
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Solid state versus fiber picosecond infrared lasers applied to two-photon vision tests
PublicationDevelopment of new microperimetric tools dedicated for imaging of early functional changes in the retina may help in the monitoring of various ocular diseases progression e.g. Age-Related Macular Degeneration. Recently described two-photon vision may be applied to microperimetric devices. Many subjects with well-known disease history could be investigated with newly developed instrumentation that tests ability of human eye to perceive...
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Pupil detection supported by Haar feature based cascade classifier for two-photon vision examinations
PublicationThe aim of this paper is to present a novel method, called Adaptive Edge Detection (AED), of extraction of precise pupil edge coordinates from eye image characterized by reflections of external illuminators and laser beams. The method is used for monitoring of pupil size and position during psychophysical tests of two-photon vision performed by dedicated optical set-up. Two-photon vision is a new phenomenon of perception of short-pulsed...
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Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones
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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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A semi-empirical method for calculation of heat transfer coefficient in flow boiling for conventional tubes and minichannels
PublicationW pracy przedstawiono zagadnienia które należy uwzględnić podczas modelowania wymiany ciepła z wrzeniem w przepływie w kanałach o małej średnicy. Uzyskano dobrą zgodność z wynikami badań eksperymentalnych.
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Application of an extended DLVO theory for the calculation of the interactions between emulsified oil droplets in alcohol solutions
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Absolute Configuration Determination by Quantum Mechanical Calculation of Chiroptical Spectra: Basics and Applications to Fungal Metabolites
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublicationACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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Calculation method for flow boiling and flow condensation of R134a and R1234yf in conventional and small diameter channels
PublicationThe paper presents the results of calculations performed using the authors’ model to predict the heat transfer coefficient during flow boiling for two refrigerants R134a and R1234yf. The experimental data from various past studies have been collected and the calculations have been conducted for the 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...
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A semi-empirical method for calculation of heat transfer coefficient in flow boiling for conventional tubes and minichannels
PublicationW pracy przedstawiono zagadnienia któe należy uwzględnić podczas modelowania wymiany ciepła z wrzeniem w przepływie w kanałach o małej średnicy. Uzyskano dobrą zgodność z wynikami badań eksperymentalnych.
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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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Carbon-coated anatase: adsorption and decomposition of phenol in water
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Proton conductivity in multi-component ABO4-type oxides
PublicationThis work investigates how configurational entropy in oxides could affect proton conductivity. For this purpose, three samples of different elemental compositions are synthesized. Five, six and seven elements were introduced into the A-site of ANbO4, forming La1/5 Nd1/5 Sm1/5Gd1/5 Eu1/5NbO4, La1/6Nd1/6Sm1/6Gd1/6Eu1/6Ho1/6NbO4 and La1/7Nd1/7Sm1/7Gd1/7Eu1/7Ho1/7Er1/7NbO4, respectively. The high configuration disorder changes the...
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Proton Transfer Reaction Mass Spectrometry for Plant Metabolomics
PublicationVolatile organic compounds (VOCs) emitted by plants are a valuable source of information on their growth, theirresponse to stress, and the condition of their habitat. The recent trend in the analysis of low-mass molecules ofplant origin is metabolomics, which in the context of volatiles is often referred to as volatolomics. It requires theuse of modern analytical instrumentation...
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Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations
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Comparison of two approaches to potential of mean force calculations of hydrophobic association: particle insertion and weighted histogram analysis methods
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3D calculations of aerodynamic forces causing self-excited vibrations of turbine rotor systems. Part II: Pressure forces
PublicationPrzedstawiono wyniki badań numerycznych sił generowanych w uszczelnieniu nadbandażowym stopnia turbinowego przeprowadzone metodą Fluent. Uwzględniono niecentryczne położenie osi wirnika względem osi korpusu. Rozpatrzono bandaże o różnej geometrii. Niektóre wyniki zweryfikowano doświadczalnie.
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Vibrational inelastic electron-H2 scattering revisited: numerically converged coupled channels space frame calculations with model interaction
PublicationZderzeniowe wzbudzenie niższych oscylacyjnych poziomów molekuły H2 (^1Σ^+,g) przez elektrony o niskiej energii. Obliczenia wykonano przy użyciu empirycznego modelowego potencjału oraz przez rozwiązanie równania rozpraszania dwukanałowego w układzie współrzędnych, związanych z molekułą.
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Modeling and Strength Calculations of Parts Made Using 3D Printing Technology and Mounted in a Custom-Made Lower Limb Exoskeleton
PublicationThis study is focused on the application of 3D-printed elements and conventional elements to create a prototype of a custom-made exoskeleton for lower limb rehabilitation. The 3D-printed elements were produced by using Fused Deposition Modeling technology and acrylonitrile butadiene styrene (ABS) material. The scope of this work involved the design and construction of an exoskeleton, experimental testing of the ABS material and...
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Notched concrete beams under bending - calculations of size effects within stochastic elasto-plasticity with non-local softening
PublicationW artykule przedstawiono wyniki numerycznej analizy efektów skali (efektu deterministycznego i stochastycznego) w belkach betonowych nacięciem poddanych zginaniu z uwzględnieniem lokalizacji odkształceń. Obliczenia wykonano przy zastosowaniu metody elementów skończonych i sprężysto-plastycznego modelu z nielokalnym osłabieniem. Pokazano wpływ wielkości belek na nośność z uwzględnieniem stochastycznego rozkładu wytrzymałości na...
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ASCE honor for the Tczew Bridge in Poland
PublicationOpis historii oraz konstrukcji mostu w Tczewie.
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Microfluidic devices for photo-and spectroelectrochemical applications
PublicationThe review presents recent developments in electrochemical devices for photo- and spectroelectrochemical investigations, with the emphasis on miniaturization (i.e., nanointerdigitated complementary metal-oxide-semiconductor devices, micro- and nano-porous silicon membranes or microoptoelectromechanical systems), silica glass/microreactors (i.e., plasmonic, Raman spectroscopy or optical microcavities) or polymer-based devices (i.e.,...
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Dissociative photo-double-ionization of isoxazole
PublicationIn the present communication, we present results on the photo-double-ionization and fragmentation of the isoxazole molecules. The experiments were carried out at the CiPo beamline at the Elettra-Sincrotrone radiation facility exploiting the VUV excitation and the ion time-of-flight spectrometry combined with the PEPICO technique. The dissociative processes where only one electron is emitted are quite well known [1]. However, double...
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Improvements to the two-phase sandwich method for calculating the melting points of pure metals
PublicationThe thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations.An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefullyelaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal meltingtemperature is proposed, based on the solid-liquid equilibrium theory. The new method was...
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PHOTON LUMINESCENCE STUDIES OF TETRAHYDROFURAN FOLLOWING TRIHYDROGEN CATIONS IMPACT IN THE 20–1000 EV ENERGY RANGE
PublicationPhoton emission arising during tetrahydrofuran (C4H8O, THF) fragmentation initiated by H3 + ion impact has been studied experimentally. Luminescence fragmentation spectra and the relative emission cross-sections of the excited fragments have been measured using collision-induced emission spectroscopy in the 20–1000 eV energy range. The main features in the spectra are the H Balmer series lines, whose intensities decrease with increasing...
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Calculation of Induced Sheath Voltages in Power Cables – Single Circuit System versus Double Circuit System
PublicationThis paper presents comparison of values of induced sheath voltages in power cable metallic sheaths when one or two cables per phase are used. Calculation of voltages is performed for various phase sequences of the power cables. Three types of the sheaths bonding and earthing are considered. Shock hazard and voltage stress of non-metallic outer sheath of cables are evaluated. The proposed, optimal configuration of the power cable...
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Comparative Analysis of MicroRNA-Target Gene Interaction Prediction Algorithms Based on Integrated P-Value Calculation
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Bearing capacity of piles based on static load tests and calculation principles provided by EN 1997-1
PublicationW artykule scharakteryzowano i przeanalizowano ogólne zalecenia Eurokodu 7 dotyczące wyznaczania nośności pali na podstawie próbnych obciążeń statycznych. Porównano je z zaleceniami dotychczasowej polskiej normy PN-83/B-02482. Przedstawiono kilka przykładów interpretacji rzeczywistych wyników próbnych obciążeń pali według zaleceń wyżej wymienionych dwóch norm wraz z analizą porównawczą.
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Calculation of the standard potentials of the dithiocarbamate/thiuram disulfide redox system via thermochemical cycles and computational electrochemistry .
Publication.