Search results for: linear-scaling density functional theory
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Modification of TiO2 nanotubes by graphene–strontium and cobalt molybdate perovskite for efficient hydrogen evolution reaction in acidic medium
PublicationHerein, 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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Mono- and bimetallic nanoparticles decorated KTaO 3 photocatalysts with improved Vis and UV–Vis light activity
PublicationNew mono- and bimetallic nanoparticle-decorated perovskite-type KTaO3 photocatalysts were successfully synthesized by hydrothermal reaction followed by photodeposition of MNPs/BNPs. The effect of noble metal type, amount of metal precursor as well as photoreduction method on the physicochemical and photocatalytic properties of MNPs- and BNPs-KTaO3 have been investigated. Photocatalytic activity under Vis light irradiation was estimated...
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Typology of low developed non-metropolitan sub-regions in the European Union
PublicationThis paper shows a typology of 319 NUTS-3 sub-regions in the European Union. The selected sub-regions are non-metropolitan sub-regions, whose gross domestic product per capita in 2011 was below 75% of the EU average. The objective of this typology was to recognize diversity in the examined sub-regions as a starting point for the selection of areas for future comparative research. The typology takes into account 24 variables related...
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The Issue of Shading Photovoltaic Installation Caused by Dust Accumulation on the Glass Surface
PublicationThe issue of accumulation of dust and other pollutants on the surface of photovoltaic modules was thoroughly analysed over the years. One of the first surveys in this field of knowledge linked pollutant accumulation on the module surface with transmittance loss of its glass covering, which leads to lessened amount of solar radiation reaching solar cells. First stage of this accumulation process is linear transparency loss, and second...
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Influence of Urea and Dimethyl Sulfoxide on K-Peptide Fibrillation
PublicationProtein fibrillation leads to formation of amyloids—linear aggregates that are hallmarks of many serious diseases, including Alzheimer’s and Parkinson’s diseases. In this work, we investigate the fibrillation of a short peptide (K-peptide) from the amyloidogenic core of hen egg white lysozyme in the presence of dimethyl sulfoxide or urea. During the studies, a variety of spectroscopic methods were used: fluorescence spectroscopy...
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On the relationship between the structural and volumetric properties of solvated metal ions in O-donor solvents using new structural data in amide solvents
PublicationThe structures of the N,N-dimethylformamide (dmf), N,N-dimethylacetamide (dma), and N,N-dimethylpropionamide (dmp) solvated strontium and barium ions have been determined in solution using large angle X-ray scattering and EXAFS spectroscopy. The strontium ion has a mean coordination number (CN) between 6.2 and 6.8, and the barium ion has a mean CN between 7.1 and 7.8 in these amide solvents. The non-integer numbers indicates that...
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Non-linear impedance of V2O5 nanorods obtained at 923K
Open Research DataThe DataSet contains the non-linear electrical properties of V2O5 nanorods which were measured by the impedance spectroscopy method. V2O5 nanorods were obtained by the sol-gel method. The information about xerogel powder synthesis is described in the Journal of Nanomaterials. The precursor powder was pressed into the disk-shaped pellets (12mm in diameter...
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Consideration of Pseudo Strain Energy in Determination of Fatigue Life and Microdamage Healing of Asphalt Mastics
PublicationRest periods between cyclic loads can lead to recovery of damage and extension of fatigue life. This phenomenon is referred to as healing. Healing is clearly observed in bituminous materials, such as asphalt mastics, which belong to the components of asphalt mixtures. Due to the nature of road pavement traffic loading, which is characterized by series of intermittent pulses with rest periods, consideration of healing is necessary...
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Degradation of electrical performance of a crystalline photovoltaic module due to dust deposition in northern Poland
PublicationThe 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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Synthetic, Structural, and Spectroscopic Characterization of a Novel Family of High-Spin Iron(II) [(β-Diketiminate)(phosphanylphosphido)] Complexes
PublicationThis work describes a series of iron(II) phosphanylphosphido complexes. These compounds were obtained by reacting lithiated diphosphanes R2PP(SiMe3)Li (R = t-Bu, i-Pr) with an iron(II) β-diketiminate complex, [LFe(μ2-Cl)2Li(DME)2] (1), where DME = 1,2-dimethoxyethane and L = Dippnacnac (β-diketiminate). While the reaction of 1 with t-Bu2PP(SiMe3)Li yields [LFe(η1-Me3SiPPt- Bu2)] (2), that of 1 with equimolar amounts of i-Pr2PP(SiMe3)Li,...
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Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublicationTelomeres are complex nucleoprotein assemblies that play a vital role in the maintenance of functional ends of linear chromosomes. Telomeric DNA, composed of tandem repeats of the 5'-TTAGGG-3' motif, solves the so-called end replication problem: as chromosomes shorten with each cell division, no information is lost, and the telomere can be re-extended. In the cell, many protein factors regulate telomere length, nuclear positioning...
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Snapshot of micro-animals and associated biotic and abiotic environmental variables on the edge of the south-west Greenland ice sheet
PublicationMicroinvertebrates play a role as top consumers on glaciers. In this study we tested what kind of cryoconite material the animals inhabit (mud vs granules) on the edge of the Greenland ice sheet (GrIS) in the south-west. We also tested the links between the densities of micro-fauna in cryoconite material and selected biotic (algae, cyanobacteria, bacterial abundances) and abiotic (water depth, pH, ion content, radionuclides) factors....
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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
PublicationThe 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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Comparative analysis of switched reluctance motor control algorithms
PublicationПредмет исследования. Развитие микропроцессорной техники и силовой электроники позволило создавать недорогие и эффективные системы управления различными электромеханическими объектами, которые ранее широко не использовались из-за сложности управления. К таким устройствам можно отнести вентильно-индукторные электрические машины. Данные машины широко применяются в различных практических разработках, например, в тяговом электроприводе,...
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Comparative analysis of switched reluctance motor control algorithms
PublicationПредмет исследования. Развитие микропроцессорной техники и силовой электроники позволило создавать недорогие и эффективные системы управления различными электромеханическими объектами, которые ранее широко не использовались из-за сложности управления. К таким устройствам можно отнести вентильно-индукторные электрические машины. Данные машины широко применяются в различных практических разработках, например, в тяговом электроприводе,...
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On the non-linear dynamics of torus-shaped and cylindrical shell structures
PublicationIn this study, the non-linear dynamic analysis of torus-shaped and cylindrical shell-like structures has been studied. The applied material is assumed as the functionally graded material (FGM). The structures are considered to be used for important machines such as wind turbines. The effects of some environmental factors on the analysis like temperature and humidity have been considered. The strain field has been calculated in...
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Assessment of dynamic characteristics of thin cylindrical sandwich panels with magnetorheological core
PublicationBased on the equivalent single-layer linear theory for laminated shells, free and forced vibrations of thin cylindrical sandwich panels with magnetorheological core are studied. Five variants of available magnetorheological elastomers differing in their composition and physical properties are considered for smart viscoelastic core. Coupled differential equations in terms of displacements based on the generalized kinematic hypotheses...
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Unusual structural properties of water within the hydration shell of hyperactive antifreeze protein
PublicationMany hypotheses can be encountered explaining the mechanism of action of antifreeze proteins. One widespread theory postulates that the similarity of structural properties of solvation water of antifreeze proteins to ice is crucial to the antifreeze activity of these agents. In order to investigate this problem, the structural properties of solvation water of the hyperactive antifreeze protein from Choristoneura fumiferana were...
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Normal-form preemption sequences for an open problem in scheduling theory
PublicationStructural properties of optimal preemptive schedules have been studied in a number of recent papers with a primary focus on two structural parameters: the minimum number of preemptions necessary, and a tight lower bound on shifts, i.e., the sizes of intervals bounded by the times created by preemptions, job starts, or completions. These two parameters have been investigated for a large class of preemptive scheduling problems,...
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Shrinking-shifting and amplifying-shifting device using transformation optics
PublicationBased on transformation optics (TO), this paper uses geometric divisions and linear coordinate transformations to design “shrinking-shifting—and reshaping”, and “amplifying-shifting—and reshaping” devices. The proposed devices can reshape the sizes and locations of the wrapped-objects inside the core-region. The shrinking-shifting device shrinks the larger object into a smaller one and shifts it to different location, whereas the...
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Microstructure and corrosion behaviour of carbon steel and ferritic and austenitic stainless steels in NaCl solutions and the effect of p-nitrophenyl phosphate disodium salt
PublicationThe microstructure and corrosion behavior of carbon steel (CSA516) and ferritic (SS410) and austenitic (SS304L) stainless steels were studied and compared. Corrosion tests were carried out in 0.5 M NaCl solutions. Rates of corrosion were monitored based on weight loss, Tafel extrapolation and linear polarization resistance (LPR) methods. Rates of corrosion were ranked following the order: CSA516 >> SS410 > SS304L. The impact of...
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The Analysis of Working Parameters Decrease in Photovoltaic Modules as a Result of Dust Deposition
PublicationThe aspect of dust accumulation on the surface of photovoltaic (PV) modules should be thoroughly understood in order to minimize possible obstacles affecting energy generation. Several elements affect the amount of pollutant gathered on the surface of a solar device, mainly its localization, which is irreversibly linked to factors such as annual rainfall, occasional snow coverage, or, in a dry climate, increased blow of dust during...
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Interfacially modified LDPE/GTR composites with non-polar elastomers: From microstructure to macro-behavior
PublicationThis paper provides some new insights into the mechanism of interaction and modifications in thermoplastic composites based on low density polyethylene (LDPE), ground tire rubber (GTR) and non-polar elastomer. The composites were prepared using a co-rotating twin-screw extruder at variable LDPE/GTR ratio and constant elastomer content. Two types of commercial elastomer were applied: styrene-butadiene-styrene (SBS) block copolymers (Kraton®)...
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Cross-Linking, Morphology, and Physico-Mechanical Properties of GTR/SBS Blends: Dicumyl Peroxide vs. Sulfur System
PublicationIn this work, ground tire rubber and styrene–butadiene block copolymer (GTR/SBS) blends at the ratio of 50/50 wt%, with the application of four different SBS copolymer grades (linear and radial) and two types of cross-linking agent (a sulfur-based system and dicumyl peroxide), were prepared by melt compounding. The rheological and cross-linking behavior, physico-mechanical parameters (i.e., tensile properties, abrasion resistance,...
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Application of shifted Chebyshev polynomial-based Rayleigh–Ritz method and Navier’s technique for vibration analysis of a functionally graded porous beam embedded in Kerr foundation
PublicationPresent study is dealt with the applicability of shifted Chebyshev polynomial based Rayleigh-Ritz method and Navier’s technique on free vibration of Functionally Graded (FG) beam with uniformly distributed porosity along the thickness of the beam. The material properties such as Young’s modulus, mass density, and Poisson’s ratio are also considered to vary along the thickness of the FG beam as per the power-law exponent model....
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Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations
PublicationCysteine–water cluster cations Cys(H2O)3,6 + and Cys(H2O)3,6H+ are assembled in He droplets and probed by tandem mass spectrometry with collision-induced activation. Benchmark experimental data for this biologically important system are complemented with theory to elucidate the details of the collisioninduced activation process. Experimental energy thresholds for successive release of water are compared to water dissociation energies...
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Plant-based meat substitute analysis using microextraction with deep eutectic solvent followed by LC-MS/MS to determine acrylamide, 5-hydroxymethylfurfural and furaneol
PublicationFor the analysis of plant-based meat substitutes and the determination of Maillard reaction products such as acrylamide, 5-hydroxymethylfurfural and furaneol, a novel and effective procedure based on hydrophobic natural deep eutectic solvent and liquid chromatography coupled with tandem mass spectrometry was developed for the first time. The 49 compositions of the deep eutectic solvents were designed and screened to select the...
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Experimental and Numerical Investigation of Tensile and Flexural Behavior of Nanoclay Wood-Plastic Composite
PublicationIn this study, the effect of wood powder and nanoclay particle content on composites’ mechanical behavior made with polyethylene matrix has been investigated. The wood flour as a reinforcer made of wood powder was at levels of 30, 40, and 50 wt.%, and additional reinforcement with nanoclay at 0, 1, 3, and 5 wt.%. Furthermore, to make a composite matrix, high-density polyethylene was used at levels of 70, 60, and 50% by weight....
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Ruch wirowy wywoływany przez ultradźwięk w płynach z relaksacją
PublicationRozprawa doktorska poświęcona jest badaniu ruchu wirowego wywoływanego przez ultradźwięk w różnych modelach płynów z relaksacją. Ma ona charakter teoretyczny, jednak wykorzystanie uzyskanych dzięki niej wyników może przynieść lepsze zrozumienie ruchu wirowego wywoływanego przez siłę akustyczną. W I rozdziale rozprawy przedstawione zostały ogólne rozważania dotyczące akustyki nieliniowej. Rozdział II dotyczy ruchu wirowego wywoływanego...
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Elastic scattering of electrons by water: An ab initio study
PublicationIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Robust asymptotic super twisting sliding mode observer for non-linear uncertain biochemical systems
PublicationThe problem of state estimation (reconstruction of the state vector) for a given class of biochemical systems under uncertain system dynamics has been addressed in this paper. In detail, the bioreactor at a water resource recovery facility represents the considered biochemical systems. The biochemical processes taking place in the bioreactor have been modelled using an activated sludge model. Based on this model, an appropriate...
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Electromagnetic Control and Dynamics of Generalized Burgers’ Nanoliquid Flow Containing Motile Microorganisms with Cattaneo–Christov Relations: Galerkin Finite Element Mechanism
PublicationIn our research work, we have developed a model describing the characteristics of the bio-convection and moving microorganisms in the flows of a magnetized generalized Burgers’ nanoliquid with Fourier’s and Fick’s laws in a stretchable sheet. Considerations have been made to Cattaneo–Christov mass and heat diffusion theory. According to the Cattaneo–Christov relation, the Buongiorno phenomenon for the motion of a nanoliquid in...
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On the well posedness of static boundary value problem within the linear dilatational strain gradient elasticity
PublicationIn this paper, it is proven an existence and uniqueness theorem for weak solutions of the equilibrium problem for linear isotropic dilatational strain gradient elasticity. Considered elastic bodies have as deformation energy the classical one due to Lamé but augmented with an additive term that depends on the norm of the gradient of dilatation: only one extra second gradient elastic coefficient is introduced. The studied class...
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Modelling of laminated glass PVB walls of buildings exposed to vehicle impact with different speeds
PublicationThis paper presents an analytical model, developed for laminated glass subjected to a low-velocity impact. It has the ability to capture glass cracks as well as large non-linear deformations. It is based mathematically on the firstorder deformation concept, which considers the effect of membrane and transverse shear as well as bending. This theory uses damage mechanics to capture the glass cracking. For this purpose, several experiments...
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Tomasz Gzella mgr inż.
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A city is not a tree: a multi-city study on street network and urban life
PublicationChristopher Alexander, a British-American scholar, differentiated an old (natural) city from a new (planned) one by structure. The former resembles a “semilattice”, or a complex system encompassing many interconnected sub-systems. The latter is shaped in a graph-theoretical “tree”, which lacks the structural complexity as its sub-systems are compartmentalized into a single hierarchy. This structural distinction explains why, or...
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FEM simulations applied to the failure analysis of RC structure under the influence of municipal sewage pressure
PublicationThe paper discusses a failure mechanism of reinforced concrete (RC) structure with steel cover that failed under the influence of municipal sewage pressure. To explain the reasons of failure, in-situ measurements, laboratory experiments and comprehensive Finite Element Method (FEM) computations were performed. Non-destructive in-situ scanning tests were carried out to determine quantity and cover thickness of embedded reinforcement...
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Spin-Resolved Band Structure of Hoffman Clathrate [Fe(pz)2Pt(CN)4] as an Essential Tool to Predict Optical Spectra of Metal–Organic Frameworks
PublicationParamount spin-crossover properties of the 3D-Hoffman metalorganic framework (MOF) [Fe(pz)2Pt(CN)4] are generally described on the basis of the ligand field theory, which provides adequate insight into theoretical and simulation analysis of spintronic complexes. However, the ligand field approximation does not take into account the 3D periodicity of the actual complex lattice and surface effects and therefore cannot predict a full-scale...
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Exsolution of Ni nanoparticles on the surface of cerium and nickel co-doped lanthanum strontium titanate as a new anodic layer for DIR-SOFC. Anti-coking potential and H2S poisoning resistance of the prepared material
PublicationThe aim of this study was to evaluate a new catalytic material for biogas fueled DIR-SOFC. This material was a perovskite-type SrTiO3 doped with La, Ce and Ni of a general formula La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-σ (LSCNT). Additional preparation steps were undertaken to promote a nickel exsolution process. Heat post-treatment of powders in a humidified H2 resulted in an intensive growth of nickel nanoparticles (NPs) while the temperature...
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Review of Selected Methods for Prediction of Added Resistance in Following Waves
PublicationThe added resistance in waves is a mean value of non-linear, second order reaction of a ship to incoming waves. In the beginning of the 20th century, the experimental methods for investigation of ship hydrodynamics at model scale were developed. They allowed the evaluation of added resistance by measurements in irregular waves (directly) or by measurements in regular waves (in-direct method). The main goal was to find more precise...
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CONSUMERS’ APPROACH TO THE CREDIBILITY OF THE INFLATION FORECASTS PUBLISHED BY CENTRAL BANKS: A NEW METHODOLOGICAL SOLUTION
PublicationModern monetary policy focuses on credibility and shaping inflation expectations. In keeping with the concept of inflation forecast targeting, the inflation forecasts published by central banks play a crucial role in the instrument rate decision-making process and may be treated as a specific intermediate target. This study proposes an inflation forecast credibility index, the scope of which is narrowed to non-specialists’ approach...
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Compressive Sensing Approach to Harmonics Detection in the Ship Electrical Network
PublicationThe contribution of this paper is to show the opportunities for using the compressive sensing (CS) technique for detecting harmonics in a frequency sparse signal. The signal in a ship’s electrical network, polluted by harmonic distortions, can be modeled as a superposition of a small number of sinusoids and the discrete Fourier transform (DFT) basis forms its sparse domain. According to the theory of CS, a signal may be reconstructed...
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Linear game non-contextuality and Bell inequalities—a graph-theoretic approach
PublicationWe study the classical and quantum values of a class of one-and two-party unique games, that generalizes the well-known XOR games to the case of non-binary outcomes. In the bipartite case the generalized XOR(XOR-d) games we study are a subclass of the well-known linear games. We introduce a 'constraint graph' associated to such a game, with the constraints defining the game represented by an edge-coloring of the graph. We use the...
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Selected anionic and cationic surface active agents: case study on the Kłodnica sediments
PublicationSurface active agents (surfactants) are a group of chemical compounds, which are used as ingredients of detergents, cleaning products, cosmetics and functional products. After use, wastes containing surfactants or their degradation products are discharged to wastewater treatment plants or directly into surface waters. Due to their specific properties of SAAs, compounds are able to migrate between different environmental compartments...
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Determination of trace levels of eleven bisphenol A analogues in human blood serum by high performance liquid chromatography–tandem mass spectrometry
PublicationChemicals showing structural or functional similarity to bisphenol A (BPA), commonly called BPA analogues, have recently drawn scientific attention due to their common industrial and commercial application as a substitute for BPA. In the European Union, the use of BPA has been severely restricted by law due to its endocrine disrupting properties. Unfortunately, it seems that all BPA analogues show comparable biological activity,...
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The image of the City on social media: A comparative study using “Big Data” and “Small Data” methods in the Tri-City Region in Poland
Publication“The Image of the City” by Kevin Lynch is a landmark planning theory of lasting influence; its scientific rigor and relevance in the digital age were in dispute. The rise of social media and other digital technologies offers new opportunities to study the perception of urban environments. Questions remain as to whether social media analytics can provide a reliable measure of perceived city images? If yes, what implication does...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Optimal edge-coloring with edge rate constraints
PublicationWe consider the problem of covering the edges of a graph by a sequence of matchings subject to the constraint that each edge e appears in at least a given fraction r(e) of the matchings. Although it can be determined in polynomial time whether such a sequence of matchings exists or not [Grötschel et al., Combinatorica (1981), 169–197], we show that several questions about the length of the sequence are computationally intractable....
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Types of Markov Fields and Tilings
PublicationThe method of types is one of the most popular techniques in information theory and combinatorics. However, thus far the method has been mostly applied to one-dimensional Markov processes, and it has not been thoroughly studied for general Markov fields. Markov fields over a finite alphabet of size m ≥ 2 can be viewed as models for multi-dimensional systems with local interactions. The locality of these interactions is represented...
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Contr-rotating eccentric-mass rotors used as exciters of sinusoidal forces applied to elastically supported bodies
PublicationThe work focuses on aspects of multibody dynamics. Investigated object is a mass driven by rotations of an inertial shaker. Resulting vibrational set consists of two counter-rotating identically-unbalanced rotors. Since the mass centres of the rotors do not coincide with the axes of their rotations, significant centrifugal forces arise during rotations. As both rotors are identically unbalanced, the inter-axial force components...