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Search results for: TEHD CALCULATION
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Liquid circulation in the agitated airlift reactor with the high gas disengagement zone
PublicationPrzedstawiono doświadczalne zależności stopnia zatrzymania gazu i prędkości cyrkulacji cieczy od prędkości przepływu gazu i częstości obrotów mieszadła. Obserwowano wzrost prędkości cyrkulacji cieczy ze wzrostem wysokości strefy napowietrzania. Dla niskich częstości obrotów mieszadła prędkość cyrkulacji cieczy wzrastała wraz ze wzrostem prędkości przepływu gazu, natomiast dla wysokich cząstości obrotów mieszadła prędkość cyrkulacji...
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The Effect of Calcination Temperature on Structure and Photocatalytic Properties of WO3/TiO2 Nanocomposites
PublicationSeries ofWO3/TiO2 nanocompositeswere obtained by hydrothermal method followed by calcination in the temperature range from 400∘C to 900∘C. The characteristics of photocatalysts by X-ray diffractometry (XRD), scanning electron microscope (SEM), and diffuse reflectance spectroscopy (DRS) showed that increasing the calcination temperature from 400 to 900∘C resulted in change of photocatalytic activity under UV-Vis light.Moreover,...
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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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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Moisture Influence on Compressive Strength of Calcium Silicate Masonry Units–Experimental Assessment and Normative Calculations
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data.
PublicationW pracy przedstawiono analizę konstrukcji łożyska wzdłużnego turbiny wodnej. Łożysko zostało skonstruowane około 50 lat temu, a jego konstrukcja przewiduje kompensację termicznych odkształceń klocków. W analizie uwzględniono odkształcenia łożyska i wymianę ciepła w filmie smarowym i klockach łożyskowych. Poza obecną konstrukcją łożyska przeprowadzono również studium wpływu podstawowych parametrów konstrukcyjnych: grubości klocka...
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublicationFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublicationThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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Comparing N3-60 cascade exit angles obtained from tunnel measurements and numerical calculations
PublicationThe article compares the results of measurements performed in the aerodynamic tunnel at CUT and numerical simulation carried out for a plane cascade of N3-60 profiles. Comparing the measured and calculated results provides opportunities for assessing the range of systematic differences between simulation predictions and actual experimental results.
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JMATRIX - a package for relativistic J-matrix calculations in elastic scattering of electrons from model potentials
PublicationWe present a software package JMATRIX, consisting of two computer codes written in FORTRAN 95 and parallelized with OpenMP, implementing the so-called J-matrix method, applied to elastic scattering of electrons on the radial potential, vanishing faster than Coulomb one. In the J-matrix method, physical scattering problem is replaced by using well-defined model, which is solved analytically. Presented software implements both non-relativistic...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Comparative DEM calculations of fracture process in concrete considering real angular and artificial spherical aggregates
PublicationArtykuł omawia wyniki obliczeń numerycznych pękania dla betonu stosując metodę elementów dyskretnych (DEM). Beton był opisany jako materiał 4-fazowy i był poddany zginaniu. Zbadano wpływ kształtu kruszywa na proces pekania i na zalezność obciązenia od ugięcia. Wyniki dwuwymiarowe i trzywymiarowe porównano bezpośrednio z doświadczeniami. Wyniki pokazały duzy wpływ kształtu kruszywa na wyniki numeryczne.
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Buckling resistance of a metal column in a corrugated sheet silo - experiments and non-linear stability calculations
PublicationThe results of experimental and numerical tests of a single corrugated sheet silo column’s buckling resistance are presented in this study. The experiments were performed in a real silo with and without bulk solid (wheat). A very positive impact of the bulk solid on the column buckling resistance occurred. The experimental results were first compared to the buckling resistance calculated by Eurocode 3 formulae. The comparison revealed that...
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Novel binary mixtures of alkanolamine based deep eutectic solvents with water - thermodynamic calculation and correlation of crucial physicochemical properties
PublicationThis paper demonstrates the assessment of physicochemical and thermodynamic properties of aqueous solutions of novel deep eutectic solvent (DES) built of tetrabutylammonium chloride and 3-amino-1-propanol or tetrabutylammonium bromide and 3-amino-1-propanol or 2-(methylamino)ethanol or 2-(butylamino)ethanol. Densities, speeds of sound, refractive indices, and viscosities for both pure and aqueous mixtures of DES were investigated...
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The Effect of Surface Topography Feature Size Density and Distribution on the Results of a Data Processing and Parameters Calculation with a Comparison of Regular Methods
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Calculation of flatness errors formed on the tool during finishing machining by lapping. Second International Tribology Conference, SITC 2002.
PublicationPłaskość przedmiotów obrabianych zależy głównie od płaskości narzędzia stosowanego w docieraniu. Orientacja przedmiotu na docieraku musi być wyznaczona w celu określenia korelacji pomiędzy błędami płaskości obu powierzchni. Metoda wyznaczania błędów niepłaskości narzędzia przedstawiona została w referacie. Pokazane zostały przykładowe położenia przedmiotów o różnych kształtach na czynnej powierzchni docieraka z błędem wklęsłości.
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A new duty cycles calculation method in pulse width modulation for direct matrix converters based on the shape function concept
PublicationPaper presents a new approach to duty cycle calculation in pulse width modulation for direct matrix converters. The essence of the proposed method is the use of elementary shape function of finite element. The algorithm for calculating the duty cycles was reduced to simple operations on the coordinates of input and output voltage vectors without trigonometric functions.
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Calculation of silicon cell temperature of loaded photovoltaic module based on thermal coefficients for different weather conditions of Northern Poland
PublicationWydajność obciążonego modułu fotowoltaicznego zależy silnie od natężenia promieniowania słonecznego, temperatury otoczenia, prędkości wiatru i temperatury wewnętrznej składowych ogniw fotowoltaicznych. Sprawność konwersji fotowoltaicznej spada istotnie wraz z e wzrostem temperatury złącza p-n. Pomiar tej temperatury jest niemożliwy i oblicza się ją w oparciu o mierzoną wartość temperatury przedniej lub tylnej powierzchni modułu...
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Calculation of the Effects of Implementing a DSM Electricity Demand Management Strategy Using the Example of Analysis of Changes in the Power System Load
PublicationThe paper presents the impact of implementing Demand Side Management (DSM) solutions through proper management and control of the process of charging and discharging electric car batteries. As a result, the daily load curves were shaped so as to fill valleys and cut down peaks. Therefore, the implementation of power demand management solutions had a significant impact on the power system operation. The impact of DSM solutions manifested...
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Novel Binary Mixtures of Alkanolamine Based Deep Eutectic Solvents with Water—Thermodynamic Calculation and Correlation of Crucial Physicochemical Properties
PublicationThis paper demonstrates the assessment of physicochemical and thermodynamic properties of aqueous solutions of novel deep eutectic solvent (DES) built of tetrabutylammonium chloride and 3-amino-1-propanol or tetrabutylammonium bromide and 3-amino-1-propanol or 2-(methylamino)ethanol or 2-(butylamino)ethanol. Densities, speeds of sound, refractive indices, and viscosities for both pure and aqueous mixtures of DES were investigated...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublicationThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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High Pressure Synthesis versus Calcination – Different Approaches to Crystallization of Zirconium Dioxide
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Long-term air temperature variation in the Karkonosze mountains according to atmospheric circulation
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Investigations of the circulation effects in the structure using ferrite coupled slot-line section
PublicationW artykule przedstawiono badania cyrkulatora zrealizowanego w oparciu o magnesowaną wzdłużnie sekcję ferrytowych szczelinowych linii sprzężonych. Zaproponowane rozwiązanie pozwala na minimalizację rozmiarów układu cyrkulatora oraz na uzyskanie parametrów porównywalnych z dotychczas publikowanymi. W treści artykułu opisano kolejne etapy projektu. Wyniki numeryczne zweryfikowano eksperymentalnie. Pomierzony układ charakteryzował...
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TiO2 photoactivity in vis and UV light: The influence of calcination temperature and surface properties
PublicationPrzygotowano serię fotokatalizatorów w postaci tlenku tytanu (IV) kalcynowanych w różnych temperaturach od 350 do 750˚C. Charakterystyka fotokatalizatorów za pomocą metod XRD, UV-Vis/DRS, FTIR, XPS, BET oraz BJH wykazała, że próbka TiO2 aktywna w świetle widzialnym posiadała strukturę anatazu, powierzchnię właściwą ok. 200 m2/g, absorbowała światło o długości fali λ>400 nm oraz zawierała 10,1 % at. węgla (wiązanie C-C). Aktywność...
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Modeling of subarachnoid space width change caused by blood circulation in brain vessels
PublicationThe subarachnoid space is an anatomic space, lying in the central nervous system, between the arachnoid membrane and the pia mater. It is filled with cerebrospinal fluid, which protects and nourishes the brain. The pathological disorder of the subarachnoid space (i.e. increase or decrease of its width) a ects the nervous system. Therefore, it is important to diagnose the width changes of the subarachnoid space. One way to support...
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OBSERVATION OF THE THERMOSIPHON EFFECT IN THE CIRCULATION OF ACETONE AS WORKING FLUID IN MODERN COOLING SYSTEM
Publicationplants or computer server rooms has led to the demand for new and reliable methods for electronic cooling. Because of bigger and bigger power levels and miniaturization of the electronic devices, lack of free space in such a high heat flux. The increasing integration of electronic logy that supposed to be designed for high thermal performance, low mass, and able to work in harsh environments. In this paper presented a prototype...
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Prototype of an opto-capacitive probe for non-invasive sensing cerebrospinal fluid circulation
PublicationIn brain studies, the function of the cerebrospinal fluid (CSF) awakes growing interest, particularly related to studies of the glymphatic system in the brain, which is connected with the complex system of lymphatic vessels responsible for cleaning the tissues. The CSF is a clear, colourless liquid including water (H2O) approximately with a concentration of 99 %. In addition, it contains electrolytes, amino acids, glucose, and...
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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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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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Rotationally inelastic collisions of electrons with H2 and N2 molecules: converged space-frame calculations at low energies.
PublicationW pracy zostały obliczone przekroje czynne na rotacyjne wzbudzenia cząsteczek H2 i N2 w wyniku zderzeń z niskoenergetycznymi elektronami. Układ silnie sprzężonych równań został rozwiązany w laboratoryjnym układzie odniesienia przy pomocy algorytmu MVPA.
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A Comparison of Model Calculations of Ice Thickness with the Observations on Small Water Bodies in Katowice Upland (Southern Poland)
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Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
PublicationThe reaction of silicon disulfide with alkylphenols leads to tetraphenoxysilane, cyclodisilthiane and silanethiol. The products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH---π (X = C, S) whereas the intermolecular interactions are either very weak CH---π/CH---O contacts found in aryloxysilane...
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Influence of nonlinearities on the efficiency and accuracy of FEM calculations on the example of a steel build-up thin-walled column
PublicationDue to the increase of computing capabilities of standard processing units, it is possible to perform complex analyses, considering a number of nonlinearities, such as geometric, material and boundary (contact) even on personal computers. In the paper, the authors have analysed the efficiency and accuracy of standard PC’s FEM calculations performed in Abaqus CAE 2017 software on the example of a critical load assessment of a thin-walled...
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Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
PublicationW ostatnich latach zaproponowano szereg modeli typu implicit solvent, ktore bazują na bezpośrednim rozwiązaniu niejednorodnego równania Poissona w przestrzeni rzeczywistej. Modele te charakteryzują się elegancją, ponieważ wnęka, w której umieszczona jest molekuła substancji rozpuszczanej zdefiniowana jest bezpośrednio w funkcji gęstości elektronowej, a rozkład ładunku jest w sposób samouzgodniony polaryzowany dzięki reakcji dielektryka,...
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Non-Destructive Testing of the Longest Span Soil-Steel Bridge in Europe—Field Measurements and FEM Calculations
PublicationThe article describes interdisciplinary and comprehensive non-destructive diagnostic tests of final bridge inspection and acceptance proposed for a soil-steel bridge made of corrugated sheets, being the European span length record holder (25.74 m). As an effect of an original concept a detailed and precise information about the structure short-term response was collected. Periodic diagnostics of bridge deformations was done one...
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Density functional LCAO calculations of vibrational modes and phonon density of states in the strained single-layer phosphorene
PublicationThe paper presents an investigation of phosphorene under axial strain on the phonon density of states and vibrational modes. The studies were performed by means of density functional theory (DFT) within the linear combination of atomic orbitals (LCAO). The strained models were constructed using optimised supercell techniques. The vibrational mode spectra were estimated for strains applied for both the zigzag and armchair directions...
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Investigations of size effect in concrete at aggregate level - experiments and calculations results using discrete element method
PublicationSize effect is a fundamental phenomenon in concrete. It is characterised by decreasing strength and increasing brittleness of concrete with increasing size. The thesis includes experimental and theoretical elements. The main goal of the thesis were investigations of a size effect at the aggregate level by taking fracture into account with the discrete element method (DEM) for various failure modes. Comprehensive experiments on...
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Calculations of fracture process zones on meso-scale in notched concrete beams subjected to three-point bending.
PublicationW artykule przedstawiono wyniki numeryczne MES modelowanie belek betonowych z nacięciem na poziomie skali mezo. Beton został opisany na poziomie skali mezo jako stochastyczny materiał 3-składnikowy złożony z kruszywa, zaczynu cementowego oraz stref kontaktu. Obliczenia wykonano przy wykorzystaniu modelu degradacji sztywności z nielokalnym osłabieniem. Zbadano wpływ stochastycznego rozkładu kruszywa, średnicy, kształtu oraz zagęszczenia...
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Impact of agricultural farms on the environment of the Puck Commune: Integrated agriculture calculator—CalcGosPuck
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Sunshine duration and its variability in the main ridge of the Karkonosze Mountains in relation to with atmospheric circulation
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Mean annual and seasonal circulation patterns and long-term variability of currents in the Baltic Sea
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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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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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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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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...