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Texture or Linker? Competitive Patterning of Receptor Assembly toward Ultra-Sensitive Impedimetric Detection of Viral Species at Gold-Nanotextured Titanium Surfaces
PublikacjaIn this work, we study the electrodes with a periodic matrix of gold particles pattered by titanium dimples and modified by 3-mercaptopropionic acid (MPA) followed by CD147 receptor grafting for specific impedimetric detection of SARS-CoV-2 viral spike proteins. The synergistic DFT and MM/MD modeling revealed that MPA adsorption geometries on the Au–Ti surface have preferential and stronger binding patterns through the carboxyl...
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Standard and Fast Selective Catalytic Reduction of NO with NH3on Zeolites Fe-BEA
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Photocatalysis Involving a Visible Light-Induced Hole Injection in a Chromate(VI)–TiO2 System
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Surface phenomena in discotic liquid crystals investigated using polarized FTIR transmission spectroscopy
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Doping-Induced Immobile Charge Carriers in Polyazomethine: A Spectroscopic Study
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New D−π–D−π–A Systems Based on Phenothiazine Derivatives with Imidazole Structures for Photovoltaics
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Dyes based on the D/A-acetylene linker-phenothiazine system for developing efficient dye-sensitized solar cells
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Effect of carbonate substitution on physicochemical and biological properties of silver containing hydroxyapatites
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Determination of Local Dye Concentration in Hybrid Porous Silica Thin Films
PublikacjaThe idea of determination of local dye concentration in a nanoporous matrix is proposed based on donor − acceptor energy transfer. The method was tested for a Rhodamine 110 − Rhodamine 101 system in silica and methylated silica nanolayers. Evaluation of acceptor (Rhodamine 101) local concentration was carried out by comparing the results of Monte Carlo simulation of energy transfer from donor (Rhodamine 110) to acceptor (Rhodamine...
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Novel Functionalization of Boron-Doped Diamond by Microwave Pulsed-Plasma Polymerized Allylamine Film
PublikacjaWe report the novel modification of a hydrogen-terminated polycrystalline boron-doped electrode with a microwave pulsed-plasma polymerized allylamine. Boron-doped diamond (BDD) was coated with a very thin layer of adherent cross-linked, pinhole- and additive-free allylamine plasma polymer (PPAAm) resistant to hydrolysis and delamination and characterized by a high density of positively charged amino groups. The pulsed microwave...
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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublikacjaThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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Tracking of the Multimodal Ordering Process in FePd Alloy
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Extraordinary Adsorption of Methyl Blue onto Sodium-Doped Graphitic Carbon Nitride
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Local Dye Concentration and Spectroscopic Properties of Monomer−Aggregate Systems in Hybrid Porous Nanolayers
PublikacjaAnalysis of absorption, fluorescence, and time-resolved emission spectra of rhodamine 6G in hybrid porous nanolayers at high dye concentration allowed identification of two fluorescent species: monomers and fluorescent aggregates. The method of determination of mean local concentration of aggregates in matrices is proposed based on the energy transfer process between monomers and fluorescent aggregates. Evaluation of aggregate...
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Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials
PublikacjaA combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr–Pt–Bi system. Because Pt–Bi is considered as a new critical charge-transfer pair for superconductivity, it inspired us to investigate the Sr–Pt–Bi system. With a thorough calculation of all the known stable/metastable compounds in the Sr–Pt–Bi system and crystal structure predictions, the thermodynamic...
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Local Structure and Stability of SEI in Graphite and ZFO Electrodes Probed by As K-edge Absorption Spectroscopy
PublikacjaThe evolution of the solid electrolyte interphase (SEI) during the first Li uptake in advanced Li-ion electrodes is studied by X-ray absorption spectroscopy (XAS). The As atoms present in the electrolyte solution were used as a local probe for monitoring the SEI growth on different electrodes. High-quality As K-edge spectra were collected in fluorescence mode for a set of graphite and carbon-coated ZnFe2O4 electrodes. XAS measurements...
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Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
PublikacjaStatistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic photovoltaics (OPVs) devices. In particular a new series of polymers based on PBTZT-stat-BDTT-8, recently developed by Merck, offers high solubility in different solvents, and a high power conversion efficiency (PCE) in different device architectures. Although it is known that the electronic properties of these...
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Highly Visible-Light-Photoactive Heterojunction Based on TiO2 Nanotubes Decorated by Pt Nanoparticles and Bi2S3 Quantum Dots
PublikacjaA heterojunction with excellent visible light response and stability based on titanium dioxide nanotubes (TiO2 NTs), bismuth sulfide quantum dots (Bi2S3 QDs), and platinum nanoparticles (Pt NPs) is proposed. Both Pt NPs (3.0 ± 0.2 nm) and Bi2S3 QDs (3.50 ± 0.20 nm) are well distributed on the (i) top parts, (ii) inner walls, and (iii) outer walls of the TiO2 NTs. Visible-light-induced photoreaction was initialized by excitation...
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Concentration-Dependent Fluorescence Properties of Rhodamine 6G in Titanium Dioxide and Silicon Dioxide Nanolayers
PublikacjaWytworzono cienkie warstwy zawierające rodaminę 6G w dwutlenku tytanu (R6G/TiO2) i w dwutlenku krzemu (R6G/SiO2) stosując metodę zol-żel. Badane były dwa rodzaje matryc, w których domieszkowano barwnik rodamina 6G (R6G) o różnych koncentracjach. Został stwierdzony istotny wpływ koncentracji barwnika na widma absorpcji i emisji oraz na czasowo rozdzielone widma fluorescencji. W szczególności stwierdzono znacznie mniejszą zdolność...
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Local Ordering Changes in Pt-Co Nanocatalyst Induced by Fuel Cell Working Conditions
PublikacjaPraca poświęcona jest szczegółowej analizie zmian w lokalnej strukturze atomowej i elektronowej nanocząstek Pt-Co pracujących jako katalizatory w polimerowych ogniwach paliwowych wywołanych cyklicznie zmieniającymi się warunkami pracy ogniwa. Do analizy wykorzystano badania XAS realizowane ex-situ i in-situ, XRD i TEM. Analizując widma XAFS wzięto pod uwagę możliwy wpływ nieporządku chemicznego oraz redukcję liczb koordynacyjnych...
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A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublikacjaThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
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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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Structural Control of Photoinduced Dynamics in 4H-Imidazole- Ruthenium Dyes
PublikacjaThe photoinduced dynamics of a series ofterpyridine 4H-imidazole-ruthenium complexes, which constitutea new family of panchromatic dyes, is investigated. Thedynamics involves two excited states localized within the 4Himidazolesphere. Upon MLCT excitation, an excited state ispopulated, which is localized on the central part of the 4Himidazoleligand caused by its nonplanar conformation. Thepopulation of the second excited state is...
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Modification of Titanium (IV) Dioxide with Small Silver Nanoparticles: Application in Photocatalysis
PublikacjaThe surface of commercial TiO2 compounds (P25 and ST01) has been modified with Ag nanoparticles induced by radiolysis. On P25, the Ag nanoclusters are very small (1−2 nm) and homogeneous in size while on ST01, two populations of nanoparticles are obtained, small nanoparticles (1−2 nm) and larger ones (mean diameter 7 to 12 nm depending on the silver loading). The photocatalytic properties of Ag-modified TiO2 have been studied for...
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3D Hierarchical Boron-Doped Diamond-Multilayered Graphene Nanowalls as an Efficient Supercapacitor Electrode
PublikacjaSynthesis of stable hybrid carbon nanostructure for high-performance supercapacitor electrode with long life-cycle for electronic and energy storage devices is a real challenge. Here, we present a one-step synthesis method to produce conductive boron-doped hybrid carbon nanowalls (HCNWs), where sp2-bonded graphene has been integrated with and over a three-dimensional curved wall-like network of sp3-bonded diamond. The spectroscopic...
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Electrochemical Stability of Few-Layered Phosphorene Flakes on Boron-Doped Diamond: A Wide Potential Range of Studies in Aqueous Solutions
PublikacjaTwo-dimensional phosphorene has attracted great interest since its discovery as a result of its extraordinary properties. Two-dimensional single crystals of phosphorene can be useful for electrochemical (EC) sensing applications due to their enhanced surface-to-volume ratio. We proposed to investigate the electrochemical performance of phosphorene deposited directly on boron-doped diamond (BDD) electrodes. Noncovalent interaction...
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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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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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Enhanced Charge Storage Mechanism And Long-Term Cycling Stability In Diamondized Titania Nanocomposite Supercapacitors Operating In Aqueous Electrolytes
PublikacjaThe long cycle life stability jointly with high energy density are limiting broader feasible applications of supercapacitors. The novel diamondized titania nanocomposite supercapacitors deliver high power and energy densities along with high capacitance retention rates. Supercapacitor electrodes were fabricated utilizing a combination of Ti anodization followed by chemical vapor deposition resulting in simultaneous growth of complex...
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Unravelling the role of electron–hole pair spin in exciton dissociation in squaraine-based organic solar cells by magneto-photocurrent measurements
PublikacjaA high absorption coefficient and narrow absorption bands in squaraine (SQ) dyes have resulted in rapidly growing interest in them as a donor material in photovoltaic devices. The exciton dissociation process in organic systems proceeds via a multistep mechanism where the electron–hole pairs (charge transfer states) involved in the current generation process determine the recombination losses and subsequently limit the overall...
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How Do Ionic Liquids Affect the Surface Structure of Titania Photocatalyst? An Electron-Trap Distribution-Analysis Study
PublikacjaTitanium(IV) oxide, titania, photocatalyst particles were prepared from titanium alkoxide in the presence of several kinds of ionic liquids, and it was clarified that a group of samples exhibited photocatalytic activity for phenol degradation under the irradiation of light of wavelength >400 nm higher than those of the other group of samples. Although the conventional structural analytical results could not be related to the activity,...
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Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene Nanoribbons
PublikacjaNanoribbons are crucial nanostructures due to their superior mechanical and electrical properties. This paper is devoted to hybrid studies of the elastic mechanical anisotropy of phosphorene nanoribbons whose edges connect the terminals of devices such as bridges. Fundamental mechanical properties, including Young’s modulus, Poisson’s ratio, and density, were estimated from first-principles calculations for 1-layer, 3-layer, and...
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Integrated Experimental and Theoretical Approach for Efficient Design and Synthesis of Gold-Based Double Halide Perovskites
PublikacjaApplied cutting-edge electronic structure and phonon simulations provide a reliable knowledge about the stability of perovskite structures and their electronic properties, which are crucial for design of effective nanomaterials. Gold is one of the exceptional elements, which can exist both as a monovalent and a trivalent ion in the B site of a double perovskite such as A2BI BIIIX6. However, until now, electronic properties of Cs2AuI AuIIIX6...
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Tunable Dielectric Switching of (Quinuclidinium)[MnCl4] Hybrid Compounds
PublikacjaInorganic−organic hybrid QMnCl (Q = quinuclidinium) crystals were synthesized and characterized. The X-ray and variable-temperature IR/Raman analysis demonstrate that the crystals undergo a reversible structural phase transition, which originates from an order−disorder process and is related to the dynamics of the organic Q cation. Dielectric function measurements disclose a switchability between low (“OFF”) and high (“ON”) dielectric...
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Conductive Thermoplastic Polyurethane Nanocomposite Foams Derived from a Cellulose/MWCNTs Aerogel Framework: Simultaneous Enhancement of Piezoresistance, Strength, and Endurance
PublikacjaHigh conductivity and excellent mechanical properties of composite polymers favors their application as piezoresistive strain sensors. Nonetheless, it is difficult to develop composite polymers with desirable piezoresistance, mechanicaland durable properties. Herein, we developed conductive cellulose/MWCNTs aerogel using the freeze-drying technique. Besides, we explored the application of the highly-sensitive piezoresistive polymer...
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Superconductivity in the Endohedral Ga Cluster Compound PdGa5
PublikacjaSuperconductivity is observed below Tc = 1.6 K in an endohedral Ga cluster compound PdGa5 using magnetization and heat capacity measurements. Electronic structure calculations show that the density of states (DOS) at the Fermi level is dominated by Ga s and p states and that the overall shape of DOS is similar to what was found in other endohedral Ga cluster superconductors, such as MoxGa5x+1, ReGa5, and T2Ga9 (T = Rh and Ir)....
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Scheelite-Type Wide-Bandgap ABO4 Compounds (A = Ca, Sr, and Ba; B = Mo and W) as Potential Photocatalysts for Water Treatment
PublikacjaIn the present study, alkaline-earth metal scheelite-type compounds ABO4 (A = Ca, Sr, Ba, B = Mo, W) synthesized by a hydrothermal method were systematically studied. The as-obtained photocatalysts were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), Brunauer-Emmett-Teller surface area analysis (BET), UV–Vis diffuse reflectance spectroscopy (DR/UV-Vis), photoluminescence, and thermoluminescence (TL)...
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Surface and Trapping Energies as Predictors for the Photocatalytic Degradation of Aromatic Organic Pollutants
PublikacjaIn this study, anatase samples enclosed by the majority of three different crystal facets {0 0 1}, {1 0 0}, and {1 0 1} were successfully synthesized. These materials were further studied toward photocatalytic degradation of phenol and toluene as model organic pollutants in water and gas phases. The obtained results were analyzed concerning their surface structure, reaction type, and surface development. Moreover, the regression...
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MgPdSb─An Electron-Deficient Half-Heusler Phase
PublikacjaThe half-Heusler family consists of many semiconducting intermetallic compounds, virtually all of them having a valence electron count (VEC) of 18. We have studied an electron-deficient (VEC = 17) phase MgPdSb and its Pd-stuffed variant MgPd1.25Sb. The cubic F4̅3m crystal structure was confirmed by the Rietveld refinement of powder X-ray diffraction (XRD) data. The lattice parameter is a = 6.284 and 6.335 Å for MgPdSb and MgPd1.25Sb,...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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The effect of calcination temperature on structure and photocatalytic properties of Au/Pd nanoparticles supported on TiO2
PublikacjaBimetallic nanoparticles, composed of two different metal elements, can exhibit peculiar electronic, optical, and catalytic or photocatalytic properties that are absent in the corresponding monometallic nanoparticles. We show the effect of calcination temperature (from 350 to 700°C) on the structure and the photocatalytic properties of Au/Pd-modified TiO2. The composition of the bimetallic Au/Pd nanoparticles in relation to their...
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Oxidation and hydrogen behavior in Zr-2Mn alloy
PublikacjaThe purpose of the present research was to determine the oxidation and hydrogenation behavior in the new Zr-2Mn alloy. The oxidation of alloy was performed at temperatures between 350°C and 900°C for 30 minutes. The hydrogen charging was made for 72 h at a current density 80 mA/cm2. The charged samples were heat treated at 400°C for 4 h to obtain a uniform hydrogen profile content across the sample. The oxidation resulted in an...
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Fabrication of high-density nitrogen-vacancy (NV) center-enriched diamond particles through methyl trityl amine (C20H19N) seeding
PublikacjaDiamond particles (DPs) show promise for advanced applications in bioimaging and quantum sensing due to the presence of defect centers. This work reports a unique growth process for diamond particles composed of nitrogen-vacancy centers (NV-DPs) using a methyl trityl amine (C20H19N) diamondoid seed, which acts as a nitrogen source for NV creation. Growth was performed via microwave plasma-assisted chemical vapor deposition in a...
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Synthesis and reactivity of O-acyl selenophosphates.
PublikacjaMieszane bezwodniki kwasów monoselenofosforowych >P(Se)O-C(O)- w zależności od podstawników na atomie fosforu oraz karbonylowym atomie węgla izomeryzują do układów Se-mostkowych >P(O)Se-(O)C- oraz ulegają dekarboksylacji (dekarbonylacji i dekarboksylacji) do estrów Se-alkilowych >P(O)Se-. W eksperymantach krzyżowych następuje wzajemna wymiana grup acylowych pomiędzy cząsteczkami bezwodników.
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Wpływ zbrojenia polimerowymi włóknami rozproszonymi na wybrane właściwości mieszanek mineralno-asfaltowych
PublikacjaW artykule przedstawiono wybrane wyniki badań mieszanek mineralno-asfaltowych zbrojonych polimerowymi włóknami rozproszonymi. Ocenie poddano mieszankę włókien zbrojących aramidowo-poliolifenowych pod kątem wpływu ich zastosowania na właściwości niskotemperaturowe i odporności na deformacje trwałe mieszanek mineralno-asfaltowych. Właściwości niskotemperaturowe oceniano na podstawie testu zginania próbek belkowych oraz na podstawie...
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A New Approach for the Mitigating of Flow Maldistribution in Parallel Microchannel Heat Sink
PublikacjaThe problem of flow maldistribution is very critical in microchannel heat sinks (MCHS). It induces temperature nonuniformity, which may ultimately lead to the breakdown of associated system. In the present communication, a novel approach for the mitigation of flow maldistribution problem in parallel MCHS has been proposed using variable width microchannels. Numerical simulation of copper made parallel MCHS consisting of 25 channels...
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X-RAY DIFFRACTION STUDY OF BISMUTH LAYER-STRUCTURED MULTIFERROIC CERAMICS
PublikacjaGoal of the present research was to apply a solid state reaction route to fabricate bismuth layer-structured multiferroic ceramics described with the formula Bi5FeTi3O15 and reveal the influence of processing conditions on its crystal structure and phase composition. Simple oxide powders Bi2O3, TiO2 and Fe2O3 were used to fabricate Aurivillius-type bismuth layer-structured ferroelectrics. Pressureless sintering in ambient air was...
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Effect of convection and microwave heating on the retention of bioactive components in human milk
PublikacjaBioactive substances are very important components of human milk (HM), especially for premature newborns. The effects of convection (CH) and microwave heating (MWH) at 62.5 and 66 °C, on the level of selected bioactive components of HM: lysozyme (LZ), lactoferrin (LF), secretory immunoglobulin A (sIgA), basal lipase (BL), cytokine TGF-2, vitamin C and total antioxidant capacity (TAC) was compared. Regardless of the used heating methods...
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Glass-ceramic joining of Fe22Cr porous alloy to Crofer22APU: interfacial issues and mechanical properties
PublikacjaThis work deals with the joining of porous Fe22Cr ferritic stainless steel to a dense Crofer22APU plate by using a silica-based, Ba-containing glass-ceramic. The chemical and interfacial stability and the mechanical properties of the joints were evaluated before and after thermal ageing at 700 ◦C for 500hrs. The sintering behaviour of the glass was assessed by using heating stage microscopy (HSM) to study the influence of a porous...
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The effect of elevated temperature on LCF damage growth in 2024AA – Experiment and modeling
PublikacjaThis paper presents the results of experimental low-cycle fatigue (LCF) tests conducted on EN-AW 2024 alloy in T3511 temper at 100 ◦C, 200 ◦C and 300 ◦C. The material’s basic fatigue characteristics were determined, such as fatigue life curve and cyclic strain curve. Both the hysteresis loop and nature of fracture surfaces obtained in macro- and microscopic observations (scanning electron microscope, SEM) were accounted for. The...