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Wyniki wyszukiwania dla: FREE VOLUME THEORY
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The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Experimental investigation of free convection of glycol-Al2O3 nanofluid from horizontal tube
PublikacjaNanofluids came to be seen as a new generation of coolants, both in single- and two phase systems. Furthermore, nanofluids or nanocomposites may be used as a media in a thermal energy storage (TES) in such systems as sensible heat storage (SHS) and phase change materials (PCM). In the SHS systems the dominating mechanism of the heat transfer is natural convection. However, in the literature only a few investigations of free convection...
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EXPERIMENTAL INVESTIGATION OF FREE CONVECTION OF GLYCOL-Al2O3 NANOFLUID FROM HORIZONTAL TUBE
PublikacjaNanofluids came to be seen as a new generation of coolants, both in single- and two phase systems. Furthermore, nanofluids or nanocomposites may be used as a media in a thermal energy storage (TES) in such systems as sensible heat storage (SHS) and phase change materials (PCM). In the SHS systems the dominating mechanism of the heat transfer is natural convection. However, in the literature only a few investigations of free convection...
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Determination of Butyltin Species in Sea Water Samples Using Solid Phase Extraction Followed by Liquid Chromatography - Tandem Mass Spectrometry
PublikacjaReverse phase liquid chromatography (RP-HPLC)-electrospray ionization-tandem mass spectrometry (ESI-MS-MS) was evaluated for the analysis of TBT using solid phase extraction as sample preparation method. TBT was extracted from acidified water samples (spiked with tripropyltin as internal standard) using reversed phase polymeric Strata-X cartridges. Analytes were eluted from cartridges using acetonitrile-water mixture and the volume...
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The Comparison of the Crypto- and Fiat Currencies’ Exchange Rate Volatility in The Years 2015–2017
PublikacjaThe article describes the issues related to exchange rate volatility of crypto- and fiat currencies. The first part presents the issue of exchange rate volatility as well as methods of its evaluation and criteria of the conducted research. In the next part the author presented the essence of currencies and the main currency i.e. fiat money in the global economy in terms of the volume of transactions on the FOREX market. Then the...
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Improvement of derivatized amino acid detection sensitivity in micellar electrokinetic capillary chromatography by means of acid-induced pH-mediated stacking technique
PublikacjaDerivatization is a frequently used sample prepara-tion procedure applicable to the enhancement of analyte de-tection sensitivity. Amino acids mostly require derivatization prior to electrophoretic or chromatographic analysis, especial-ly if spectrophotometric detection is used. This study presents an on-line preconcentration technique for derivatized amino acids. The sensitivity of the method was improved by the utilization of...
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Multi-objective design optimization of antennas for reflection, size, and gain variability using kriging surrogates and generalized domain segmentation
PublikacjaCost-efficient multi-objective design optimization of antennas is presented. The framework exploits auxiliary data-driven surrogates, a multi-objective evolutionary algorithm for initial Pareto front identification, response correction techniques for design refinement, as well as generalized domain segmentation. The purpose of this last mechanism is to reduce the volume of the design space region that needs to be sampled in order...
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Precipitation of Spherical Vaterite Particles via Carbonation Route in the Bubble Column and the Gas-Lift Reactor
PublikacjaSpherical vaterite particles were produced by carbonation of calcium chloride solution with addition of ammonia to facilitate CO2 absorption. Synthesis of calcium carbonate was carried out in a bubble column or gas-lift reactor. The course of the reaction was monitored by pH measurements. Precipitated solids were analyzed by Fourier-transformed infrared spectroscopy, x-ray powder diffraction and scanning electron microscopy, and...
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Numerical Study of Turbulent Flow and Heat Transfer of Nanofluids in Pipes
PublikacjaIn this work, Nusselt number and friction factor are calculated numerically for turbulent pipe flow (Reynolds number between 6000 and 12000) with constant heat flux boundary condition using nanofluids. The nanofluid is modelled with the single-phase approach and the simulation results are compared with experimental data. Ethylene glycol and water, 60:40 EG/W mass ratio, as base fluid and SiO2 nanoparticles are used as nanofluid...
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Thermoplastic polyurethanes derived from petrochemical or renewable resources: A comprehensive review
PublikacjaThermoplastic polyurethanes (TPUs) materials are obtained by the reaction of polyol (ether-, ester-, and carbonate-based diols with average molecular weight in the range from 1,000 to 3,000 g/mol) with aliphatic or aromatic diisocyanates. Synthesized materials consist of the hard and soft segments which are separated in different level. All mechanical and thermal properties of TPUs depend on the chemical structure of used monomers,...
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Novel sorptive extraction techniques in bioanalysis evaluated by Blue Applicability Grade Index: The paradigm of fabric phase sorptive extraction and capsule phase microextraction
PublikacjaFabric phase sorptive extraction (FPSE) and capsule phase microextraction (CPME) are two sol-gel derived microextraction techniques that emerged in the last decade towards the minimization of the environmental impact of conventional sample preparation approaches. Complementary to the well-established green metric tools, Blue Applicability Grade Index (BAGI) was recently proposed for the evaluation of method’s practicability. In...
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Web-based 3D processing and dissemination of multibeam sonar data
PublikacjaThe continuous detailed surveys of the various water bodies over time produce a large and ever-increasing volume and density of underwater sounding data. Three-dimensional data, such as those obtained by multibeam sonar systems, are quite complex to manage, and thus their growing numbers increase the pressure on development of new solutions dedicated to processing them. This paper presents a concept system for web-based dissemination...
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EXAMINATION OF SOL-GEL DERIVED HYDROXYAPATITE ENHANCED WITH SILVER NANOPARTICLES USING OCT AND RAMAN SPECTROSCOPY
PublikacjaHydroxyapatite (HAp) has been attracting widespread interest in medical applications. In a form of coating, it enables to create a durable bond between an implant and surrounding bone tissues. With addition of silver nanoparticles HAp should also provide antibacterial activity. The aim of this research was to evaluate the composition of hydroxyapatite with silver nanoparticles in a non-destructive and non-contact way. For control measurements...
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The Influence of Water and Mineral Oil on Pressure Losses in Hydraulic Motor
PublikacjaIn this paper, pressure losses in hydraulic motor supplied with water and mineral oil (two liquids that have significantly different viscosity and lubricating properties) are described and compared. The experimental tests were conducted using a hydraulic satellite motor that is dedicated to working with different liquids, including water. The methodology of measuring the pressure drop in internal channels of this motor is also...
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublikacjaPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Tin Oxide Encapsulated into Pyrolyzed Chitosan as a Negative Electrode for Lithium Ion Batteries
PublikacjaTin oxide is one of the most promising electrode materials as a negative electrode for lithium-ion batteries due to its higher theoretical specific capacity than graphite. However, it suffers lack of stability due to volume changes and low electrical conductivity while cycling. To overcome these issues, a new composite consisting of SnO2 and carbonaceous matrix was fabricated. Naturally abundant and renewable chitosan was chosen...
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Automation of the Road Gate Operations Process at the Container Terminal—A Case Study of DCT Gdańsk SA
PublikacjaThe future increased terminal capacity will result in more container movement through the road complex and rail siding, which are one of the most critical areas (potential bottlenecks) in the container terminal. Truck turnaround time is one of the major factors that customers take into account while deciding how many container volumes they will handle through the container terminal. To enable to optimize increased traffic with...
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Evaluation and start-up of an electro-Fenton-sequencing batch reactor for dairy wastewater treatment
PublikacjaThis study examined the performance of an integrated wastewater (WW) treatment system, namely an electro-Fenton (EF)-sequencing batch reactor (SBR), for dairy industry WW. The EF process was used as the first stage of the SBR. It degrades bio-refractory compounds via advanced oxidation processes, thereby resulting in the formation of simple biodegradable intermediates. Several factors, including the hydraulic retention time (HRT),...
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On the production of electricity in Poland using a geothermal binary power plant - A thermodynamic overview - Part I
PublikacjaPoland has a significant potential of geothermal energy. However, the high-temperature sources that are needed to drive power plants are found in relatively few places. Therefore, the objective of this paper is to consider any location in the northern part of Poland as a possible place to build a binary power plant. A scientific research was confirmed the existence of an elevated temperature gradient in this region. The hot rocks...
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Seashore sediment and water chemistry at the Admiralty Bay (King George Island, Maritime Antarctica) – geochemical analysis and correlations between the concentrations of chemical species
PublikacjaThis study covers water and sediment chemical characteristics by the western shore of Admiralty Bay (King George Island, Antarctica) in 2016. Chemical processes between sediment and water have been described based on the determination of ions, metals, non-metals, and TOC concentrations. Rock weathering is an important source of Fe, Ni, Co, Al in the seashore area. The PCA shows the impact of acidification in the release metals...
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Thermodynamic study of binary mixtures of toluene with ionic liquids, 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, 1-hexyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide and 1-butylpyridinium bis(trifluoromethylsulfonyl)imide
PublikacjaDensities, refractive indices and viscosities at 293.15, 298.15, 303.15, 308.15 and 313.15 K of binary mixtures of toluene with 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, 1-hexyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide and 1-butylpyridinium bis(trifluoromethylsulfonyl)imide have been measured over the miscible region at p = 0.1 MPa. From the experimental data, values of excess molar volume,...
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Fish gelatin films containing aqueous extracts from phenolic-rich fruit pomace
PublikacjaThe aim of the work was to study the feasibility of using aqueous extracts from rowanberry, blue-berried honeysuckle, and chokeberry pomace for the formulation of fish gelatin films with antioxidant and antimicrobial activity as well as improved mechanical and water barrier properties. The predominant phenolic components in rowanberry and chokeberry extracts were hydroxycinnamates, and in blue-berried honeysuckle extract antho cyanins. Although...
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Study of nanomechanical properties of (1-y)BST-yMgO thin films
PublikacjaIn the present study thin films of MgO – modified Ba0.6Sr0.4TiO3 (BST60/40) solid solution were prepared by the sol-gel-type chemical solution deposition method on stainless steel substrates. A multilayer spin-coating approach was utilized for the Ba0.6Sr0.4TiO3-MgO thin film deposition with subsequent thermal annealing at T=650-750C. Dried BST60/40-MgO gel powders were studied with thermogravimetric and differential thermal analysis...
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Hydraulic resistance analyses of selected elements of the prototype Stirling engine
PublikacjaThe paper presents the results of simulation tests of hydraulic resistance and temperature distribution of the prototype Stirling alpha engine supplied with waste heat. The following elements were analyzed: heater, regenerator and cooler. The engine uses compressed air as a working gas. Analyses were carried out for three working pressure values and different engine speeds. The work was carried out in order to optimize the configuration...
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A New Microwave Ceramic – Polymer Composite with 0-3 Connectivity
PublikacjaGoal of the present research was to fabricate and study two-phase BiNbO4//PVDF composites with 0-3 connectivity. Such composite consists of there-dimensionally connected polymer matrix loaded with dielectric ceramic particles. In the present case BiNbO4 powder acted as an active phase (dispersed phase) whereas polyvinylidene fluoride (PVDF) acted as a non-active (passive) phase (matrix). BiNbO4//PVDF composites with the volume...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublikacjaThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Tolerance-Aware Optimization of Microwave Circuits by Means of Principal Directions and Domain-Restricted Metamodels
PublikacjaPractical microwave design is most often carried out in the nominal sense. Yet, in some cases, performance degradation due to uncertainties may lead to the system failing to meet the prescribed specifications. Reliable uncertainty quantification (UQ) is therefore important yet intricate from numerical standpoint, especially when the circuit at hand is to be evaluated using electromagnetic (EM) simulation tools. Tolerance-aware...
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Calibration-Free Single-Anchor Indoor Localization Using an ESPAR Antenna
PublikacjaIn this paper, we present a novel, low-cost approach to indoor localization that is capable of performing localization processes in real indoor environments and does not require calibration or recalibration procedures. To this end, we propose a single-anchor architecture and design based on an electronically steerable parasitic array radiator (ESPAR) antenna and Nordic Semiconductor nRF52840 utilizing Bluetooth Low Energy (BLE)...
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Hunting for the Magnesium(I) Species: Formation, Structure, andReactivity of some Donor-Free Grignard Compounds
PublikacjaMagnesium bromide radicals have to be prepared as high-temperature molecules and trapped as a metastable solution because a seemingly simple reduction of donor-free Grignard compounds failed. However, the essential role of magnesium(I) species during the formation of Grignard compounds could be demonstrated experimentally.
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Symmetry-Breaking Bifurcation for Free Elastic Shell of Biological Cluster, Part 2
PublikacjaWe will be concerned with a two-dimensional mathematical model for a free elastic shell of biological cluster. The cluster boundary is connected with its kernel by elastic links. The inside part is filled with compressed gas or fluid. Equilibrium forms of the shell of biological cluster may be found as solutions of a certain nonlinear functional-differential equation with several physical parameters. For each multiparameter this...
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New matrix-free reference material for ethene in the form of optical fibres
PublikacjaReference materials are indispensable in the qualitycontrol and quality assurance of analytical measurements. Onenovel approach to the generation of standard gaseous mixturesof toxic, reactive, volatile, labile, and malodorous substancesinvolves thermal decomposition or rearrangement, under definedtemperature conditions, of compounds immobilized, bychemical bonding, on the surface of an appropriate carrier torelease specific amounts...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublikacjaThis 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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Ab initio and density functional theory calculations of proton affinities for volatile organic compounds
PublikacjaThe Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets and the density function theory-B3LYP have been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for volatile organic compounds. Calculated values of proton affinities are compared with experimental data.
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Estimation of Failure Initiation in Laminated Composites by means of Nonlinear Six-Field Shell Theory and FEM
PublikacjaThe monography deals with the problem of failure initiation in thin laminated composites. Known techniques of laminate structures modelling are briefly characterised. Eventually, shell based approach is chosen for the purpose of the description of the composite structures behaviour, as it predicts their deformation and states of stress effectively in a global sense. The nonlinear six parameter shell theory (6p theory) with asymmetric...
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Survivability analysis of scale-free networks
PublikacjaPraca dotyczy aspektów złośliwej kompromitacji stacji sieciowych poprzez epidemie wirusów komputerowych oraz ataki hackerskie. Opisano nowy autorski model analizy przeżywalności atakowanych sieci bezskalowych i ocenę metod zabezpieczeń. Pokazano wyniki modelowania efektywności środków powstrzymujących epidemie wirusów, polityk filtracji w ścianach ogniowych, efektywności blokowania adresów. Wszystkie wyniki są oryginalne i publikowane...
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POLFEL - Free Electron Laser in Poland
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Free vibration of truncated-cone columns
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Covariance approach to the free photon field
PublikacjaWprowadziliśmy teorię fotonu poprzez tą samą zasadę, co dla pojedynczej czą-stki w kwantowej mechanice używając C*-algebraicznego podejścia kowariantychukładów.
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Free Vibration of Flexomagnetic Nanostructured Tubes Based on Stress-driven Nonlocal Elasticity
PublikacjaA framework for the flexomagneticity influence is here considered extending the studies about this aspect on the small scale actuators. The developed model accommodates and composes linear Lagrangian strains, Euler-Bernoulli beam approach as well as an extended case of Hamilton’s principle. The nanostructured tube should subsume and incorporate size effect; however, for the sake of avoiding the staggering costs of experiments,...
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Dempster-shafer theory-based trust and selfishness evaluation in mobile ad hoc networks
PublikacjaThe paper addresses the problem of selfishness detec-tion in mobile ad hoc networks. It describes an approach based on Dempster-Shafer theory of evidence. Special attention is paid to trust evaluation and using it as a metric for coping with (weighted) recommendations from third-party nodes. Efficiency and robustness of the pre-sented solution is discussed with an emphasis on resil-iency to false recommendations.
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Offshore surface waters of Antarctica are free of microplastics, as revealed by a circum-Antarctic study
PublikacjaIn 2018, during a circum navigation of Antarctica below 62° S by the sailing boat Katharsis II, the presence of plastics was investigated with surface sampling nets at ten evenly spaced locations (every 36° of longitude). Although fibres that appeared to be plastic (particles up to 2 cm) were found in numbers ranging from 1 particle (0.002 particles per m3) to 171 particles (1.366 particles per m3) per station, a Fourier-transform...
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Effect of slag coal ash and foamed glass on the mechanical properties of two-stage concrete
PublikacjaTwo-stage concrete (TSC) is known by various names such as colcrete, Polcrete, preplaced aggregate concrete and prepacked concrete. It is different from traditional concrete in two fundamental ways, namely method of construction and mix proportion. Two-stage concrete (TSC) is defined as firstly, coarse aggregates are placed into the formwork and grout is applied to fill in the between coarse aggregate particles voids. Secondly,...
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Analytical predictions for the buckling of a nanoplate subjected to non-uniform compression based on the four-variable plate theory
PublikacjaIn the present study, the buckling analysis of the rectangular nanoplate under biaxial non-uniform compression using the modified couple stress continuum theory with various boundary conditions has been considered. The simplified first order shear deformation theory (S-FSDT) has been employed and the governing differential equations have been obtained using the Hamilton’s principle. An analytical approach has been applied to obtain...
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Buckling Analysis of a Micro Composite Plate with Nano Coating Based on the Modified Couple Stress Theory
PublikacjaThe present study investigates the buckling of a thick sandwich plate under the biaxial non-uniform compression using the modified couple stress theory with various boundary conditions. For this purpose, the top and bottom faces are orthotropic graphene sheets and for the central core the isotropic soft materials are investigated. The simplified first order shear deformation theory (S-FSDT) is employed and the governing differential...
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CMS Physics Technical Design Report, Volume II: Physics Performance
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Volume efficiency loss in axial pumps caused by working fluid compressibility.
PublikacjaPrzedstawiono teoretyczną analizę wpływu ściśliwości cieczy roboczej konstrukcji mechanizmu rozrządu pompy wielotłoczkowej osiowej na straty energetyczne w przestrzeni martwej. Podano wyniki uzyskane dla typowych konstrukcji.
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SUBJECTIVE PERCEPTION OF MUSIC GENRES IN THE FIELD OF MUSIC INFORMATION RETRIEVAL SYSTEMS
PublikacjaThe aim of this paper is to evaluate the relationship between perception of music genres and subjective features of music that can be assigned to them. For this purpose a group of subjective features such as loudness, melody, rhythm, volume, instrumentation was chosen to describe music genres. A group of 30 listeners with normal hearing, ranging from 20 to 40, was created. Each sub-ject participating in listening tests was asked...
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Numerical study of turbulent flow and heat transfer of nanofluids in pipes
PublikacjaIn this work, Nusselt number and friction factor are calculated numerically for turbulent pipe flow (6 000 < Re < 12 000) with constant heat flux boundary condition using nanofluids. The nanofluid is modelled with the single-phase approach and the simulation results are compared with experimental data of Vajjha et al. [1]. Ethylene glycol and water, 60:40 EG/W mass ratio, as base fluid and SiO2 nanoparticles are used as nanofluid...
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Turbulence model evaluation for numerical modelling of turbulent flow and heat transfer of nanofluids
PublikacjaIn this work, Nusselt number and friction factor are calculated numerically for turbulent pipe flow (Reynolds number between 6000 and 12000) with constant heat flux boundary condition using nanofluids. The nanofluid is modelled with the single-phase approach and the simulation results are compared with experimental data. Ethylene glycol and water, 60:40 EG/W mass ratio, as base fluid and SiO2 nanoparticles are used as nanofluid...
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Method for the simultaneous determination of monoaromatic and polycyclic aromatic hydrocarbons in industrial effluents using dispersive liquid-liquid microextraction with GC-MS
PublikacjaWe present a new method for simultaneous determination of 22 monoaromatic and polycyclic aromatic hydrocarbons in postoxidative effluents from the production of petroleum bitumen using dispersive liquid-liquid microextraction coupled to gas chromatography and mass spectrometry. The eight extraction parameters including the type and volume of extraction and disperser solvent, pH, salting out effect, extraction and centrifugation...