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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Magnetic hydrophobic deep eutectic solvents for orbital shaker-assisted dispersive liquid-liquid microextraction (MAGDES-OS-DLLME) - determination of nickel and copper in food and water samples by FAAS
PublicationIn this work, a cheap and widely applicable dispersive liquid-liquid microextraction (DLLME) method was developed for the extraction of Ni(II) and Cu(II) from water and food samples and analysis using flame atomic absorption spectrometry. DLLME was assisted by orbital shaker, while ferrofluid as an extractant was based on deep eutectic solvent (DES). This ferrofluid was made of hydrophobic DES (hDES), composed of lauric acid and...
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Quality control of cheese samples for the presence of natamycin preservative – A natural deep eutectic solvent (NADES) based extraction coupled with HPLC
PublicationA new protocol for the determination of natamycin – an antifungal agent used as a food preservative - in cheese samples – is described. This new method is based on a natural deep eutectic solvent (NADES) green extraction procedure. High-performance liquid chromatography (HPLC) was used for detection and quantification. NADESs with different molar ratios were evaluated for efficient and selective extraction. NADES made of thymol...
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Extraction and Analysis of Bisphenols and Their Derivatives in Infant and Toddler Ready-to-feed Meals by Ultrasound-assisted Membrane Extraction Followed by LC MS/MS
PublicationThis research developed an ultrasound-assisted membrane extraction coupled with liquid chromatography-tandem mass spectrometry method for the determination of nineteen bisphenols and their derivatives in infant and toddler ready-to-feed meals. The calibration curves for all analytes were linear in the tested range, and the limit of detection and limit of quantitation were in the range 0.27 to 0.79 ng/g and 0.80 to 2.4 ng/g, respectively....
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A comprehensive lipidomic analysis of oilseeds using LC-Q-TOF-MS and dispersive micro-solid phase (D-μ-SPE) extraction techniques
PublicationGrowing public health awareness increased the demand for natural products with positive health benefits. Vegetable oils containing omega-3 fatty acids (FA) such as alpha-linolenic acid (ALA) has been proposed as a possible source of eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA). In this work, a comprehensive lipidome analysis and comparison of seven oilseeds, including flaxseed, chia, hemp, black cumin, white sesame,...
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Optimization of vortex-assisted supramolecular solvent-based liquid liquid microextraction for the determination of mercury in real water and food samples
PublicationA novel method was developed for sample preparation for spectrophotometric determination of Hg(II) in water and food samples. The method was based on vortex-assisted supramolecular solvent-assisted liquid-liquid microextraction (VA-SUPRASs-LLME). Analytical parameters such as pH, chelating agent, solvent type and volume, vortex time and salting out effect were optimized. Surface and normal probability plots were drawn for the variables...
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Combination of homogeneous liquid–liquid extraction and vortex assisted dispersive liquid–liquid microextraction for the extraction and analysis of ochratoxin A in dried fruit samples: Central composite design optimization
PublicationThis paper presents a new analytical procedure based on combination of homogeneous liquid–liquid extraction (HLLE) and vortex-assisted dispersive liquid–liquid microextraction (VA-DLLME) for the accurate and reliable determination of ochratoxin A (OTA) in dried fruit samples. To enable selective extraction of the OTA, six hydrophobic deep eutectic solvents (hDESs) were prepared and tested as extraction solvents. Optimization of...
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Application of chemometric modeling for ionic liquid-based ultrasonic-assisted dispersive liquid-liquid microextraction: Analysis of fosetyl-aluminum in fruit and vegetable samples
PublicationThis manuscript presents a new method for selective extraction and determination of fosetyl-aluminum in fruits and vegetable samples based on ultrasonic-assisted dispersive liquid-liquid microextraction method using ionic liquids (IL-UA-DLLME). A UV-Visible spectrophotometer was used for detection and quantification. Plants used for sample collection were grown under controlled conditions in a greenhouse. Central composite design...
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A multithreaded CUDA and OpenMP based power‐aware programming framework for multi‐node GPU systems
PublicationIn the paper, we have proposed a framework that allows programming a parallel application for a multi-node system, with one or more GPUs per node, using an OpenMP+extended CUDA API. OpenMP is used for launching threads responsible for management of particular GPUs and extended CUDA calls allow to manage CUDA objects, data and launch kernels. The framework hides inter-node MPI communication from the programmer who can benefit from...
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Analysis of bisphenols and their derivatives in infant and toddler ready-to-feed milk and powdered milk by LC MS/MS
PublicationReady-to-feed milk and powdered milk packed in different types of packaging lined with resin are chosen as the primary or complementary diet for infants and toddlers. An HPLC–MS/MS method was established and validated for the determination of nineteen bisphenols and their derivatives in such samples. The recoveries were from 31% to 120%, while the values of limit of detection and quantification were in the range of 0.24–0.40 and...
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublicationWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe 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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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublicationBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Mercury content in beetroot and beetroot-based dietary supplements
PublicationTotal mercury (THg) concentrations in fifty-four beetroot-based DSs and seven lots of conventional and organic beetroots (divided into unpeeled, peeled, and skins) were determined by direct thermal decomposition-gold amalgamation cold vapour atomic absorption spectrometry. The analytical procedure was optimised and validated. The recovery (%) for Hg was 101.9 and 92.73 in BCR-463 and DOLT 4, respectively. The intermediate precision...
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Ionogel sorbent coatings for determining organophosphorus and pyrethroid insecticides in water and fresh juice samples by headspace-solid phase microextraction
PublicationThe sol–gel method yielded three different ionogel sorbent coatings that were obtained based on a silica material containing ionic liquids (ILs) immobilized in its pores. Two ILs, triethylsulfonium bis(trifluoromethylsulfonyl) imide [Set3][TFSI] and 1-butyl-1-methylpiperidinium bis(trifluoromethylsulfonyl)imide [C4C1Pip][TFSI], as well as their equimolar mixture [Set3/C4C1Pip], were used to obtain ionogel fibers. The developed...
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Solvent dependency of carbon dioxide Henry's constant in aqueous solutions of choline chloride-ethylene glycol based deep eutectic solvent
PublicationThe Henry's constants of carbon dioxide absorbed in aqueous solutions of ethaline (choline chloride-ethylene glycol) were determined for temperatures ranging from 303.15 to 323.15 K based on solubility measurement at CO2 pressure ranging from 0 to 6 bar (0.6 MPa). These studies revealed that the Henry's constant increased with the increase of temperature. Data indicated the highest capacity of CO2 absorption is obtained for ethaline...
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Wykorzystanie wiązań niekowalencyjnych do otrzymywania jedno- i dwuskładnikowych struktur supramolekularnych
PublicationPrzedstawiona rozprawa doktorska dotyczy badań nad wykorzystaniem oddziaływań międzycząsteczkowych do projektowania i syntezy uporządkowanych struktur krystalicznych, ze szczególnym uwzględnieniem wiązań halogenowych i chalkogenowych jako stosunkowo nowych i bardzo atrakcyjnych z punktu widzenia inżynierii kryształu. Praca podzielona jest na kilka części. Pierwsza z nich stanowi wstęp teoretyczny obejmujący opis, założenia oraz...
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Investigation of buckling resistance of columns using non-linear static and dynamic analysis
PublicationThe aim of this paper is to investigate the stability process in an axially compressed column using a static and dynamic finite element analysis by taking both the geometric and material non-linearity into account. The perfect column and column with geometric imperfections were analysed. The linear buckling analyses were used to obtain the lowest buckling load and shapes of buckled forms that were taken into account as initial...
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Continuum models for pantographic blocks with second gradient energies which are incomplete
PublicationWe postulate a deformation energy for describing the mechanical behavior of so called pantographic blocks, that is bodies constituted by stacking of layers of pantographic sheets. We remark that the pantographic effect is limited in the plane of pantographic sheets and therefore only the second derivatives of transverse displacements along the pantographic fibers appear in the chosen deformation energy. We use this novel energy...
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Human Centric Lighting. The New X Factor?
PublicationWe live in challenging times, and one could even claim we’re experiencing a revolution in lighting with LED technology taking over the world. Part of this rapid change involves a concept called Human Centric Lighting (HCL). In Frankfurt this year, during Light+Building, it was the buzzword, with nearly every second manufacturer’s stand claiming they had figured out the special formula necessary to create perfect HCL illumination....
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The consideration to the dynamic systems parameter identification
PublicationIn this paper, a concept for continuous-time dynamic systems parameter identification using modulating function approach is presented. It refers to linear as well as selected non-linear systems. It shows the possibility of direct application without converting differential equation. In particular cases direct application can decrease the amount of computation in non-linear system identification, which generally requires Fourier...
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Efficient signal processing in spectroscopic optical coherence tomography
PublicationSpectroscopic optical coherence tomography (SOCT) is an extension of a standard OCT technique, which allows to obtain depth-resolved, spectroscopic information on the examined sample. It can be used as a source of additional contrast in OCT images e.g. by encoding certain features of the light spectrum into the hue of the image pixels. However, SOCT require computation of time-frequency distributions of each OCT A-scan, what is...
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Microemulsion Delivery Systems with Low Surfactant Concentrations: Optimization of Structure and Properties by Glycol Cosurfactants
PublicationExtensive use of microemulsions as delivery systems raises interest in the safe ingredients that can form such systems. Here, we assessed the use of two glycols, i.e., propylene glycol and pentylene glycol, and their mixtures to manipulate the properties and structure of microemulsions. Obtained systems with glycols were extensively characterized in terms of capacity to incorporate water phase, droplet size, polydispersity, structure...
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CONCRETE MIX DESIGN USING ABRAMS AND BOLOMEY METHODS
PublicationOne way to reduce the consumption of cement is to optimize its use. Many known methods of concrete design, based on the Abrams law and the Bolomey method. Therefore, the authors chose those methods for analysis. The concrete composition with the assumed strength class, calculated by any method differs significantly. This applies especially to the cement content, as its content in the composition of concrete varies from 20 to 50%....
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Mineral and Organic Matter Constituents in Weak Interfaces in Shales
PublicationThis paper identifies formation interfaces that would appear to be "weak interfaces", in the Jurassic, Early- Cretaceous Vaca Muerta formation, in the Neuquén Basin, Argentina. Significant distribution of the weak interfaces was observed including contacts between volcanic ash layers of varying thicknesses, calcite-filled veins, and contacts between lithology changes, such as between argillaceous mudstone and mottled carbonates....
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Numerical Study on Mitigation of Flow Maldistribution in Parallel Microchannel Heat Sink: Channels Variable Width Versus Variable Height Approach
PublicationMicrochannel heat sink on one hand enjoys benefits of intensified several folds heat transfer performance but on the other hand has to suffer aggravated form of trifling limitations associated with imperfect hydrodynamics and heat transfer behavior. Flow maldistribution is one of such limitation that exaggerates temperature nonuniformity across parallel microchannels leading to increase in maximum base temperature. Recently, variable...
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Multi-Criterial Design of Antennas with Tolerance Analysis Using Response-Feature Predictors
PublicationImperfect manufacturing is one of the factors affecting the performance of antenna systems. It is particularly important when design specifications are strict and leave a minimum leeway for a degradation caused by geometry or material parameter deviations from their nominal values. At the same time, conventional antenna design procedures routinely neglect to take the fabrication tolerances into account, which is mainly a result...
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Ukrainian Market of Electrical Energy: Reforming, Financing, Innovative Investment, Efficiency Analysis, and Audit
PublicationThe aim of this research is to determine the influence of electrical energy market regulation reform in Ukraine on the competitive environment, the reproduction processes of financial and innovative support, and the energy efficiency of the national economy. The authors have put forward and verified the hypothesis that, under conditions of institutional maturity of the Ukrainian electrical energy market, its liberalization and...
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Relationship between conversion rate of glucosinolates to isothiocyanates/indoles and genotoxicity of individual parts of Brassica vegetables
PublicationThe studies on the characterisation of glucosinolates (GLs) and their breakdown products in Brassicaceae species focus mainly on the edible parts. However, other products, e.g., dietary supplements, may be produced also from non-edible parts such as roots or early forms of growth: seeds or sprouts. Biological activity of these products depends on quantitative and qualitative GL composition, but is also strictly determined by GL...
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All graphs with paired-domination number two less than their order
PublicationLet G=(V,E) be a graph with no isolated vertices. A set S⊆V is a paired-dominating set of G if every vertex not in S is adjacent with some vertex in S and the subgraph induced by S contains a perfect matching. The paired-domination number γp(G) of G is defined to be the minimum cardinality of a paired-dominating set of G. Let G be a graph of order n. In [Paired-domination in graphs, Networks 32 (1998), 199-206] Haynes and Slater...
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On practical application of Shannon theory to character recognition and more
PublicationLet us consider an optical character recognition system, which in particular can be used for identifying objects that were assigned strings of some length. The system is not perfect, for example, it sometimes recognizes wrongly the characters "Y" and "V". What is the largest set of strings of given length for the system under consideration, which can be mutually correctly recognized, and the corresponding objects correctly identified?...
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Ocena stanu technicznego rurociągu przesyłowego zawiesiny popiołów w Elektrowni Ostrołęka B
PublicationPrzedmiotem pracy był rurociąg przesyłowy zawiesiny popiołów przesyłanych z Elektrowni Ostrołęka B. Celem pracy było potwierdzenie przynależności próbek yvyciętych z rurociągu do określonego gatunku stali i ocena stanu materiału po eksploatacji. Dla zrealizowania tego celu wykonano: - analizę składu chemicznego materiału pobranego ze stalowych rur, - mikroanalizę warstw wierzchnich na powierzchni wewnętrznej i zewnętrznej, -...
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Exploring universities' efficiency differentials between countries in a multi-year perspective: an application of bootstrap DEA and Malmquist index to Italy and Poland, 2001-2011
PublicationThis study employs data envelopment analysis (DEA) to evaluate relative efficiency of a sample of 54 Italian and 30 Polish public universities for the period between 2001 and 2011. The examination is conducted in two steps: first unbiased DEA efficiency scores are estimated and then are regressed on external variables to quantitatively asses the direction and magnitude of the impact of potential determinants. The analysis shows...
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On-line ranking of split graphs
PublicationA vertex ranking of a graph G is an assignment of positive integers (colors) to the vertices of G such that each path connecting two vertices of the same color contains a vertex of a higher color. Our main goal is to find a vertex ranking using as few colors as possible. Considering on-line algorithms for vertex ranking of split graphs, we prove that the worst case ratio of the number of colors used by any on-line ranking algorithm...
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Exploring efficiency differentials between Italian and Polish universities, 2001-2011
PublicationIn this study, data envelopment analysis (DEA) is used to evaluate the relative efficiency of a sample of 54 Italian and 30 Polish state universities over the period 2001–11. The investigation was conducted in two steps. Unbiased DEA efficiency scores were first estimated and then regressed on external variables to quantitatively assess the direction and size of the impact of potential determinants. The analysis reveals a strong...
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Structure and thermoelectric properties of Bi–Te alloys obtained by novel method of oxide substrates reduction
PublicationA novel method of thermoelectric materials fabrication has been developed. Oxide reagents have been melted at high temperature in air, quenched, milled to powder and reduced in hydrogen to form Bi–Te alloys. Structural and thermoelectric properties of samples have been investigated depending on initial composition and temperature of reduction process. Sample 25Bi2O3–75TeO2 reduced at 340 °C for 10 h has been found to be a p-type...
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Electricity Supplier Switching Process in Poland – a Process Based on the General Distribution Agreement
PublicationPoland, as a Member State of the European Union, is committed to respect the common rules on the electricity market, among other things. One of the most important examples of these regulations is the perception of energy as a commodity subject to competitive market mechanisms. Competitive processes introduced in the national electricity market enable energy consumers, i.a., choice of electricity supplier under the TPA formula....
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The Application of Cluster Analysis in the Assessment of the Weldability of Unalloyed Steels
PublicationNon-alloy steels constitute a large group of steels characterised by diversified chemical composition, structural morphology and a wide range of mechanical properties (determining weldability). The paper presents results of multidimensional analyses (based on cluster analysis) of 110 selected unalloyed steel grades. Properties adopted as diagnostic features included the chemical composition, mechanical properties (yield point)...
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Properties of Barium Cerate Thin Films Formed Using E-Beam Deposition
PublicationThis article focuses on the properties of the BaCeO3 thin films formed by electron-beam vapor deposition and investigates the formation of barium cerates on supports with different thermal expansion coefficients (Stainless Steel, Invar, Glass Sealing, and Inconel substrates) and the influence of the technological parameters on the properties of the formed thin films with an emphasis on the stability of the films. Morphology and...
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Effects of V2O5 Additive on Structure and Dielectric Properties of BiNbO4 Ceramics
PublicationGoal of the present research was to investigate the influence of V2O5 additive on the structure and dielectric properties of BiNbO4 ceramics. To fabricate BiNbO4 ceramics with V2O5 added the solid state reaction route and pressureless sintering was utilized. Thus obtained ceramics was characterized in terms of its microstructure (SEM), chemical composition (EDS), phase composition and crystalline structure (X-ray phase and structural...
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Thermodynamic study of binary mixtures of 2-propanol with ionic liquids, 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, 1-hexyl-3-methylimidazolium trifluoromethanesulfonate and triethylhexylammonium bis(trifluoromethylsulfonyl)imide
PublicationIn this work, densities, speeds of sound, refractive indices and viscosities of three binary mixtures containing the ionic liquids 1-hexyl-3-methylimidazolium bis(trifluoromethyl-sulfonyl)imide, 1-hexyl-3-methylimidazolium trifluoromethanesulfonate and triethylhexyl-ammonium bis(trifluoromethylsulfonyl)imide, mixed with 2-propanol at wide temperature and composition ranges at atmospheric pressure have been measured. From these...
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X-RAY DIFFRACTION STUDY OF BISMUTH LAYER-STRUCTURED MULTIFERROIC CERAMICS
PublicationGoal 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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Structural and catalytic properties of ceria layers doped with transition metals for SOFCs fueled by biogas
PublicationThe aim of this paper was to investigate an influence of the nanocrystalline Ce0.8A0.2O2-δ (A = Mn, Fe, Co, Ni, Cu) materials on the direct internal reforming of biogas in SOFC. Structural analysis of fabricated compounds has been done. An in-situ analysis of a composition of outlet gases from operating SOFC was performed using FTIR spectroscopy with simultaneous electrical tests. It was found out, that type of dopant strongly...
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Water sorption and blistering of GFRP laminates with varying structures
PublicationThe microstructures, water absorption as well as blistering was studied for bi- and tri- axial glass fibre vinyl ester and polyester -matrix laminates coated with gel coat layer and uncoated. The effect of manufacturing technique on water sorption characteristics was considered. It was found that water sorption characteristics of GFRP depend on manufacturing methods. The least water intake was found for specimens having perfect...
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Negative Poisson’s ratio from pentagons: A new auxetic structure combining three different auxetic mechanisms
PublicationA novel class of two-dimensional auxetic structures based on the pentagon motif is proposed. Their mechanical properties are investigated by combining molecular mechanics simulations with a simple three-parameter mechanical model which assumes perfectly elastic behavior. It is predicted that the proposed structures – termed as double re-entrant honeycomb – may possess unique mechanical characteristics, which include complete and...
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The impact of end-user participation in IT projects on product usability
PublicationMany companies implementing new IT projects encounter numerous problems with ensuring good final product usability. The strong market competition they experience often results in necessity of undertaking difficult decisions with regard to cost minimization. This may force cuts in usability expertise and consulting, most often by limiting end-user participation in the project. However, it may also result in serious consequences...
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Community of Practice for Product Innovation Towards the Establishment of Industry 4.0
PublicationThe aim of this paper is to present the necessity of formulating the Community of Practice for Product Innovation process based on Cyber-Physical Production Systems towards the establishment of Industry 4.0. At this developing phase of Industry 4.0, there is a need to define a clear and more realistic approach for implementation process of Cyber-Physical Production Systems in manufacturing industries. Today Knowledge Management...
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Silicon Oxycarbide (SiOC) Ceramic Materials as Anodes for Lithium Ion Batteries
PublicationPolymer derived ceramics (PDCs) have attracted attention as alternative anode material for Li-ion batteries. It has been found that ternary SiOC and SiCN ceramics obtained through pyrolysis of various preceramic polymers display high reversible capacities of 500 – 650 mAh/g. In this work we try to correlate the electrochemical performance of polymer derived silicon oxycarbide with its chemical composition and microstructural features....