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wszystkich: 257
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Wyniki wyszukiwania dla: CUMULATIVE STRAIN ENERGY DENSITY
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Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
PublikacjaWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double...
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Hyperelastic Microcantilever AFM: Efficient Detection Mechanism Based on Principal Parametric Resonance
PublikacjaThe impetus of writing this paper is to propose an efficient detection mechanism to scan the surface profile of a micro-sample using cantilever-based atomic force microscopy (AFM), operating in non-contact mode. In order to implement this scheme, the principal parametric resonance characteristics of the resonator are employed, benefiting from the bifurcation-based sensing mechanism. It is assumed that the microcantilever is made...
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Fracture in Asymmetric Bonded Joints
PublikacjaAdhesion was studied in asymmetric bonded joints using fracture mechanics tests. The asymmetric bonded joints consist of two different type and/or thickness materials bonded by an adhesive. Mentions of asymmetric bonded joint tests employed so far are rare in the literature. They are imperfect and therefore are not standardized. Accordingly three new tests were introduced in this work to study bonded joints. The new metrological...
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Physical properties of homogeneous TiO2 films prepared by high power impulse magnetron sputtering as a function of crystallographic phase and nanostructure
PublikacjaOptical, photo-electrochemical, crystallographic and morphological properties of TiO2 thin films prepared by high power impulse magnetron sputtering at low substrate temperatures (<65 ◦C) without post-deposition thermal annealing are studied. The film composition-anatase, rutile or amorphous TiO2-is adjusted by the pressure (p ∼ 0.75-15 Pa) in the deposition chamber. The different crystallographic phases were determined with grazing...
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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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Experimental studies on the impact of changing the pipe material on the propagation of the pressure wave during water hammer
PublikacjaAim of the paper is to present the results studying the water hammer phenomenon in pipes made of different materials, and to show the impact of changing the type of material of the pipe on the velocity of the pressure wave during the transient flow in the pipes. In terms of research material and methods, pipes made of galvanized steel and high-density polyethylene were tested. Measurements were made using strain gauges with a high...
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The Mechanism of a Retro-Diels–Alder Fragmentation of Luteolin: Theoretical Studies Supported by Electrospray Ionization Tandem Mass Spectrometry Results
PublikacjaThe mechanisms of retro-Diels–Alder fragmentation of luteolin are studied theoretically using the Density Functional Theory method (B3LYP hybrid functional) together with the 6-311++G(d,p) basis set and supported by electrospray ionization tandem mass spectrometry (ESI-MS) results. The reaction paths leading to the formation of 1,3A and 1,3B fragment ions observed as the main spectral features in the ESI-MS spectrum are described...
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Electrochemical and photoelectrochemical properties of the interface between titania nanotubes covered by conducting polymer in aqueous by conducting polymer in aqueous electrolytes – The effect of various geometry and electrolytes concentration
PublikacjaIn the present work we show the impact of nanotubes (NTs) geometry of titania utilized as a substrate in organic-inorganic systems acting as a p-n junction on efficient conversion of radiation energy into electrochemical energy. The electrolytic bath composition and electrolysis conditions were controlled in order to obtain TiO2NTs of various geometry as a result of electrochemical oxidation of titanium foil. The electrode material...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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A novel approach for processing CaAlSiON glass-ceramics by spark plasma sintering: Mechanical and electrical properties
PublikacjaLithium containing glassy materials can be used as solid electrolytes or electrode materials for lithium-ion batteries due to their high energy density. Conventional melt-quenched Ca11Al14Si16O49N10 glass powder containing 24 e/o N, doped with Li-ions (1, 3, and 6 wt. %) and sintered by spark plasma sintering technique (SPS) was studied. The benefits of using SPS to produce glass-ceramics are rapid heating rates compared to conventional...
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Temperature-dependent structure-property modeling of viscosity for ionic liquids
PublikacjaIn this paper we present the methodology for assessing the ionic liquids' viscosity at six temperature points (25, 35, 45, 50, 60 and 70 [C]), which utilizes only the in silico approach. The main idea of such assessment is based on the "correction equation" describing the correlation between experimentally measured viscosity and theoretically derived density (calculated with use of molecular mechanics), given at 6 different temperature...
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Zirconia ceramics with additions of Alumina for advanced tribological and biomedical applications
PublikacjaThe results of an investigation on slip cast and sintered Y2O3 (3 wt%)- stabilized ZrO2 with additions of 5, 10, 15 wt% Al2O3 are reported. The surface roughness, porosity and density of the samples were measured. The hardness HRc and Hv, fracture toughness K1C, and friction coefficients were also measured using standard methods. The structural properties of the samples were observed by Scanning Electron Microscopy (SEM). The surface...
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The Effect of C45 Carbon Black-Phosphomolybdic Acid Nanocomposite on Hydrogenation and Corrosion Resistance of La2Ni9Co Hydrogen Storage Alloy
PublikacjaIn this paper, we analysed the influence of corrosion processes and the addition of a carbon black-heteropoly phosphomolybdic acid (C45-MPA) nanocomposite on the operating parameters of a hydride electrode obtained on the basis of the intermetallic compound La2Ni9Co. The electrochemical properties of negative electrodes for NiMH batteries were studied using galvanostatic charge/discharge curves, the potentiostatic method, and electrochemical...
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublikacjaMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications
PublikacjaWe studied the electronic and magnetic properties of wurtzite GaN (w-GaN) doped with different concentrations of the 4d transition metal ions Nb, Mo, and Ru. We incorporated spin-polarized plane-wave density functional theory within an ultrasoft pseudopotential formalism. The 4d transition metals were doped at different geometrical sites to determine the geometry with the lowest total energy and the one that induced the largest...
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A continual model of a damaged medium used for analyzing fatigue life of polycrystalline structural alloys under thermal–mechanical loading
PublikacjaThe main physical laws of thermal–plastic deformation and fatigue damage accumulation processes in polycrystalline structural alloys under various regimes of cyclic thermal–mechanical loading are considered. Within the framework of mechanics of damaged media, a mathematical model is developed that describes thermal–plastic deformation and fatigue damage accumulation processes under low-cycle loading. The model consists of three...
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Study of Icosahedral Clusters in Close-packed Simple Liquids
PublikacjaThe local structure of liquid copper was determined using Steinhardt order parameters, with particular attention paid to icosahedral clusters. The positions of atoms were obtained from three sets of molecular dynamics simulations, with the forces obtained from: the Sutton-Chen (SC) potential, the Naval Research Laboratory total energy tight-binding (NRL-TB) method and the divide-and-conquer learn-on-the-fly (DCLOTF) method, respectively....
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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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Electron mobility variance in semiconductors: the variance approach
PublikacjaPraca przedstawia nowe podejście da analizy zjawisk losowych w półprzewodnikach. Uwzględnia kilka mechanizmów zjawisk fluktuacji ruchliwości w półprzewodnikach, prowadzących do powstawamai składowej szumów typu 1/f, dominujących w zakresie małych czetotliwości. Przedstawia analizę sposobu wyznaczenia stałej Hooge'a określającej intensywność szumów typu 1/f.The statistical non-triviality of current carrier mobility fluctuations...
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Modification of TiO2 nanotubes by graphene–strontium and cobalt molybdate perovskite for efficient hydrogen evolution reaction in acidic medium
PublikacjaHerein, we demonstrate that modification of TiO2 nanotubes with graphene–strontium and cobalt molybdate perovskite can turn them into active electrocatalysts for hydrogen evolution reaction (HER). For this purpose, a simple method of hydrothermal synthesis of perovskites was developed directly on the TiO2 nanotubes substrate. Moreover, the obtained hybrids were also decorated with graphene oxide (GO) during one-step hydrothermal...
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Mechanical simulation of artificial gravity in torus-shaped and cylindrical spacecraft
PublikacjaLarge deformations and stress analyses in two types of space structures that are intended for people to live in space have been studied in this research. The structure under analysis is assumed to rotate around the central axis to create artificial gravitational acceleration equal to the gravity on the Earth's surface. The analysis is fully dynamic, which is formulated based on the energy method by using the first-order shear deformation...
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3D mesoporous α-Co(OH)2 nanosheets electrodeposited on nickel foam: A new generation of macroscopic cobalt-based hybrid for peroxymonosulfate activation
PublikacjaCobalt-based catalysts with high stability and facile recovery for heterogeneous peroxymonosulfate (PMS) activation are still rather sparse and therefore highly desirable. Herein, 3D mesoporous α-Co(OH)2 nanosheets was created on robust nickel foam (NF) via facile electrodeposition approach at 6 mA/cm2 for only 400 s. Almost complete removal of phenol can be achieved within 7 min with a degradation rate of 0.39 min−1, 2 times higher...
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Experimental Investigations on the Influence of Coil Arrangement on Melting/Solidification Processes
PublikacjaThe latent heat thermal energy storage units are very popular because of their high energy density and almost close to constant temperature during the charging/discharging. In the present study has been proposed new shell-and-coil geometry with a shifted coil position to enhance the performance of phase change thermal magazine. The experimental investigations have been performed both for the melting and solidification process of...
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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublikacjaThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
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Structure and properties comparison of poly(ether-urethane)s based on nonpetrochemical and petrochemical polyols obtained by solvent free two-step method
PublikacjaThe application of thermoplastic polyurethanes (TPU) is becoming more and more extensive, and the decreasing of used petrochemical monomers and reduction of energy for the polymerization and processing processes is getting increasingly important. In this paper, we confirmed the positive influence of high bio-based monomers contents (by replacing petrochemical polyol and glycol by bio-based counterparts) on processing and properties...
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Effect of high loading of titanium dioxide particles on the morphology and selected properties of natural rubber-based composites
PublikacjaThe aim of this work was to prepare and characterize the natural rubber vulcanizates contained different amounts of titanium dioxide particles. At first rubber mixture was prepared using a laboratory two-roll mill and then samples were vulcanized in a hydraulic press. The formulation of rubber mixture and rubber-processing technique is based on our earlier investigations. Materials were obtained at the different titanium dioxide...
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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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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Optoelectronic properties of curved carbon systems
PublikacjaSystematic 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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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublikacjaTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublikacjaAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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Investigating BiMeVOx compounds as potential photoelectrochemical and electrochemical materials for renewable hydrogen production
PublikacjaIn this study, BiMeVOx compounds (where Me: Co, Mo, Ce, Zr) were synthesized and characterized as potential photoelectrochemical materials for solar water splitting, the hydrogen evolution reaction (HER), and oxygen evolution reaction (OER). The analysis confirmed the successful formation of phase BiMeVOx compounds with the desired crystal structure. Among the tested materials, BiCoVOx(800) showed the highest photocurrent density...
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Tuning the work function of graphite nanoparticles via edge termination
PublikacjaGraphite 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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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 ( M = Sr, Ba)
PublikacjaIntermetallics 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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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Tailoring Defects in B, N-Codoped Carbon Nanowalls for Direct Electrochemical Oxidation of Glyphosate and its Metabolites
PublikacjaTailoring the defects in graphene and its related carbon allotropes has great potential to exploit their enhanced electrochemical properties for energy applications, environmental remediation, and sensing. Vertical graphene, also known as carbon nanowalls (CNWs), exhibits a large surface area, enhanced charge transfer capability, and high defect density, making it suitable for a wide range of emerging applications. However, precise...
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Osteoblast and bacterial cell response on RGD peptide‐functionalized chitosan coatings electrophoretically deposited from different suspensions on Ti13Nb13Zr alloy
PublikacjaMetallic materials for long-term load-bearing implants still do not provide high antimicrobial activity while maintaining strong compatibility with bone cells. This study aimed to modify the surface of Ti13Nb13Zr alloy by electrophoretic deposition of a chitosan coating with a covalently attached Arg-Gly-Asp (RGD) peptide. The suspensions for coating deposition were prepared in two different ways either using hydroxyacetic acid...
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The Effect of Laser Re-Solidification on Microstructure and Photo-Electrochemical Properties of Fe-Decorated TiO2 Nanotubes
PublikacjaFossil fuels became increasingly unpleasant energy source due to their negative impact on the environment; thus, attractiveness of renewable, and especially solar energy, is growing worldwide. Among others, the research is focused on smart combination of simple compounds towards formation of the photoactive materials. Following that, our work concerns the optimized manipulation of laser light coupled with the iron sputtering to...
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Kinetics of the Organic Compounds and Ammonium Nitrogen Electrochemical Oxidation in Landfill Leachates at Boron-Doped Diamond Anodes
PublikacjaElectrochemical oxidation (EO) of organic compounds and ammonium in the complex matrix of landfill leachates (LLs) was investigated using three different boron-doped diamond electrodes produced on silicon substrate (BDD/Si)(levels of boron doping [B]/[C] = 500, 10,000, and 15,000 ppm—0.5 k; 10 k, and 15 k, respectively) during 8-h tests. The LLs were collected from an old landfill in the Pomerania region (Northern Poland) and were...
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Porous carbon derived from rice husks as sustainable bioresources: insights into the role of micro-/mesoporous hierarchy in hosting active species for lithium–sulphur batteries
PublikacjaThe exploration of natural resources as sustainable precursors affords a family of green materials. Exploring highly abundant and available biowaste precursors remaining from food processing throughout a scalable and cost-effective material synthesis path is highly important especially for new materials discovery in emerging energy storage technologies such as lithium–sulphur (Li–S) batteries. Herein, we have produced a series...
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Cyclic Behavior of Masonry Shear Walls Retrofitted with Engineered Cementitious Composite and Pseudoelastic Shape Memory Alloy
PublikacjaThe behavior of masonry shear walls reinforced with pseudoelastic Ni–Ti shape memory alloy (SMA) strips and engineered cementitious composite (ECC) sheets is the main focus of this paper. The walls were subjected to quasi-static cyclic in-plane loads and evaluated by using Abaqus. Eight cases of strengthening of masonry walls were investigated. Three masonry walls were strengthened with different thicknesses of ECC sheets using...
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Electrodes consisting of PEDOT modified by Prussian Blue analogues deposited onto titania nanotubes – Their highly improved capacitance
PublikacjaIn this work we present the outstanding energy storage of prepared inorganic-organic heterojunction where hydrogenated ordered titania nanotubes (H-TiO2NT) were modified by the hybrid made of poly(3,4-ethylenedioxythiophene) (pEDOT) and iron hexacyanoferrate centres (Fehcf, Prussian Blue). The material TiO2NT/pEDOT:Fechf was obtained electrochemically by means of: anodization, hydrogenation and finally, electropolymerization of...
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Degradation of electrical performance of a crystalline photovoltaic module due to dust deposition in northern Poland
PublikacjaThe reduction in power output caused by the accumulation of dust on the photovoltaic module surface is an important problem and should receive much more attention in the literature. This study was an evaluation of the performance degradation of crystalline photovoltaic modules due to natural and simulated dust deposition. Dust is created from powdered grains of sand and particles of different bodies. Dust originates from different...
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Tailoring optical constants of few-layer black phosphorus coatings: Spectroscopic ellipsometry approach supported by ab-initio simulation
Publikacja2D black phosphorus (BP) has attracted extensive attention as an anisotropic platform for novel optoelectronic and polarizing optics applications. Insight into the factors that tune the optical and polarizing properties of 2D BP reveals their essential influence on BP-based photonic and optoelectronic devices. In this work, studies of the optical constants of few-layer black phosphorus coatings are studied and discussed, with particular...
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Influence of hydrochloric acid concentration and type of nitrogen source on the electrochemical performance of TiO2/N-MoS2 for energy storage applications
PublikacjaIn this work, nitrogen-doped molybdenum sulfide was directly deposited on titanium dioxide nanotubes substrate (TiO2/N-MoS2) during hydrothermal synthesis. The study focuses on the influence of hydrochloric acid concentration used for the synthesis, with the results indicating its essential role in thioacetamide hydrolysis and thus in the effectiveness of the N-MoS2 deposition. The electrode material itself is characterized by...
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Cutting model parameters from frame sawing of natural and impregnated Scots pine (Pinus sylvestris L.)
PublikacjaIn this paper, absolute and density normalized cutting model parameters of natural and impregnated Scots pine (Pinus sylvestris L.) are shown and a method for the calculation of their corresponding material properties in the principal material directions of wood is presented. The parameters were determined from measurements of cutting power on a sash gang saw, and are in detail the fracture toughness and the shear yield strength...
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Origin and fate of nanoparticles in marine water – Preliminary results
PublikacjaThe number, morphology and elemental composition of nanoparticles (<100 nm) in marine water was investigated using Variable Pressure Scanning Electron Microscopy (VP-SEM) and Energy-dispersive X-ray spectroscopy (EDS). Preliminary research conducted in the Baltic Sea showed that the number of nanoparticles in seawater varied from undetectable to 380 (x102) cm-3. Wind mixing and density barriers (thermocline) had a significant impact...
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Linking optical and electronic properties to photoresponse of heterojunctions based on titania nanotubes and chromium, molybdenum, and tungsten oxides
PublikacjaThe development of photosensitization strategies for titanium dioxide is necessary for the enhancement of its optical and electronic properties towards its application potential in solar photoelectrochemistry. In this work, significant differences in the photosensitizing capability of the 6th group transition metal oxides applied on the surface of titania nanotubes are reported. For the first time, correlations between the experimentally...
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Annealing Rate as a Crucial Parameter Controlling the Photoelectrochemical Properties of AuCu Mosaic Core–Shell Nanoparticles
PublikacjaThermal processing is an essential step during the synthesis of various metal nanostructures and for tailoring their morphology, optical, and electrochemical properties. Herein, a profound impact of the annealing rate and time on photoactivity of gold–copper nanostructures by changes in the position and alignment of energy levels and surface states is reported. AuCu nanoparticles (NPs) are fabricated by sputtering of thin metal...
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Boron-Doped Diamond/GaN Heterojunction—The Influence of the Low-Temperature Deposition
PublikacjaWe report a method of growing a boron-doped diamond film by plasma-assisted chemical vapour deposition utilizing a pre-treatment of GaN substrate to give a high density of nucleation. CVD diamond was deposited on GaN substrate grown epitaxially via the molecular-beam epitaxy process. To obtain a continuous diamond film with the presence of well-developed grains, the GaN substrates are exposed to hydrogen plasma prior to deposition....