Wyniki wyszukiwania dla: THEORETICAL MODEL
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Empirical verification in industrial conditions of fracture mechanics models of cutting power prediction
PublikacjaA comparison of experimental results obtained in the industrial conditions at a sawmill located in the Baltic Natural Forest Region (PL) and theoretical cutting power consumption forecasted with the models which include work of separation (fracture toughness) in addition to plasticity and friction has been described. In computations of cutting power consumption during rip sawing of Scots pine wood (Pinus sylvestris L.) values of...
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Design and experimental validation of a single-stage PV string inverter with optimal number of interleaved buck-boost cells.
PublikacjaIncreasing converter power density is a problem of topical interest. This paper discusses an interleaved approach of the efficiency increase in the buck-boost stage of an inverter with unfolding circuit in terms of losses in semiconductors, output voltage ripples and power density. Main trends in the power converter development are reviewed. A losses model was designed and used for the proposed solution to find an optimal number...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - microsphere inspection s.4
Dane BadawczeApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - microsphere inspection s.5
Dane BadawczeApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - microsphere inspection s.3
Dane BadawczeApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Migration of container terminals as their natural process of evolution: Case study of Gdańsk and Gdynia ports
PublikacjaThe paper proposes a theoretical model of container terminals and container port development, based on the life cycle theory, threshold theory and catastrophe theory, and in references to Kuznets' swings (interpreted as waves of infrastructural investments), and Kondratiev long economic waves. The aim of this model is to explain the development process of a container terminal and a port within one technological generation, as...
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Modelling study of flow boiling heat transfer of perspective fluids for refrigeration technology
PublikacjaThere is a gap of knowledge on flow boiling at high saturation temperatures and higher values of reduced pressure. Thus far, the in-house developed semi-empirical model for flow boiling and flow condensation showed a satisfactory accuracy for calculations for various refrigeration fluids for a wide scope of reduced pressures. This study presents results of calculations of heat transfer coefficient of perspective refrigeration fluids,...
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Accelerated Gradient-Based Optimization of Antenna Structures Using Multi-Fidelity Simulations and Convergence-Based Model Management Scheme
PublikacjaThe importance of numerical optimization has been steadily growing in the design of contemporary antenna structures. The primary reason is the increasing complexity of antenna topologies, [ a typically large number of adjustable parameters that have to be simultaneously tuned. Design closure is no longer possible using traditional methods, including theoretical models or supervised parameter sweeping. To ensure reliability, optimization...
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Comparison of predictive methods for flow boiling heat transfer in conventional channels and minichannels - the effect of reduced pressure
PublikacjaIn the paper are presented the results of follow on studies from [1]–[3] using authors own model to predict heat transfer coefficient during flow boiling. The model has been tested against a large selection of experimental data collected from various researchers to investigate the sensitivity of the in-house developed model. The collected experimental data came from various studies from literature and were conducted for the full...
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Experimental and theoretical studies on the photodegradation of 2-ethylhexyl 4-methoxycinnamate in the presence of reactive oxygen and chlorine species
Publikacja2-Ethylhexyl 4-methoxycinnamate (EHMC) is one of the most commonly used sunscreen ingredient. In this study we investigated photodegradation of EHMC in the presence of such common oxidizing and chlorinating systems as H2O2, H2O2/HCl, H2O2/UV, and H2O2/HCl/UV. Reaction products were detected by gas chromatography with a mass spectrometric detector (GC-MS). As a result of experimental studies chloro-substituted 4-methoxycinnamic...
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The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods
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Synthesis, physicochemical and theoretical studies on new rhodium and ruthenium dimers. Relationship between structure and cytotoxic activity
PublikacjaTwo dimeric compounds of the general formulae (Et3NH)2[Rh2(μ2-L)4Cl2] (1) (where L = thiophene-2-carboxylate) and [((η6-p-cymene)Ru)2(μ-Cl)3]PF6 (2) have been synthesized using a new method. The unique anionic complex 1 (space group P bca) has octahedral coordination in which the equatorial positions are occupied by the oxygen atoms of four thiophene-2-carboxylates in a paddle wheel fashion. In complex 2 (space group ), each Ru(II)...
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Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublikacjaABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
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Experimental and theoretical analyses of the nonlinear optical effects in magnesium and copper co-doped zinc oxide nanorods
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Steroidal Molecular Rotors with 1,4-Diethynylphenylene Rotators: Experimental and Theoretical Investigations Toward Seeking Efficient Properties
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublikacjaThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Teoretyczny opis metody pomiaru chwilowego widma impedancyjnego. Theoretical description of the measuring of instantenous impedance spectra
PublikacjaPrzedstawiony został teoretyczny opis wyznaczania chwilowego widma impedancyjnego. Połączenie szumu pseudo-białego oraz metody krótkoczasowej transformacji Fouriera pozwala na wyznaczenie zmian widma impedancyjnego w funkcji czasu. Teoretyczne podstawy nowej metody pomiarowej wskazują na możliwość zastosowania jej do procesów niestacjonarnych.
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Sliding bearings with sintered bronze bush lubricated by contaminated water with solid particles – Theoretical and experimental studies
PublikacjaSliding journal bearings lubricated with water coming directly from the environment are a solution used in shipbuilding, pumps and hydropower. However, the working fluid or surrounding water cannot always be filtered because of design limitations, which often causes the problem of premature wear of these sensitive bearings. The research conducted made it possible to assess the wear of sliding bearings lubricated with water containing...
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Fourier transform infrared spectroscopic and theoretical study of water interactions with glycine and its N-methylated derivatives
PublikacjaZbadano hydratację glicyny i jej metylowych pochodnych: N-metyloglicyny (NMG), N,N-dimetyloglicyny (DMG) i N,N,N-trimetyloglicyny (TMG) przy wykorzystaniu spektroskopii FTIR, z zastosowaniem cząsteczki HDO jako sondy molekularnej. Ilościowa wersja metody widm różnicowych pozwoliła na wyizolowanie widma wody zaburzonej przez substancję rozpuszczoną. Wyniki widmowe zostały skonfrontowane z obliczeniami teoretycznymi w ramach teorii...
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Theoretical and experimental investigation of low-noise optoelectronic system configurations for low-coherent optical signal detection
PublikacjaW artykule przedstawiono wyniki teoretycznej i eksperymentalnej analizy konfiguracji niskokoherencyjnego układu detekcji sygnałów optycznych. Zaprezentowano zaprojektowany układ detekcji optycznych sygnałów niskokoherencyjnych, który pozwala na pracę w konfiguracji zrównoważonej i niezrównoważonej, co umożliwia porównanie parametrów obu konfiguracji.
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Self-advocacy of a person with a disability in the dual role of paid worker and volunteer: Theoretical considerations and a case study
PublikacjaThe changing models of disability influence the way people with disabilities participate in social life, and how they can transform their life and environment. Such participation may take the form of work and volunteering, as well as participation in self-advocacy movements. This paper aims to explore how a woman with hearing impairment perceives her dual role as a regular worker and voluntary self-advocate within one organization...
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The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods
PublikacjaWe present a comprehensive experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of dichloromethane, CH 2 Cl 2 , with absolute cross sections determined for the full 5.8–10.8 eV energy-range. The calculations on the vertical excitation energies and oscillator strengths were performed using the equation-of-motion coupled cluster method, restricted to the single and double excitations level (EOM-CCSD), and...
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Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions
PublikacjaAg-based plasmonic nanostructures were manufactured by thermal annealing of thin metallic films. Structure and morphology were studied using scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopy (HR-TEM) and X-ray photoelectron spectroscopy (XPS). SEM images show that the formation of nanostructures is influenced by the initial layer thickness as well as the...
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Site-to-site distance distribution in flexible molecules: theoretical evaluation of the donor and/or acceptor fluorescence decay function
PublikacjaPrzedstawiono wyrażenie teoretyczne opisujące zależność funkcji zaniku fluorescencji od rozkładu odległości P(r) pomiędzy donorami i akceptorami w giętkich molekułach dwuchromoforowych. Wyrażenie uwzględnia wiekoeksponencjalny zanik izolowanych donorów i akceptorów, a także możliwość niekompletnego oznakowania molekuł akceptorami. Przyjęto, że względne zmiany odległości donorów i akceptorów w czasie życia fluorescencji donora mogą...
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New Generation of Water lubricated Foil bearing - Numerical Models and Experimental Verification
PublikacjaIn the paper a new idea of foil water lubricated bearing and methodology of hydrodynamic characteristics calculations is presented. To assesses the theoretical characteristics of these bearings two different computer models were built. First is structural model coupled with fluid model. It takes into account: fluid flow in the deformed fluid gap, specific design of bearing support and friction in bearing support. The second is...
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Analytical Modelling of the Multicell Piezoelectric Motor Based on Three Resonance Actuators
PublikacjaThis paper presents analytical model of the multicell piezoelectric motor. The results, obtained in the field of piezoelectric motors, have pointed out that these motors have potentially high possibilities in the future of special applications. The studied multicell piezoelectric motor have a stator using three rotating mode actuators. A theoretical analysis of operating principle of the rotating mode motor has been described....
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Rethinking non-governmental organizations – at the crossroad of economics and civil society
PublikacjaThe article aims to close the existing knowledge gaps, show why non‑governmental organizations are founded and maintained, and elaborate and systematize the existing knowledge through an analysis of the existing subdisciplines within economics, laying the groundwork for the economics of non‑governmental organizations. The article was written based on a structured literature review with an approach similar to the grounded theory...
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Influence of Properties of Hydraulic Fluid on Pressure Peaks in Axial Piston Pumps’ Chambers
PublikacjaThe article concentrates on the research of the pressure peaks in a working chamber of an axial piston pump. The main focus of the article is the influence of fluid properties on the pressure peaks value. Experimental and analytical methods were used to determine the impact of the fluid density, viscosity, compressibility and aeration. The article describes the pressure peak generation process and explains the theoretical basis...
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Microstructure and Mechanical Properties of Carboxylated Nitrile Butadiene Rubber/Epoxy/XNBR-grafted Halloysite Nanotubes Nanocomposites
PublikacjaThe effect of various amounts of carboxylated nitrile butadiene rubber (XNBR) functionalized halloysite nanotubes (XHNTs) on the cure characteristics, mechanical and swelling behavior of XNBR/epoxy compounds was experimentally and theoretically investigated. The morphology of the prepared XNBR/epoxy/XHNTs nanocomposites was imaged using scanning electron microscopy (SEM). The effects of various XNBR-grafted nanotubes on the damping...
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Prospects in elongation of railway transition curves
PublikacjaThe paper presents an analysis of the elongation of transition curves in relation to railway track alignment correction and modernisation. The analysis is based on numerical computations for a wide range of parameters describing a typical railway geometrical layout with transition curves. The differences between the horizontal ordinates of the existing layout and the layout with the elongated transition curves are evaluated and...
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CeIr3: superconductivity in a phase based on tetragonally close packed clusters
PublikacjaWe present the crystallographic analysis, superconducting and spectroscopic characterization, and theoretical modeling of CeIr3. Lattice parameters a = 5.2945(1) Å and c = 26.219(1) Å are found for the R-3m symmetry crystal structure, which are close to the literature values. CeIr3 is a moderate type-II superconductor (κ GL = 17, λ e–p = 0.65) below 2.5 K. Ce ions exhibit a strongly intermediate valence character as evidenced by...
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Efficacy of coping with work-related stress by firemen
PublikacjaThe aim of this study was efficacy of coping with work-related stress by firemen with reference to subjective health evaluation. Theoretical model of process of stress by Lazarus was applied. The group consistent of 230 line-duty firemen. Participation in traumatic events and sense of coherence both directly and indirectly, by stress, affected the health among firemen. In stress confrontation a wider array of task and emotional...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 130 Celsius degrees
Dane BadawczeApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 110 Celsius degrees
Dane BadawczeApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 120 Celsius degrees
Dane BadawczeApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Measurement spectrum obtained with the use of ZnO coated microsphere-based fiber-optic sensor - 100 Celsius degrees
Dane BadawczeApplication of a microsphere-based fiber-optic sensor with 200 nm zinc oxide (ZnO) coating, deposited by Atomic Layer Deposition (ALD) method, for temperature measurements between 100°C and 300°C, is presented. The main advantage of integrating a fiber-optic microsphere with a sensing device is the possibility of monitoring the integrity of the sensor...
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Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol
PublikacjaThe electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms...
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FEM modelling of stress and strain distribution in weld joints of steel sandwich panels
PublikacjaThe development of laser welding technology has enabled the mass production of thin-walled structures, including steel sandwich panels. The technology of joining plating panels with stiffeners by welding allows us to create joints with a specific geometry and material properties. In comparison with other types of joints, laser welds are characterized by their specific behaviour under cyclic load and, as a consequence, a different...
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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...
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Modelling of Longitudinal Elastic Wave Propagation in a Steel Rod Using the Discrete Element Method
PublikacjaThe paper deals with the issue of modelling elastic wave propagation using the discrete element method (DEM). The case of a longitudinal wave in a rod with a circular cross-section was considered. A novel, complex algorithm consisting of the preparation of models and simulation of elastic waves was developed. A series of DEM models were prepared for simulations, differing in discretisation and material parameters. Additional calculations...
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Simple SIR models with Markovian control
PublikacjaWe consider a random dynamical system, where the deterministic dynamics are driven by a finite-state space Markov chain. We provide a comprehensive introduction to the required mathematical apparatus and then turn to a special focus on the susceptible-infected-recovered epidemiological model with random steering. Through simulations we visualize the behaviour of the system and the effect of the high-frequency limit of the driving...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe 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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Theoretical Studies on the Structure, Stability, Ability To Undergo Internal Transformations, and Tautomerization, as Well as Reactivity, of H2PPH2 and HPPH3 Molecules
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Spectroscopic and theoretical investigation into substituent- and aggregation-related dual fluorescence effects in the selected 2-amino-1,3,4-thiadiazoles
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Solution conformational study of Scyliorhinin I analogues with conformational constraints by two-dimensional NMR and theoretical conformational analysis
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Use of NMR and Fluorescence Spectroscopy as well as Theoretical Conformational Analysis in Conformation-activity Studies of Cyclic Enkephalin Analogues
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Photophysical properties of 3-[2-(N-phenylcarbazolyl)benzoxazol-5-yl]alanine derivatives – experimental and theoretical studies
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Theoretical analysis of heat transfer between a liquid layer formed by an impinginf gas liquid jet AND a solid surface
PublikacjaHeat transfer phenomenon between a horizontal solid surface and a liquid layer created on a surface by an axisymmetrical liquid gas impinging jet has been analysed. The analytical treatment of the phenomenon is devoted to the area whose diameter is lower than the diameter of the hydraulic jump. W pracy przedstawiono teoretyczną analizę wymiany ciepła pomiędzy warstwą cieczy a stałą powierzchnią po której przepływa.
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Experimental validation of the theoretical analysis of heat transfer between a liquid layer formed by an impinging jet and a solid surface
PublikacjaPrzedstawiono wyniki badań eksperymentalnych wymiany ciepła między poziomą powierzchnią a przepływająca po niej warstwa cieczy utworzoną z napływającej strugi gazowo-cieczowej. Wyniki badań eksperymentalnych porównano z modelem teoretycznym zjawiska.