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Search results for: TEHD CALCULATION
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Effect of the North Atlantic Thermohaline Circulation on changes in climatic conditions and river flow in Poland
Publication: The purpose of this study is to find connections between the North Atlantic Thermohaline Circulation (NA THC), climate elements, such as cloud cover, precipitation, air temperature, sunshine duration, and relative humidity, and flow of rivers in Poland. The intensity of NA THC was characterized by the DG3L index, which was established to assess changes in the amount of heat transported by NA THC along with the transport of water...
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Investigations On Water Circulation in Animal Sea-Water Basins – On the Example of Seals′ Breeding Pools
PublicationThis paper presents general comments concerning investigations on water circulation in animal breeding pools containing sea water. As an example are given results of computer simulation of water circulation in seals’ breeding pools situated in Marine Station at Hel, belonging to Oceanographic Institute, Gdansk University. A mathematical model of three main pools was prepared with taking into account their inflow and outflow water...
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The effect of calcination temperature on structure and photocatalytic properties of Au/Pd nanoparticles supported on TiO2
PublicationBimetallic nanoparticles, composed of two different metal elements, can exhibit peculiar electronic, optical, and catalytic or photocatalytic properties that are absent in the corresponding monometallic nanoparticles. We show the effect of calcination temperature (from 350 to 700°C) on the structure and the photocatalytic properties of Au/Pd-modified TiO2. The composition of the bimetallic Au/Pd nanoparticles in relation to their...
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Fast frequency sweep based on the model order reduction technique for calculating scattering parametersjinjFDFDj
PublicationArtykuł prezentuje ulepszoną, efektywną metodę przemiatania częstotliwościowego dla metody FDFD. Liczba równań opisujących analizowaną strukturę jest redukowana za pomocą metody redukcjirzędu modeli, a następnie macierz wynikowa jest diagonalizowana. Kosztowne czasowo odwracanie dużych macierzy jest zastąpione prostym mnożeniem małej macierz diagonalnej przez wektor. Zaprezentowana metoda przemiatania częstotliwościowego może...
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Numerical Simulations and Tracer Studies as a Tool to Support Water Circulation Modeling in Breeding Reservoirs
PublicationThe article presents a proposal of a method for computer-aided design and analysis of breeding reservoirs in zoos and aquariums. The method applied involves the use of computer simulations of water circulation in breeding pools. A mathematical model of a pool was developed, and a tracer study was carried out. A simplified model of two-dimensional flow in the form of a biharmonic equation for the stream function (converted into...
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New methodology for calculating cost-efficiency of different ways of voting: is internet voting cheaper?
PublicationNew ways of voting in elections are being sought by electoral administrations worldwide who want to reverse declining voter turnouts without increasing electoral budgets. This paper presents a novel approach to cost accounting for multi-channel elections based on local elections in Estonia. By doing so, it addresses an important gap in the academic literature in this field. The authors confirm that internet voting was most cost-efficient...
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The influence of atmospheric circulation on the occurrence of dry and wet periods in Central Poland in 1954–2018
PublicationThis work presents the influence of atmospheric circulation on the occurrence of dry and wet periods in the central Polish region of Kujawy. The material on which the authors relied encompassed monthly totals of precipitation obtained from 10 weather stations in the period 1954–2018. Both dry and wet periods have been identified on the basis of monthly values of the Standardised Precipitation Index (SPI). Additionally, the calendar...
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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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Aluminate Red Phosphor in Light-Emitting Diodes: Theoretical Calculations, Charge Varieties, and High-Pressure Luminescence Analysis
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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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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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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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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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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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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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Estimation of nitrogen leaching load from agricultural fields in the Puck Commune with an interactive calculator
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CIRCULATION RESEARCH
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A new Infraclavicular Landmark-Based Approach to the Axillary Vein as an Alternative Method of Central Venous Cannulation
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Parametric method applicable in calculating breakout force and time for lifting axisymmetric objects from seabed.
PublicationThe issue of calculating parameters for lifting objects of axisymmetric shapes from the seabed is studied. The article presents the results of numerical simulation examination of the equation formulated by Foda for the force needed to extricate the object from the seabed depending on soil and water parameters, extrication speed, and object diameter. The simulations were performed within the range of parameters characteristic for...
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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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Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations
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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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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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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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Obliczanie czasów chłodzenia spawanych łukowo złączy stali odpornych na korozję = Cooling times calculation for stainless steels arc welded joints.
PublicationPrzedstawiono wpływ właściwości cieplnych i parametrów spawania stali odpornych na korozję na czas chłodzenia złącza w zakresie temperatur 800-500oC. Przedstawiono analityczne obliczenia tego czasu. W oparciu o wyniki badań rzeczywistych cykli cieplnych spawania stali typu duplex 2205 opracowano wzór do obliczania czasów chłodzenia złącza 800-500 C.
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Damage detection in 3D printed plates using ultrasonic wave propagation supported with weighted root mean square calculation and wavefield curvature imaging
Publication3D printing (additive manufacturing, AM) is a promising approach to producing light and strong structures with many successful applications, e.g., in dentistry and orthopaedics. Many types of filaments differing in mechanical properties can be used to produce 3D printed structures, including polymers, metals or ceramics. Due to the simplicity of the manufacturing process, biodegradable polymers are widely used, e.g., polylactide (polylactide...
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Prediction Model for Hemorrhagic Complications after Laparoscopic Sleeve Gastrectomy: Development of SLEEVE BLEED Calculator
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FE calculations of a deterministic and statistical size effect in concrete under bending within stochastic elasto-plasticity and non-local softening
PublicationW artykule przedstawiony wyniki obliczeń MES deterministycznego i statystycznego efektu skali w belkach betonowych podczas zginania. Zastosowano model w ramach stochastycznej sprężysto-plastyczności i nielokalnego osłabienia. Belki były geometrycznie podobne. Wyniki porównano z modelem efektu skali Bazanta.
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Application of potential theory in calculating wave-induced vertical forces on horizontal cylinders near a plane boundary
PublicationHydrodynamiczne obciażenia wywołane falowaniem morskim działajace na poziomo ułożoną przy dnie rurę, rozpatrywane są w ujęciu dyfrakcyjnym przy założeniu istnienia funkcji potencjału. Potencjał zdefiniowano jako superpozycję potencjału fali inicjującej oraz potencjału perturbacji spowodowanej istnieniem obiektu przy dnie. Wyniki rozwiązań teoretycznych porównano z wynikami doswiadczeń przeprowadzonych w Wielkim Kanale falowym w...
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Proposal for calculating the bearing capacity of screw displacement piles in non-cohesive soils based on CPT results
PublicationPrzedstawienie wyników badań terenowych pali przemieszczeniowych wkręcanych, zrealizowanych w ramach projektu badawczego MNiSW. Propozycja dwóch metod obliczania nośności pali przemieszczeniowych wkręcanych w niespoistym podłożu gruntowym na podstawie wyników badań CPT. Metody dostosowano do wytycznych Eurokodu 7. Weryfikacja metod obliczeniowych z wynikami badań terenowych pali.
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Oriented Gaussian beams for high-accuracy computation with accuracy control of X-ray propagation through a multi-lens system
PublicationA highly accurate method for calculating X-ray propagation is developed. Within this approach, the propagating wave is represented as a superposition of oriented Gaussian beams. The direction of wave propagation in each Gaussian beam agrees with the local direction of propagation of the X-ray wavefront. When calculating the propagation of X-ray waves through lenses, the thin lens approximation is applied. In this approximation,...
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Probing the binding selected metal ions and biologically active substances to the antimicrobial peptide LL-37 using DSC, ITC measurements and calculations
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Elastic cross-section calculations for electron collisions with XY4 (X=Si,Ge; Y=H, F, Cl, Br, I) molecules
PublicationObliczano elastyczne przekroje czynne dla tetraedrycznych związków krzemu i germanu. Otrzymane wyniki porównano z innymi dostępnymi wynikami obliczeń oraz z danymi doświadczalnymi; dla energii powyżej 100 eV uzyskano zadowalającą zgodność.
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3D calculations of aerodynamic forces causing self-excited vibrations of turbine rotor systems. Part I: Shroud seal flow inwestigations
PublicationOpisano numeryczną i doświadczalną metodę badania przepływu w uszczelnieniu nadbandażowym stopnia turbinowego. Badania numeryczne przeprowadzono programem Fluent, a badania doświadczalne wykonano na powietrznej turbinie modelowej. Uwzględniono niesymetryczny rozkład szczeliny nadbandażowej na skuteknie centrycznego położenia osi wirnika względem osi cylindra. Zamieszczono przykładowe wyniki.
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Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
PublicationThe high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3–10.8 eV (290–115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured...
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Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
PublicationThe high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate, C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Also, the photoabsorption cross sections...
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublicationWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Air temperature and location of isobaric surfaces in relation to atmospheric circulation, based on radiosonde data from Legionowo, Poland
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Defining the thermal conductivity of thermally heterogeneous hollow wall bricks used as elements for increasing the comfort of buildings
PublicationThe article presents numerical calculation analysis in the scope of determining thermal conductivity coefficientλeq[W/(m·K)] of thermally heterogeneous hollow bricks of thermally heterogeneous structure (a combinationof structural material with thermal insulation material). Numerical calculations were conducted by means ofprofessional software TRISCO-KOBRU 86, serving thermal circulation analysis in a 2D field in stationary approach.The...
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Theoretical estimation of acid–base properties of Lewis and Brønsted centres at the V-W-O catalyst surface: water molecule as the probe in DFT calculations
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Limonene: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, electron scattering, He(I) photoelectron spectroscopy and ab initio calculations
PublicationZbadano limonen metodami spektroskopii absorpcyjnej, elektronowej, fotojonizacyjnej. Wyniki porównano z obliczeniami ab initio. Otrzymano strukturę wibracyjną molekuły.
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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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Photocatalytic activity of boron-modified TiO2 under visible light: The effect of boron content, calcination temperature and TiO2 matrix
PublicationPrzedstawiono wpływ temperatury kalcynacji (200, 300, 350, 400, 450 oraz 600oC) na fotoaktywność w świetle widzialnym (l> 400 nm) oraz właściwości powierzchniowe TiO2 modyfikowanego borem. B-TiO2 został przygotowany metodą impregnacji powierzchniowej. Jako prekursor bory wykorzystano ester trietylowy kwasu borowego (BATE). Charakterystyka otrzymywanych fotokatalizatorów obejmowała wyznaczenie powierzchni właściwej, właściwości...
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Methylene blue decomposition on TiO2/reduced graphene oxide hybrid photocatalysts obtained by a two-step hydrothermal and calcination synthesis
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The origin and mobilization of deep brines to the aquifer system by considering the circulation systems existing on the polish western coast of the Baltic sea
PublicationW pracy przedstawiono stan wód podziemnych w przybrzeżnych warstwach wodonośnych polskiego wybrzeża Bałtyku. Obliczono czas przebywania wód odpływających do Bałtyku. Wiek wód i czas przebywania oszacowano również za pomocą izotopów środowiskowych.