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Search results for: qm/mm calculations
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Experimental investigations on condensation in flow of HFE-7100 in small diameter channels
PublicationIn the paper the authors present investigations of flow condensation with the use of the HFE-7100 as a working fluid. The original and new approach to removing the heat from the channel was applied. The research was carried out using a wide-range real time observations, e.g. using infrared camera and stroboscope microphotography. This paper presents the details of experiment as well as the influence of heat and flow parameters...
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Mechanical properties and corrosion resistance of dissimilar stainless steel welds
PublicationW artykule przedstawiono właściwości mechaniczne oraz odporność korozyjną doczołowych złączy różnoimiennych stali odpornych na korozję, austenitycznej 316L oraz duplex 2205. Blachy o grubości 15 mm spawano automatycznie łukiem krytyn z różnymi energiami liniowymi. Wykazano, że właściwości mechaniczne złączy spełniają wymagania okrętowych towarzystw klasyfikacyjnych, natomiast najbardziej narażoną strefą złącza na działanie korozji...
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Zintegrowana obróbka tulei cylindrów hydraulicznych głowicami roztaczająco-nagniatającymi
PublicationOpisano zintegrową technologię tulei cylindrów hydraulicznych polegającą na obróbce skrawaniem i powierzchniowej obróbce plastycznej przez nagniatanie. Przedstawiono konstrukcję specjalnych głowic roztaczajaco-nagniatających, stanowisko obróbkowe i rezultaty obróbki tulei o średnicy otworu 100H7 i długości 1400 mm. Osiągnięto chropowatość powierzchni Ra = 0,6 do 0,32 mikrometra. Proponowana technologia cylindrów hydraulicznych...
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Szacowanie sprawności politropowej turbiny obiegu ORC oraz jej wpływu na straty egzergii w turbinie
PublicationW pracy przedstawiono metodę szacowania sprawności politropowej turbiny obiegu ORC w oparciu o założoną sprawność izentropową. Obliczenia wykonane zostały dla czterech rodzajów płynów roboczych (toluenu, R245fa, MM oraz MDM). Następnie w oparciu o uzyskane wyniki przeprowadzono bilans egzergii dla turbiny, co pozwoliło wykazać różnice strat egzergii w tym elemencie układu ORC w uzależnieniu od jego sprawności.
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Changes in evaporation patterns and their impact on Climatic Water Balance and river discharges in central Poland, 1961–2020
PublicationThis study investigates the changes in precipitation and evaporation patterns and their impact on Climatic Water Balance and river discharges in central Poland from 1961 to 2020. The analysis focuses on two “normal” periods, 1961–1990 and 1991–2020 (according to the World Meteorological Organization). Bartlett’s test and the Kruskal–Wallis rank sum test were used to assess the homogeneity of variances and compare distributions...
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The Effect of Cobalt Incorporation into Nickel–Iron Oxide/(oxy)hydroxide Catalyst on Electrocatalytic Performance Toward Oxygen Evolution Reaction
PublicationThis work presents a study on the influence of the addition of cobalt into state-of-the-art nickel–iron (NiFe) mixed oxides/hydroxides/(oxy)hydroxides on their structural and morphological properties, and oxygen evolution reaction (OER) catalytic activity. A one-step electrodeposition process is performed without any additives to fabricate NiFe and x cobalt-doped nickel/iron (xCoNiFe) layer-double-hydroxide catalysts directly on...
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A compact spline-enhanced monopole antenna for broadband/multi-band and beyond UWB applications
PublicationIn this work, a compact monopole antenna for broadband/multi-band and beyond ultra- wideband (UWB) communication has been proposed. The structure is based on a spline-enhanced radiator with a broadband feed and a modified ground plane. Rigorous design optimization of the radiator has been performed in a two-stage framework where optimization of the structure with respect to electrical performance is followed by explicit miniaturization...
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Wpływ nagniatania umacniającego na wytrzymałość zmęczeniową wałów okrętowych
PublicationW artykule przedstawiono przyczyny pękania śrubowych wałów okrętowych oraz możliwości zwiększenia ich trwałości, wskutek podwyższenia wytrzymałości zmęczeniowej połączenia wtłaczanego śruba - wał śrubowy przez nagniatanie umacniające. Badania wykonano na próbkach o średnicy 25 mm na specjalnie w tym celu zbudowanej w Politechnice Gdańskiej maszynie zmęczeniowej MZ 30 z wodnym systemem chłodzenia próbki przy użyciu cieczy. Próbki...
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Mechanism-based inactivation of human cytochrome P450 1A2 and 3A4 isoenzymes by antitumor triazoloacridinone C-1305.
Publication5-Dimethylaminopropylamino-8-hydroxytriazoloacridinone, C-1305, is a promising antitumor therapeutic agent with high activity against several experimental tumors. It was determined to be a potent and selective inhibitor of liver microsomal and human recombinant cytochrome P450 (CYP) 1A2 and 3A4 isoenzymes. Therefore, C-1305 might modulate the effectiveness of other drugs used in multidrug therapy. The objective of this study was...
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Optical profilometer
PublicationThe profilometry plays a huge role in the most fields of science and technology. It allows to measure the profile of the surface with high-resolution. This technique is used in the fields like optic, electronic, medicine, automotive, and much more. The aim of the current work was to design and build optical profilometer based on the interference phenomena. The developed device has been working with He-Ne laser (632.8 nm). The optical...
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Light-improved glucose sensing on ordered Au-Ti heterostructure
PublicationNon-enzymatic electrochemical platforms sensitive towards glucose presence have attracted a worldwide attention during last decades. We report on influence of solar light onto response of gold-titanium heterostructures prepared via controllable approach. The material based on Au nanoparticles orderly distributed over the structured titanium foil was obtained by electrochemical anodization followed by chemical etching, magnetron...
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Exploring multi-step glucose oxidation kinetics at GOx-functionalized nanotextured gold surfaces with differential impedimetric technique
PublicationFor a few past years, we can observe the enormous growth of investigations related to ultrasensitive electrochemical sensors capable of reliable determination of important body parameters and analytes. Utilized procedures rely on standard electrochemical methods, demanding electrode polarization, and information about the initial characteristics of the working electrode. More and more complex electrode materials are characterized...
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Evaluation of antimicrobial activities of powdered cuttlebone against Klebsiella oxytoca, Staphylococcus aureus, and Aspergillus flavus
PublicationBackground: The presence of medicines in the environment is considered as a serious threat to the human health. The entrance of these substances into the water sources causes soil pollution, which eventually leads to the environmental pollution and it creates some problems for the public health. Also, increasing antibiotic resistant bacteria has attracted the attention of researchers to the use of natural resources such as marine...
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Magnetically recyclable TiO2/MXene/MnFe2O4 photocatalyst for enhanced peroxymonosulphate-assisted photocatalytic degradation of carbamazepine and ibuprofen under simulated solar light
PublicationIn this study, a novel TiO2/Ti3C2/MnFe2O4 magnetic photocatalyst with dual properties, enabling (i) improved photocatalytic degradation with PMS activation under simulated solar light and (ii) magnetic separation after the degradation process in an external magnetic field was developed and applied for the efficient photodegradation pharmaceutically active compounds (PhACs) frequently present in wastewater and surface waters worldwide. MXene...
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Indole-Acrylonitrile Derivatives as Potential Antitumor and Antimicrobial Agents—Synthesis, In Vitro and In Silico Studies
PublicationA series of 2-(1H-indol-2-yl)-3-acrylonitrile derivatives, 2a–x, 3, 4a–b, 5a–d, 6a–b, and 7, were synthesized as potential antitumor and antimicrobial agents. The structures of the prepared compounds were evaluated based on elemental analysis, IR, 1H- and 13NMR, as well as MS spectra. X-ray crystal analysis of the representative 2-(1H-indol-2-yl)-3-acrylonitrile 2l showed that the acrylonitrile double bond was Z-configured. All...
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EXTRAORDINARY RAINFALLS IN GDANSK (NORTHERN POLAND) IN THE 21ST CENTURY
PublicationIn the 21st century Gdansk had been affected by two rainfall events with a total precipitation amount of over 120 mm each. Rainfall parameters exceeded the regional values of the rain occurring once every 100 years. At the meteorological station of Gdansk University of Technology, July 9th 2001 was recorded 123.5 mm and July 14th 2016, 150.8 mm rainfall (within 24 hours observation period). Despite the same seasons of summer months...
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Isostructural zinc and cadmium silanethiolates with bridging biimidazole co-ligands – Enhanced luminescence of zinc complex
PublicationTwo dinuclear complexes of zinc and cadmium with silanethiolate and bridging biimidazole ligands are characterized by X-ray diffraction, FT-IR, UV–Vis and emission spectroscopies. The complexes 1 (Zn) and 2 (Cd) are isostructural but exhibit different electronic structures and different character of frontier HOMO orbitals as indicated by DFT calculations. Lluminescence studies prove strong emission properties of zinc complex.
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Diaminophosphinoboranes: effective reagents for phosphinoboration of CO2
PublicationThe monomeric diaminophosphinoboranes readily react with CO2 under mild conditions to cleanly form products of the general formula R2P-C(=O)-O-B(NR2)2 in the absence of a catalyst. The isolated products from the CO2-phosphinoboration were fully characterized by NMR spectroscopy, IR spectroscopy, and X-ray diffraction. The mechanism of CO2 phosphinoboration with diaminophosphinoboranes was elucidated by DFT calculations.
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On the crack front curvature in bonded joints
PublicationStandard tests of adhesively bonded specimens are likely to produce heterogeneous stress distribution along the crack front and its vicinity. High separation rate mode I dominated fracture test is performed.Observation of post mortem fractured surfaces with an optical microscope reveals characteristic features of mixed mode I/III fracture near the sides of the specimen but not in the middle. At first, finite elements calculations...
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Comparison of heat transfer from single- and double-sided heated horizontal plate under free convection in air with constant heat flux condition
PublicationThis paper presents the results of an experimental and numerical study of convective heat transfer from a newly designed double-sided heated horizontal plate in air. To ensure equal heat transfer from both surfaces, the plate was equipped with two independently supplied electric heaters and resistance thermometers on each side. Minimizing the plate's thickness reduced lateral heat loss and improved measurement accuracy. The study...
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Tuning the work function of graphite nanoparticles via edge termination
PublicationGraphite nanoparticles are important in energy materials applications such as lithium-ion batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the nanoparticles allows local control of lithiation behaviour in LIBs, and the potential of zero charge of electrocatalysts and supercapacitors. Using large scale density functional theory (DFT) calculations, we find that the surface termination of multilayer...
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Impact of thermal backfill parameters on current-carrying capacity of power cables installed in the ground
PublicationProper design of power installations with the participation of power cables buried in homogeneous and thermally well-conductive ground does not constitute a major problem. The situation changes when the ground is non-homogeneous and thermally low-conductive. In such a situation, a thermal backfill near the cables is commonly used. The optimization of thermal backfill parameters to achieve the highest possible current-carrying capacity...
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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 ( M = Sr, Ba)
PublicationIntermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tunabilty makes them suitable platforms to realize targeted electronic properties starting from the symmetries hidden in their unit cell. Here, we investigate the family of the recently discovered intermetallics MCo2Al9 (M=Sr, Ba) and we unveil their electronic structure....
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Comparison of calculated and measured thermal stresses in asphalt concrete
PublicationThe paper presents the comparison of calculated and measured thermal stresses induced in restrained asphalt concrete specimens by cooling. Thermal stresses were measured in the Thermal Stress Restrained Specimen Test. The calculations of thermal stresses were performed with the use of a theoretical formula based on the temperature dependent stiffness modulus. The novel approach applied in this paper was that the stiffness modulus...
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Physical properties and electronic structure of La3Co and La3Ni intermetallic superconductors
PublicationLa3Co and La3Ni are reported superconductors with transition temperatures of 4.5 and 6 K, respectively. Here, we reinvestigate the physical properties of these two intermetallic compounds with magnetic susceptibility χ, specific heat Cp and electrical resistivity ρ measurements down to 1.9 K. Although bulk superconductivity is confirmed in La3Co, as observed previously, only a trace of it is found in La3Ni, indicating that the...
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Optoelectronic properties of curved carbon systems
PublicationSystematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...
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Modelling study of flow boiling heat transfer of perspective fluids for refrigeration technology
PublicationThere 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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Theoretical and Experimental Studies on the Visible Light Activity of TiO2 Modified with Halide-Based Ionic Liquids
PublicationFormation of a surface complex between organic molecules and TiO2 is one of the possible strategies for the development of visible light-induced TiO2 photoactivity. Herein, three ionic liquids (ILs) with the same cation and dierent anions (1-butylpirydynium chloride/bromide/iodide) have been applied for the surface modification of TiO2 and to understand the role of anions in visible light-induced activity of ILs-TiO2 systems. Photocatalytic...
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Mechanism of Li nucleation at graphite anodes and mitigation strategies
PublicationLithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss. Nonetheless, the nucleation mechanism of metallic Li on graphite anodes is still poorly understood. But in-depth understanding is needed to rationally design mitigation measures. In this work, we conducted FirstPrinciples studies to elucidate...
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Badania stanu technicznego ścianek szczelnych strony południowej i północnej komory południowej śluzy Dzierżno
PublicationPrace dotyczyły badań nieniszczących łączników (zamków) Paine`a oraz ścianek szczelnych. Ściany boczne komory południowej śluzy Dzierżno zbudowane są ze stalowych pasów blachy o grubości około 16mm i długości 22m połączonych ze sobą wzdłuż dłuższej krawędzi za pomocą zamków Peine`a. System ten umożliwia uzyskanie szczelnego połączenia na całej długości ścianki. Zaawansowany proces korozji spowodował rozszczelnienie połączenia...
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Wsporniki sprężone prętami bez przyczepności
PublicationW pracy przedstawiono wyniki własnych eksperymentalnych badań krótkich sprężonych wsporników o zmiennej smukłości ścinania, dotyczące zarysowania, wytężenia i niszczenia. Wsporniki sprężone były prętami typu Macalloy 1030 o średnicy 25 mm bez przyczepności. Wyniki badań porównano z zarysowaniem i nośnością wsporników zbrojonych stalą pasywną. W artykule poddano również ocenie przydatność wybranych schematów obliczeniowych opartych...
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Instantaneous impedance monitoring of AA 7075 aluminum alloy corrosion in borate buffer with admixed chloride ions
PublicationThe study presents a research capabilities of Dynamic Electrochemical Impedance Spectroscopy (DEIS) as a tool used for instantaneous on-line monitoring of corrosion processes on the example of AA 7075 aluminum alloy. A borate buffer with admixed chloride ions in a quantity ranging from 0.05 to 25 mM was used to represent different types of corrosion attack. The surface of samples specimens was evaluated before and after the tests...
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Electrochemically directed biofunctionalization of a lossy-mode resonance optical fiber sensor
PublicationIn this work, we present a direct electrochemical biofunctionalization of an indium-tin-oxide-coated lossy-mode resonance optical fiber sensor. The functionalization using a biotin derivative was performed by cyclic voltammetry in a 10 mM biotin hydrazide solution. All stages of the experiment were simultaneously verified with optical and electrochemical techniques. Performed measurements indicate the presence of a poly-biotin...
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Application of nonmetallic frustrated cations in the activation of small molecules
PublicationThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Analysis of Crash Computation on a Basis of the Pronciple of Linear Momentum and Kinetic Energy
PublicationThe article shows the calculation of a vehicle crash with a fixed pile, modelled by the finite element method. There were compared during the crash simulations changes in kinetic energy, as well as – changes in linear momentum and its derivative, with respect to time. Calculations were made in the HyperWorks CAE software environment. The obtained results show influence of various body parts and devices of the deceleration on...
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The 41Σ+ electronic state of LiCs molecule
PublicationThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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PROBABILISTIC ANALYSIS OF A SPACE TRUSS BY MEANS OF A MULTIDIMENSIONAL VARIABLE DESCRIPTION
PublicationThe objective of this paper is to present a variant of the point estimate method (PEM) to determine mean values and standard deviations of limit loads of engineering structures. This approach is illustrated by limit state analysis of a space truss, considering geometric and material imperfections. The calculations were performed for different random models, so the influence of random parameters on the limit load of the truss can...
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The Point Estimate Method in a Reticulated Shell Reliability Analysis
PublicationThe objective of this paper is to present an application of the point estimate method (PEM) to determine the probabilistic moments for engineering structures. Reliability analysis is illustrated by two examples: an estimation of the critical force in linear elastic buckling analysis and a reticulated shell limit load determinations. Calculations were also made using Monte Carlo method. It has been shown the practical usefulness...
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Proton affinities of simple organic compounds
PublicationThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Modal FEM Analysis of Ferrite Resonant Structures
PublicationThe finite-element method (FEM) is applied for modal analysis of ferrite-loaded spherical resonators. To improve the efficiency of the numerical calculations, the body-of-revolution (BOR) technique is utilized. Due to the frequency-dependent ferrite permeability, FEM leads to a nonlinear eigenvalue problem that is challenging to solve. To this end, Beyn’s method is proposed. The effectiveness of the proposed approach is confirmed...
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Packing Incubation and Addition of Rot Fungi Extracts Improve BTEX Elimination from Air in Biotrickling Filters
PublicationThe removal of benzene, toluene, ethylbenzene, and xylene (BTEX) from air was investigated in two similar biotrickling filters (BTFs) packed with polyurethane (PU) foam, differing in terms of inoculation procedure (BTF A was packed with pre-incubated PU discs, and BTF B was inoculated via the continuous recirculation of a liquid inoculum). The effects of white rot fungi enzyme extract addition and system responses to variable VOC...
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Simple synthesis route for fabrication of protective photo‐crosslinked poly(zwitterionic) membranes for application in non‐enzymatic glucose sensing
PublicationThis work focuses on the fabrication of non-enzymatic glucose sensing materials based on laser-formed Au nanoparticles embedded in Ti-textured substrates. Those materials possess good catalytic activity toward glucose oxidation in 0.1 × phosphate buffered saline as well as resistance to some interferants, such as ascorbic acid, urea, and glycine. The electrodes are further coated with three different polymers, that is, Nafion,...
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The fracture behaviour of notched PMMA specimens under simple loading conditions – Tension and torsion experimental tests
PublicationThis paper presents the results of experimental testing of flat PMMA specimens during uniaxial loading conditions. Two separate tests were conducted: tensile and torsion. The specimens were weakened with V-type edge notches with different root radii: 0.5; 2 and 10 mm. The specimens were made in two thickness variants: 5 and 15 mm. Monotonic tensile and torsion tests were carried out while keeping the averaged strain rate constant,...
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Metamaterial-Based Series-Fed Antenna with High Gain and Wideband Performance for Millimeter Wave Spectrum Applications
PublicationThis paper presents a high-gain, wideband series-fed antenna designed for 5G millimeter-wave (MMW) applications. The structure employs a substrate-integrated waveguide (SIW)-based power splitter and metamaterials (MMs). The power divider functions effectively at 27.5 GHz, exhibiting an impedance bandwidth from 26.9–28.6 GHz. The series-fed dipole is assembled on the SIW-based power splitter, incorporating four dipoles with varying...
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Influence of laser processing of the low alloy medium carbon structural steel on the development of the fatigue crack
PublicationThe paper contains the results of the structural analysis, hardness tests and fatigue tests conducted for the medium carbon structural steel with low content of Cr and Ni after its processing with CO2 laser beam. Pre-cracks were made in the round compact tension (RCT) specimen used for fatigue test. Next, four paths, parallel to each other, were melted on both sides of the samples using a laser beam. The paths were perpendicular...
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Application of micellar electrokinetic chromatography for detection of silver nanoparticles released from wound dressing
PublicationThe recent emergence of nanotechnology has provided a new therapeutic modality in case of silver nanoparticles. Dressings containing silver form the basis for the treatment of burns and wounds, either acute or chronic ones. The aim of the study was to examine silver release from the different wound dressings: commercially available (Atrauman Ag, Aqua- cel Ag) and experimental (FKDP-AgNPs) using MEKC. In order to characterize prepared keratin...
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Hybrid metal and non-metal activation of Oxone by magnetite nanostructures co-immobilized with nano-carbon black to degrade tetracycline: Fenton and electrochemical enhancement with bio-assay
PublicationElectrochemically synthesized magnetite nanostructures (ESMNPs) as a metal activator and nano-carbon black (NCB) as a non-metal activator were co-immobilized by alginate natural polymer to activate Oxone for the degradation of tetracycline (TC) antibiotic. The formation of sulfate radical was indirectly confirmed during the Oxone/ESMNPs/NCB/alginate process via the addition of scavenging compounds. This study revealed the high...
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Autogenous Fiber Laser Welding of 316L Austenitic and 2304 Lean Duplex Stainless Steels
PublicationThis study presents results of experimental tests on quality of dissimilar welded joints between 316L austenitic and 2304 lean duplex stainless steels, welded without ceramic backing. Fiber laser welded butt joints at a thickness of 8 mm were subjected to non‐destructive testing (visual and penetrant), destructive testing (static tensile test, bending test, and microhardness measurements) and structure observations (macro‐ and...
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Experimental and Numerical Investigation of Mechanical Properties of Lightweight Concretes (LWCs) with Various Aggregates
PublicationHigh requirements for the properties of construction materials and activities directed at environment protection are reasons to look for new solutions in concrete technology. This research was directed at solutions affecting the reduction of energy consumption and CO2 emissions. The use of lightweight concretes (LWCs) allows one to meet both conditions at the same time. The purpose of the research presented in this paper was to...
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Analiza porównawcza sposobów wyznaczania obciążeń wiatrem na podstawie norm projektowych i analizy przepływu CFD
PublicationW pracy poruszono tematykę wykorzystania analizy przepływu CFD do wyznaczania obciążeń wiatru na konstrukcje. Przedstawiono analizę trzech modeli budynków o dachu dwuspadowym o różnych kątach nachylenia, dla których dokonano porównania wielkości współczynników parcia z wynikami dostępnymi w literaurze. Obliczenia analityczne wykonano zgodnie z normą z PN-EN 1991-1-4, natomiast obliczenia numeryczne wykonano w programie R-Wind Simulation....