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Wyniki wyszukiwania dla: AB INITIO CALCULATIONS,ASTROCHEMISTRY,POTENTIAL ENERGY SURFACES
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Deep learning for ultra-fast and high precision screening of energy materials
PublikacjaSemiconductor materials for energy storage are the core and foundation of modern information society and play important roles in photovoltaic system, integrated circuit, spacecraft technology, lighting applications, and other fields. Unfortunately, due to the long experiment period and high calculation cost, the high-precision band gap (the basic characteristic parameter) of semiconductor is difficult to obtain, which hinders the...
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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Elastic scattering of electrons from chloroform
PublikacjaWe present experimental and theoretical cross sections for elastic electron scattering from CHCl3. This is an important target because of its relevance to environmental chemistry and the plasma etching industry as a source of chlorine radicals. The experimental results were obtained at incident electron energies ranging from 0.5 to 800 eV in the 10deg-130deg scattering angle range. Theoretically, the scattering cross sections in...
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Practical Eco-Driving Strategy for Suburban Electric Multiple Unit
PublikacjaIn this paper, a practical approach to velocity profile optimization for electric multiple unit was presented. The study focuses on a case of fast urban railway, which is a popular mean of transport across Tricity, Poland. Based on observations and measurements, a potential for improvement of energy efficiency by modifying the speed profile was recognized. In order to conduct necessary calculations, simulation model of railway...
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Charge Distribution and Hyperfine Interactions in GdBa2Cu3O7 from First Principles
PublikacjaW rozdziale przedstawiono wyniki obliczeń "z zasad pierwszych" (''ab initio'') struktury elektronowej, rozkładu ładunku i struktury nadsubtelnej, w szczególności gradientu pola elektrycznego (EFG) i składnika kontaktowego pola nadsubtelnego (HFF), nadprzewodnika wysokotemperaturowego o wzorze GdBa2Cu3O7 (Gd123). Do obliczeń wykorzystano metodę FP-LAPW (full-potential linearized augmented plane wave). Efekty związane z oddziaływaniami...
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An Investigation of Polyamides Based on Isoidide-2,5-dimethyleneamine as a Green Rigid Building Block with Enhanced Reactivity
PublikacjaNovel, semicrystalline polyamides and copolyamides were synthesized from a new carbohydrate-based diamine, namely isoidide-2,5-dimethyleneamine (IIDMA). In combination with 1,6-hexamethylene diamine (1,6-HDA) as well as the biobased sebacic acid (SA) or brassylic acid (BrA), the desired copolyamides were obtained via melt polymerization of the nylon salts followed by a solid-state polycondensation (SSPC) process. Depending on the...
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Theoretical study of highly-excited states of KRb molecule
PublikacjaSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe 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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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2=CFCl) initiated by OH radicals
PublikacjaThe atmospheric degradation of chlorotrifluoroethylene (CTFE) by OH˙ was investigated using density functional theory (DFT). The potential energy surfaces were also defined in terms of single-point energies derived from the linked cluster CCSD(T) theory. With an energy barrier of −2.62 to −0.99 kcal mol−1 using the M06-2x method, the negative temperature dependence was determined. The OH˙ attack on Cα and Cβ atoms (labeled pathways...
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Low to intermediate energy elastic electron scattering from dichloromethane (CH2Cl2)
PublikacjaWe report a theoretical-experimental investigation of electron scattering by dichloromethane (CH2Cl2) in the low- and intermediate energy ranges. Experimental elastic differential cross sections (DCS), in the incident electron energy range of 0.5-800 eV and scattering angle range of 10°–130°, were measured using a crossed beam relative flow technique. Integral and momentum- transfer cross sections were determined from the experimental...
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The rovibrational energy levels of the diatomic silver anion and neutral silver dimer
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublikacjaDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
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Cytocompatibility of stabilized black phosphorus nanosheets tailored by directly conjugated polymeric micelles for human breast cancer therapy
PublikacjaThe novel procedure of few-layer black phosphorus (FLBP) stabilization and functionalisation was here proposed. The cationic polymer PLL and non-ionic PEG have been involved into encapsulation of FLBP to allow sufficient time for further nanofabrication process and overcome environmental degradation. Two different spacer chemistry was designed to bind polymers to tumor-homing peptides. The efficiency of functionalisation was examined...
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Hydration of simple amides. FTIR spectra of HDO and theoretical studies
PublikacjaZastosowano metodę ważonych widm różnicowych do opisu hydratacji amidów w roztworach wodnych: formamidu, N-metyloformamidu, N,N-dimetyloformaidu, acetamidu, N-metyloacetamidu, N,N-dimetyloacetamidu. Narzędziem wspomagającym interpretację wyników eksperymentalnych są struktury agregatów solwatacyjnych wokół cząsteczki substancji rozpuszczonej uzyskane na podstawie obliczeń teoretycznych metodą ab initio z korelacją elektronową...
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Quality Modeling in Grid and Volunteer-Computing Systems
PublikacjaA model of computational quality in large-scale computing systems was presented in the previous chapter of this book. This model describes three quality attributes: performance, reliability and energy efficiency. We assumed that all processes in the system are incessantly ready to perform calculations and that communication between the processes occurs immediately. These assumptions are not true for grid and volunteer computing...
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Logistical Aspects of Energy Conversion Efficiency in Marine Steam Power Plants in Off-Design Conditions
PublikacjaThe paper presents logistical aspects of energy conversion efficiency in off-design conditions. The main part of the article is based on results of thermodynamic calculation for large propulsion steam turbine under partial loads. Calculations are made on extended mathematical model of two proposed steam turbine thermodynamic cycles using Stodola’s cone law. The conclusion based on calculation re-sults contains importance of off-design...
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JMATRIX - a package for relativistic J-matrix calculations in elastic scattering of electrons from model potentials
PublikacjaWe 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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Photoelectrochemically Active N‐Adsorbing Ultrathin TiO2 Layers for Water‐Splitting Applications Prepared by Pyrolysis of Oleic Acid on Iron Oxide Nanoparticle Surfaces under Nitrogen Environment
PublikacjaHighly performing photocatalytic surfaces are nowadays highly desirable in energy fields, mainly due to their applicability as photo water‐splitting electrodes. One of the current challenges in this field is the production of highly controllable and efficient photoactive surfaces on many substrates. Atomic layer deposition has allowed the deposition of photoactive TiO2 layers over wide range of materials and surfaces. However,...
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A tetragonal polymorph of SrMn2P2 made under high pressure – theory and experiment in harmony
PublikacjaFollowing the predictions of total energy calculations, a tetragonal SrMn2P2 phase is proposed and successfully formed under high pressure. At ambient pressure, SrMn2P2 adopts the primitive trigonal La2O3 structure type (space group P[3 with combining macron]m1). However, the results of total energy calculations indicate that SrMn2P2 should be more stable in the tetragonal ThCr2Si2 structure type (space group I4/mmm) than in its...
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POSSIBILITIES OF ELECTRICAL ENERGY GENERATION IN PHOTOVOLTAIC SYSTEMS INSTALLED IN CENTRAL EUROPE
PublikacjaNowadays, fossil fuels are the main sources of energy from which electricity is obtained. But these sources will not last forever, so in due course renewable energies will have to replace them in this role. One of these new sources is solar energy. To generate electricity from sunlight, solar (photovoltaic - PV) cells and modules are used. The increasing interest in PV cells and modules worldwide is due mainly to the fact that...
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Biological hazards in low noise, poroelastic road surfaces
PublikacjaDrainage pavements as well as poroelastic pavements ("PERS") are a very efficient way to decrease traffic noise by reducing tire/road noise at the source as well as noise propagation over the road surface. Many noise generating mechanisms at the tire/road interface are very much reduced by road porosity (pipe resonance, "air pumping", Helmholtz resonance and the horn effect). A well-designed porous or poroelastic road surface may...
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Enhanced photocatalytic properties of lanthanide-TiO2 nanotubes: An experimental and theoretical study
PublikacjaA series of Er-, Yb-, Ho-, Tb-, Gd-, Pr-TiO2 nanotubes (RE-NTs) was prepared via an electrochemical method. The as-prepared photocatalysts were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), UV–vis absorption, scanning electron microscopy (SEM) and luminescent spectroscopy. The experiments demonstrated that toluene in the gas phase was successfully degraded under visible light (LEDs λmax = 465...
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ISSUES OF ECONOMIC ANALYSIS OF ELECTRIC ENERGY GENERATION IN A FLOATING POWER PLANT
PublikacjaThis article presents basic dependences for conducting a technical and economic analysis related with investment projects. It describes a combined system of a compression ignition engine and a steam turbine, whose aim, when placed on a floating platform, is to generate electric energy in the so-called distributed generation system. Such a system involves a reciprocating internal combustion engine and a connected steam turbine system...
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Hybrid energy storage forelectric multiple units to operate at the partially electrified line Gdynia -Hel
PublikacjaThe article presents calculations enabling the selection of an on-board energy storage device to replace diesel-powered trains with modern storage multiple units on the example railway line Gdynia Główna -Hel. The pioneering and currently used storage electric multiple units, mainly in Europe, were presented. The condensed results of the inventory of the line in question, including the technical condition...
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Assessment of the Feasibility of Energy Transformation Processes in European Union Member States
PublikacjaThe energy transition is now treated in most countries as a necessary condition for their long-term development. The process of energy transformation assumes the simultaneous implementation of the Sustainable Development Goals, which are a major challenge for modern economies and introduce significant restrictions in their functioning. Our study aims to group EU member states according to their ability to achieve energy transition...
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Balancing Energy Inputs/Outputs and GHG Emissions for Sustainable Wastewater Treatment – a Case Study
PublikacjaThe aim of the study is a model-based evaluation of the selected operating modes and technological upgrades on the energy balance and greenhouse gas (GHG) emissions in a large wastewater treatment plant in the city of Slupsk (northern Poland). The considered scenarios focus on energy savings for aeration, increasing energy recovery via biogas cogeneration and reduction of the CO2 equivalent emission from both direct processes (related...
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A Fortran-95 algorithm to solve the three-dimensional Higgs boson equation in the de Sitter space-time
Dane BadawczeA numerically efficient finite-difference technique for the solution of a fractional extension of the Higgs boson equation in the de Sitter space-time is designed. The model under investigation is a multidimensional equation with Riesz fractional derivatives of orders in (0,1)U(1,2], which considers a generalized potential and a time-dependent diffusion...
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Quantum-classical calculations of the nanomechanical properties of metals
PublikacjaTradycyjnie symulacje komputerowe układów w skali atomowej prowadzone są przy użyciu klasycznej metody dynamiki molekularnej (MD) bądź kwantowych metod ab initio. Główną wadą ujęcia klasycznego jest jego empiryczna natura, a co za tym idzie - niewielka przenośność, jego prostota natomiast pozwala na przeprowadzanie symulacji układów zawierających miliony atomów. W wyniku zastosowania metod kwantowych otrzymuje się bardziej wiarygodne...
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Runoff Water
PublikacjaThis entry summarizes the current state of knowledge on the role of atmospheric pollutants' transport to the surface and transformations of wet deposition on contact with various surfaces. Runoff waters are one of the forms in which precipitation reaches the groundwater and surface water. They are formed when rain or melting snow washes the surfaces of roofs, highways, agricultural areas, or tree canopies. Pollutants present in...
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Structural and electrochemical heterogeneities of boron-doped diamond surfaces
PublikacjaThis brief review is focussed on the recent progress in studies of the heterogeneous electrochemical behaviour of various boron-doped materials extending from zero-dimensional particles through polycrystalline or nanostructured three-dimensional surfaces. A boron-doped diamond reveals large heterogeneities induced by numerous factors, inter alia multi-faceted crystallinity, inhomogeneous boron concentration, sp2/sp3-carbon ratio,...
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Renewable Energy in the Pomerania Voivodeship—Institutional, Economic, Environmental and Physical Aspects in Light of EU Energy Transformation
PublikacjaIn the era of globalization and rapid economic growth, affecting most world economies, increased production and consumption are leading to higher levels of energy production and consumption. The growing demand for energy means that energy resources from conventional sources are not sufficient; moreover, its production generates high costs and contributes to the emission of greenhouse gases and waste. In view of the above, many...
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Optimization of the System for Determining the Volume of Tissue Needed for Breast Reconstruction
PublikacjaThis article presents techniques for reconstructing surfaces and volume calculations using a point cloud generated from 3D imaging. The main objective of this article was to optimize the voxel size for the most accurate representation of the surface of the female breast. We experimented with different methods for determining volume using images from the Intel D435i camera. In addition, we designed application and measurement station...
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A model of liquid film breakdown formed due to impingement of a two-phase jet on a horizontal surface
PublikacjaThe present work aims to provide an explanation to the phenomenon of breakdown of the thin liquid film created by impinging two-phase, liquid-gas jet. Existing in the literature models describe merely thebreakdown of single phase liquid films. The model presented here is based on examination of mass and energy equations under the applied criterion of the minimum of total energy. That allows to determinethe minimum thickness of...
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Evaluation of adhesive forces and the specific surface energy of zirconia stabilized by yttria with alumina additions ceramic by AFM method
PublikacjaThe adhesive forces and the specific surface energy of ceramic material surfaces are very important for further tribological and biomedical applications of ceramics. Partially stabilized zirconia (zirconium oxide) is popular for manufacturing various medical products. ZrO2 stabilized by Y2O3 with additions of 5 wt% alumina was produced by slip casting method with a subsequent sintering. Structure and chemical composition of ceramic...
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Scale transformations in model exchange potentials in low energy electron-atom scattering
PublikacjaModel exchange potentials are particularly interesting to account for the indistinguishability between the projectile and target electrons in electron-atom scattering in vacuo and plasma environments. It is well known that their performance is pretty satisfactory in the high energies but also that discrepancies from the results obtained with exact exchange are found toward the zero energy limit. In this article, we examine how...
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Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublikacjaReferring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic...
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Direct determination of paraquat herbicide by square-wave voltammetry by two-step transfer mechanism at heterogeneous boron-doped carbon nanowall electrodes
PublikacjaBoron-doped carbon nanowalls (B:CNW) versus boron-doped diamond (BDD) materials were investigated for the effective electrochemical detection of highly toxic herbicide paraquat (PQ). Depending on the surface morphology and functional groups of BDD and B:CNWs, the electrochemical absorption and detection of the target analyte PQ revealed different detection mechanisms. The surface absorption mechanism was mainly observed for BDD,...
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Corrosion Resistance and Surface Bioactivity of Ti6Al4V Alloy after Finish Turning under Ecological Cutting Conditions
PublikacjaThe influence of cooling conditions and surface topography after finish turning of Ti6Al4V titanium alloy on corrosion resistance and surface bioactivity was analyzed. The samples were machined under dry and minimum quantity lubrication (MQL) conditions to obtain different surface roughness. The surface topographies of the processed samples were assessed and measured using an optical profilometer. The produced samples were subjected...
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Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublikacjaTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
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Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublikacjaInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
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Application of cyanated asphaltenes in gas-phase adsorption processes for removal of volatile organic compounds
PublikacjaThe paper presents an innovative, chemically modified (methylcyanated) asphaltene-based adsorbent that can be an inter-esting low-cost alternative for traditional adsorbents. Adsorption properties of adsorbents were examined by inverse gas chromatography technique, adsorption isotherms, and breakthrough curves. A significant increase in retention volume for pyridine, 2-pentanone, nitropropane, toluene, and 1-butanol was observed....
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ARRAY OF MINIJETS – THERMAL AND HYDRAULIC PHENOMENA IN BOUNDARY LAYER
PublikacjaPresented work considers flow and thermal phenomena occurring in the system consisting of minijets array and heated with constant heat flux surface. Numerical analyses, based on the mass, momentum and energy conservation laws, were conducted. Focus was placed on the proper model construction, in which turbulence and boundary layer modelling was crucial. Calculations were done for various mass flow rates. The main calculations were...
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Scientific research in the Department of Machine Design and Automotive Engineering
PublikacjaShort descriptions of various research subjects taken up at the Department of Machine Design and Automotive Engineering are included in the paper. The subjects cover a wide range of bearing systems and tribology research and the research on tires and road surfaces. A third field of activity is biomedical engineering – with the attempts to improve methods of modelling biological materials in FEM calculations. The Department has...
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Visualization of the surface of the Nafion membrane
Dane BadawczeFuel cells use the chemical energy of hydrogen or other fuels to produce electricity. If the fuel is hydrogen, the only products are electricity, water and heat. Fuel cells are unique in the variety of their potential applications, they can use a wide variety of fuels. They are also highly scalable devices that can power both cars and mobile phones....
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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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Dual role of oxygen-related defects in the luminescence kinetics of AlNMn2+
Dane BadawczeThis dataset presents the impact of temperature and pressure on AlN:Mn2+ luminescence kinetics. Unusual behavior of Mn2+ optical properties during UV excitation is observed, where a strong afterglow luminescence of Mn2+ occurs even at low temperatures. When the temperature increases, the contribution of the afterglow luminescence is further enhanced,...
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On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation
PublikacjaIn this paper droplet evaporative crystallization of salicylic acid (SA) and acetylsalicylic acid (ASA) crystals on different surfaces, such as glass, polyvinyl alcohol (PVA), and paraffin was studied. The obtained crystals were analyzed using powder X-ray diffraction (PXRD) technique. In order to better understand the effect of the surface on evaporative crystallization, crystals deposited on glass were scraped off. Moreover,...
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How to Meet the Green Deal Objectives—Is It Possible to Obtain 100% RES at the Regional Level in the EU?
PublikacjaThe subject matter discussed in the article concerns the problem of the energy transformation of the European Union (EU) countries. In the case of the EU, the energy transformation has specific characteristics due to formal legal and institutional provisions. This means that the member states are obliged to implement the adopted Community Energy Strategy, which was defined under the European Green Deal. According to the EU policy,...
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Poroelastic Road Surface – a Promising Road Traffic Noise Abatement Solution
PublikacjaRoad surfaces have a direct impact on the generation of noise by rolling tyres, the main and dominant source of noise of moving vehicles, as well as may affect propagation of noise emitted by all noise sources of a vehicle. Thus there is no doubt that pavement should be considered as one of the major potential road traffic noise abatement measure. Low noise pavements of existing types may in new conditions provide up to 8 dB of...
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Low-strain sensor based on the flexible boron-doped diamond-polymer structures
PublikacjaA free-standing high boron-doped diamond nanosheet (BDDNS) has been fabricated for the development of a flexible BDDNS strain senor. High boron-doped diamond was initially grown on a tantalum substrate in a microwave plasma-assisted chemical vapor deposition method, and was then transferred to a Kapton polymer substrate to fabricate the flexible BDDNS/Kapton device. Before performing the transfer process, the thin BDDNS’s morphology...