Search results for: POLYESTERS, SOLID STATE NMR, DFT CALCULATIONS
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Formation of polyphosphorus ligands mediated by zirconium and hafnium complexes
PublicationThe reactions of R2P–P(SiMe3)Li (R = tBu, iPr, iPr2N) with [Cp2MCl2] (M = Zr, Hf), [Cp∗CpZrCl2] and [CpZrCl3] yielded polyphosphorus (mainly hexaphosphorus) compounds which can be viewed as intermediates between R2P–P(SiMe3)Li and derivatives of 1,2,3,4-tetraphosphabicyclo[1.1.0] butane. Thus R2P–P(SiMe3)Li can act as a building block for the formation of the P2 ligand and the R2P–P(P2) and R2P–P(P2)P–PR2 moieties. Solid state...
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Praktyczne zastosowania analizy wrażliwości na przykładzie projektowania tarczy
PublicationW pracy przedstawiono przykłady zastosowania analizy wrażliwości przy projektowaniu tar-czy. Badano wpływ zmian grubości obszarów tarczy – zmiennej projektowej – na przemiesz-czenie wybranego punktu tarczy – zmiennej stanu. Zaproponowano metodę projektowania polegającą na zwiększeniu grubości obszarów tarczy, których wpływ na wariację zmiennej stanu (wrażliwość) jest największa. Do obliczeń numerycznych korzystano z metody elemen-tów...
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Preparation and Characterization of Nanomaterial Consisting of Silica Aerogel & Carbon Tested as an Electrode in Non-Aqueous Media Containing Lithium Salt.
PublicationSilica aerogel (SiO2ag) was combined with carbonaceous material in the pyrolysis process of hydrocarbons. The obtained nanocomposite SiO2ag/C was amorphous, partially preserving the porous structure of SiO2ag. The specific surface area changes from 445.6 m2/g for pure SiO2ag to 205.52 m2/g SiO2ag/C. The 29Si MAS-NMR shows a three-dimensional matrix with silicon atoms connected to other silicon atoms by four...
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Drewniane więźby dachowe żuławskich domów podcieniowych typu III – badania, stan zachowania, analiza
PublicationZabytkowe domy podcieniowe ujścia Delty Wisły były obiektem zainteresowań wielu badaczy, jednak ich prace koncentrowały się głównie na aspektach historyczno-architektonicznych. Nie ma publikacji skupiających się na szczegółach i dokładnych analizach ustrojów budowlanych dla tej grupy historycznych obiektów. Artykuł jest rezultatem badań terenowych, kwerendy archiwalnej i obliczeń wykonanych przez autora....
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublicationThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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Production of singlet oxygen atoms by photodissociation of oxywater
PublicationQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
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Electrochemical properties of porous Sr0.86Ti0.65Fe0.35O3 oxygen electrodes in solid oxide cells: Impedance study of symmetrical electrodes
PublicationThis work evaluates porous Sr0.86Ti0.65Fe0.35O3 (STF35) as a possible oxygen electrode material for Solid Oxide Cells. The powder synthesis was performed by solid state method. Characterization included DC electrical conductivity study of sintered bulk samples and impedance spectroscopy study of symmetrical electrodes deposited on gadolinium doped ceria substrates. Measurements were carried out in atmospheres with different pO2...
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Development of iron doped strontium titanates as oxygen electrode for solid oxide fuel cells
PublicationProducing efficient solid oxide fuel cells (SOFC) without the use of harmful elements is one of the current challenges. Increasing the safety of people and reducing production costs is possible, among others, thanks to the use of iron doped strontium titanates as porous oxygen electrodes. In this thesis, the results of research on iron doped strontium titanates as potential oxygen electrodes for SOFC are presented. The research...
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Impact of thermal backfill parameters on current-carrying capacity of power cables installed in the ground
PublicationProper design of power installations with the participation of power cables buried in homogeneous and thermally well-conductive ground does not constitute a major problem. The situation changes when the ground is non-homogeneous and thermally low-conductive. In such a situation, a thermal backfill near the cables is commonly used. The optimization of thermal backfill parameters to achieve the highest possible current-carrying capacity...
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Physical properties and electronic structure of La3Co and La3Ni intermetallic superconductors
PublicationLa3Co and La3Ni are reported superconductors with transition temperatures of 4.5 and 6 K, respectively. Here, we reinvestigate the physical properties of these two intermetallic compounds with magnetic susceptibility χ, specific heat Cp and electrical resistivity ρ measurements down to 1.9 K. Although bulk superconductivity is confirmed in La3Co, as observed previously, only a trace of it is found in La3Ni, indicating that the...
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Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
PublicationThe highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5−10.7 eV (275.5−118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator...
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Optoelectronic properties of curved carbon systems
PublicationSystematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...
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Li nucleation on the graphite anode under potential control in Li-ion batteries
PublicationApplication of Li-ion batteries in electric vehicles requires improved safety, increased lifetime and high charging rates. One of the most commonly used intercalation anode material for Li-ion batteries, graphite, is vulnerable to Li nucleation, a side reaction which competes with the intercalation process and leads to loss of reversible capacity of the battery, ageing and short-circuits. In this study, we deploy a combined grand...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Experimental and theoretical study on high-temperature creep of VT6 titanium alloy under multi-axial loading conditions
PublicationIn the framework of damage mechanics, we discuss a new mathematical model that describes the kinetics of the stress–strain state and damage accumulation during material degradation by the mechanism of long-term strength under complex multiaxial stress state. An experimental and theoretical technique is proposed for determination of material parameters and scalar constitutive functions for damaged media based on specially set experiments...
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Influence of the annealing condictions on the chemical structure of LaBaGdCo ceramics
Open Research DataCeramic samples based on Barium, Lanthanum, Gadolinium and Cobaltium were produced by solid state reaction. After sintring in a furnance, samples were annealed at 300 Celsius degree in wet and dry atmosphere. Annealing takes 72h or 2h. Results of annealing were observed by X-Ray photoemission spectroscopy (XPS), OmicronNanotechnology. XPS analysis...
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INFLUENCE OF SOLID PARTICLE CONTAMINATION ON THE WEAR PROCESS IN WATER LUBRICATED MARINE STRUT BEARINGS WITH NBR AND PTFE BUSHES
PublicationThis paper reports on a study of the influence of solid particle contamination on the wear process in water-lubricated slide bearings (steel-acrylonitrile-butadiene rubber (NBR) and steel- polytetrafluoroethylene (PTFE)). To compare the wear of the shaft journal and bushes (NBR and PTFE) when lubricated with fresh water and contaminated water, an experiment was carried out to identify key factors that influence the state of wear...
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Influence of Phase Composition on Dielectric Properties of Bismuth-Based Ceramics with Scheelite-Type Structure
PublicationGoal of the present research was to study dielectric properties of BiNbO4 ceramics fabricated by solid state reaction route followed with pressureless sintering. The samples were fabricated from the mixture of oxides, viz. Nb2O5 and Bi2O3. Apart from stoichiometric amount an excess of 3%, 5% and 10% by mole of Bi2O3 was used. It was found that an excess amount of Bi2O3 oxide caused formation of Bi5Nb3O15 minor phase in amount of...
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Charge-assisted N(+)–H···(−)S hydrogen bonds in the crystal structure of selected diammonium thiophenolates.
PublicationNew salts of thiophenol with three flexible aliphatic diamines H2N(CH2)nNH2 (n = 2, 4 and 6) have been synthesized and characterized by elemental analyses, IR spectroscopy and X-ray crystallography in order to analyze their supramolecular architecture. Structural analyses indicate that in the crystals, proton transfer has occurred, with the –SH group giving (+)N–H···S(−) hydrogen bonding interaction. The structure of compound 1...
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Interplay of hydrogen bonding and aryl-perfluoroaryl interactions in construction of supramolecular aggregates
PublicationThe stacking between aryl and perfluoroaryl units is an important class of the aromatic – aromatic interactions that has attracted rapidly growing interest in recent years. Continuing interest of our group in this subject it had been prepared three new complexes of pentafluorobenzoic acid with benzyl alcohol, 4-methylbenzyl alcohol and 4-tert-butylbenzyl alcohol and in the next step investigated their self-assembly modes by...
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Helicity discrimination in N,N'-dibenzoyl-1,2,3,4,7,8,9,10-octahydro-1,10-phenanthrolines and their thiono- and selenocarbonyl analogues by inclusion complexation with chiral diols
PublicationX-ray crystallographic analysis of the title compounds revealed that they assume a folded helical con- formation of an approximate C2 symmetry in the solid state. Dithioamide, diselenoamide and monoselenoamide were resolved to enantiomers by inclusion crystallization with optically active diols (TADDOLs). The absolute configuration of the guest molecules in the complexes was assigned as P. The optical activity of the resolved compounds...
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Reliability Analysis of Sea Cliff Slope Stability by Point Estimate Method
PublicationThe paper presents a reliability analysis of a sea cliff slope. The cliff, located in Jastrzębia Góra, is characterised by a complicated geological structure. Although currently stable, it is in fact close to the limit state. The objective of this paper is to present the point estimate method (PEM) of determining the mean value and standard deviation of the safety factor of the slope. Assuming its normal distribution, these statistical...
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Probabilistic estimation of diverse soil condition impact on vertical axis tank deformation
PublicationThe calculations of fuel tanks should take into account the geometric imperfections of the structure as well as the variability of the material parameters of the foundation. The deformation of the tank shell can have a significant impact on the limit state of the structure and its operating conditions. The paper presents a probabilistic analysis of a vertical-axis, floating-roof cylindrical shell of a tank with a capacity of 50000...
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Reliability Analysis of Sea Cliff Slope Stability by Point Estimate Method
PublicationThe paper presents a reliability analysis of a sea cliff slope. The cliff, located in Jastrzębia Góra, is characterised by a complicated geological structure. Although currently stable, it is in fact close to the limit state. The objective of this paper is to present the point estimate method (PEM) of determining the mean value and standard deviation of the safety factor of the slope. Assuming its normal distribution, these statistical...
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Electrochemical, theoretical and surface physicochemical studies of the alkaline copper corrosion inhibition by newly synthesized molecular complexes of benzenediamine and tetraamine with π acceptor
PublicationTwo charge transfer complexes, namely [(BDAH)+(PA−)] CT1 [(BTAH)2+(PA−)2] and CT2 (BDAH = 1,2-benzenediamine, BTAH = 1,2,4,5-benzenetetramine, and PA− = 2,4,6-trinitrophenolate), were synthesized and fully characterized using various spectroscopic techniques. CT1 and CT2 were tested as inhibitors to effectively control the uniform and anodic corrosion processes of copper in an alkaline electrolyte (1.0 M KOH) using various electrochemical...
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Improving the procedure of probabilistic load testing design of typical bridges based on structural response similarities
PublicationThis paper concerns load testing of typical bridge structures performed prior to operation. In-situ tests of a two-span post-tensioned bridge loaded with three vehicles of 38-ton mass each formed the input of this study. On the basis of the results of these measurements, an advanced FEM model of the structure was developed for which the sensitivity analysis was performed for chosen uncertainty sources. Three uncorrelated random...
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublicationThis PhD thesis focuses on the fragmentation mechanism of the furan molecule in the gas phase. The approach taken in this work comprised of three theoretical methodologies considering the dynamical, energetical and entropic aspects of the studied process. First, molecular dynamics simulations were performed. Next, the potential energy surfaces were explored at the DFT/B3LYP level of theory. Finally, a new statistical Microcanonical...
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Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y3GaO6
PublicationWe have studied alkaline-earth-metal-doped Y3GaO6 as a new family of oxide-ion conductor. Solid solutions of Y3GaO6 and 2% −Ca2+-, −Sr2+-, and −Ba2+-doped Y3GaO6, i.e., Y(3−0.06)M0.06GaO6−δ (M = Ca2+, Sr2+, and Ba2+), were prepared via a conventional solid-state reaction route. X-ray Rietveld refined diffractograms of all the compositions showed the formation of an orthorhombic structure having the Cmc21 space group. Scanning electron...
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Copper(I) halide cluster-based coordination polymers modulated by chiral ditopic dithiodianthranilide ligands: synthesis, crystal structure and photoluminescence
PublicationReaction of copper(I) halides with chiral dithiodianthranilidesmdtaandbdtaafforded polymeric complexeswhere polynuclear CuX clusters were linked together by ditopic bridging ligands into 1D chains or 2D layerstructures. In the case of racemic ligands double stranded chain polymers were formed where the Cu4X4(X = I or Br) cores are connected by enantiomeric pairs of the ditopic ligands. In contrast, a homochiralmdtaligand created...
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Experimental Verification of the CFD Model of the Squeeze Film Lifting Effect
PublicationAbstract: The presented study shows the results of the research into the squeeze film levitation phenomena. The system introduced in the investigation is composed of a vibrating surface, air squeeze film, and the surface of the body freely suspended over the film. The use of the CFD (Computational Fluid Dynamics) model used in the system allows us to determine the steady state, periodic behavior of the air film (described by Navier–Stokes,...
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Water uptake and energetics of the formation of barium zirconate based multicomponent oxides
PublicationA group of multi-component oxides based on BaZrO3 have been prepared using a solid-state reaction method and examined in terms of their water uptake and thermodynamics of formation. Depending on the type and amount of acceptor substitution, the synthesized compounds exhibit various proton defect concentrations, reaching up to 0.2 mol/mol for a compound containing 10 different elements in the B-sublattice, where 50% of them are...
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Diatoms Biomass as a Joint Source of Biosilica and Carbon for Lithium-Ion Battery Anodes
PublicationThe biomass of one type cultivated diatoms (Pseudostaurosira trainorii), being a source of 3D-stuctured biosilica and organic matter—the source of carbon, was thermally processed to become an electroactive material in a potential range adequate to become an anode in lithium ion batteries. Carbonized material was characterized by means of selected solid-state physics techniques (XRD, Raman, TGA). It was shown that the pyrolysis...
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Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublicationSelf-assembled bi- and polymetallic complexes of CoII, NiII, ZnII, and CdII were obtained by the reaction of 4,4′-azopyridine (azpy) with metal tri-tert-butoxysilanethiolates (Co, 1; Cd, 2), acetylacetonates (Ni, 3; Zn, 4), and acetates (Cd, 5). All compounds were characterized by single-crystal X-ray structure analysis, elemental analysis, FTIR spectroscopy, and thermogravimetry. Complexes 1, 2 and 4, 5 exhibit diverse structural...
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Correlation between structural and electrical properties in highly porous (Y,Sr)(Ti,Nb)O3-delta SOFC anodes
PublicationIn order to find a relationship between structural and electrical properties, niobium and yttrium doped SrTiO3 ceramics were prepared via solid-state reaction. The samples were sintered in hydrogen and air conditions. The samples were also fabricated with a pore-former to obtain highly porous specimens. The electrical properties of Nb-doped SrTiO3 samples and yttrium and niobium co-doped SrTiO3 were compared. The comparable electrical...
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New heterometallic Co/Zn, Ag/Co, and Ag/Zn imidazolates: structural characterization and catalytic activity in the oxidation of organic compounds
PublicationNanocrystalline powders of monometallic and bimetallic imidazolates of Co, Zn, and Ag were produced by a reaction carried out in water. The powders were characterized by powder X-ray diffraction and the crystal structures of new compounds Ag2ZnIm4 and Ag2CoIm4 (Im = imidazolate) were solved. Heterometallic Co/Zn imidazolates showed the standard ZIF-8 crystal structure while Ag/Zn and Ag/Co systems were isostructural with the copper...
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π-Indenyl substituted zirconium compounds containing terminal bondedphosphanylphosphido ligands [Ind2Zr(Cl){(Me3Si)P-PR2-jP1}]. Synthesis,X-ray analysis and NMR studies
PublicationPraca prezentuję reakcję kompleksów indenylowych cyrkonu z solami litowymi difosfanów o ogólnym wzorze R2P-P(SiMe3)Li, gdzie R = tBu, Et2N, iPr2N. W wyniku tych reakcji otrzymano 3 nowe kompleksy fosfanylofosfidowe.Otrzymane nowe kompleksy zbadano przy pomocy technik rentgenowskiej analizy strukturalnej i NMR.Dichloro-bis(indenyl)zirconium(IV) reacts with lithium derivatives of diphosphanes R2P-P(SiMe3)Li (R = tBu, Et2N, iPr2N)...
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Closed-form expression for the magnetic shielding constant of the relativistic hydrogenlike atom in an arbitrary discrete energy eigenstate: Application of the Sturmian expansion of the generalized Dirac–Coulomb Green function
PublicationWe present analytical derivation of the closed-form expression for the dipole magnetic shielding constant of a Dirac one-electron atom being in an arbitrary discrete energy eigenstate. The external magnetic field, by which the atomic state is perturbed, is assumed to be weak, uniform, and time independent. With respect to the atomic nucleus we assume that it is pointlike, spinless, motionless, and of charge Ze. Calculations are...
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Fabrication of ILs-Assisted AgTaO3 Nanoparticles for the Water Splitting Reaction: The Effect of ILs on Morphology and Photoactivity
PublicationThe design of an active, stable and ecient photocatalyst that is able to be used for hydrogen production is of great interest nowadays. Therefore, four methods of AgTaO3 perovskite synthesis, such as hydrothermal, solvothermal, sol-gel and solid state reactions, were proposed in this study to identify the one with the highest hydrogen generation eciency by the water splitting reaction. The comprehensive results clearly show that...
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Schemat powstawania rys na przykładzie osiowo rozciąganego pręta żelbetowego
PublicationW artykule przedstawiono w sposób schematyczny ideę powstawania kolejnych rys w konstrukcjach żelbetowych na przykładzie osiowo rozciąganego pręta. Opisano początkowy oraz końcowy stan zarysowania. Wyprowadzono wzór na szerokość rysy. Przedstawiono interpretację geometryczną rys dla fazy początkowego zarysowania oraz efekt tension stiffening na przykładzie elementu osiowo rozciąganego. Przedstawiono przykładowe obliczenia miary...
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The topography of as-quenched and heat treated 58(2Bi2O3-V2O5)-42SrB4O7 glasses measured with confocal microscope
Open Research DataThe topography of as-quenched and heat treated 58(2Bi2O3-V2O5)-42SrB4O7 glasses measured with confocal microscope.
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Valence state of Manganium in a MnCoO ceramics
Open Research DataManganium -cobalt based ceramics materials were produced by solid state reaction and sintred in a furnance in air atmosphere for 20h. Annealing temperature was 600 Celsius degree. For investigations a series of samples, with a various composition was chosen: MnCoO, Mn, Co2O and Mn2CoO. In order to determine valence states of the Mn, X-Ray photoemission...
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Linear impedance of 58(2Bi2O3-V2O5)-42SrB4O7 glass measured with impedance spectroscopy method at low temperature region
Open Research DataThe linear electrcial properties of 58(2Bi2O3-V2O5)-42SrB4O7 glass was measured by impedance spectroscopy method.
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Linear impedance of 5(2Bi2O3-V2O5)-95SrB4O7 glass measured with impedance spectroscopy method at low temperature region
Open Research DataThe linear electrcial properties of 5(2Bi2O3-V2O5)-95SrB4O7 glass was measured by impedance spectroscopy method.
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Linear impedance of 50(2Bi2O3-V2O5)-50SrB4O7 glass measured with impedance spectroscopy method at low temperature region
Open Research DataThe linear electrcial properties of 50(2Bi2O3-V2O5)-50SrB4O7 glass was measured by impedance spectroscopy method.
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Linear impedance as a function of A.C. voltage for 50(2Bi2O3-V2O5)-50SrB4O7 glass measured with impedance spectroscopy method
Open Research DataThe linear electrcial properties as a function of A.C. voltage for 50(2Bi2O3-V2O5)-50SrB4O7 glass was measured by impedance spectroscopy method.
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Investigations of the valence state of Co in a MnCoO ceramics
Open Research DataMcCoO ceramics materials were produced by solid state reaction and sintred in a furnance in air atmosphere for 20h. Annealing temperature was 600 Celsius degree. For investigations a series of samples, with a various composition was chosen: MnCoO, Mn, Co2O and Mn2CoO. Chemical behaviour of the Cobaltium was measured by XPS method. The analyses were...
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Wiktoria Wojnicz dr hab. inż.
PeopleDSc in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2019 PhD in Mechanics (in the field of Biomechanics) - Lodz Univeristy of Technology, 2009 (with distinction) List of papers (2009 - ) Wojnicz W., Wittbrodt E., Analysis of muscles' behaviour. Part I. The computational model of muscle. Acta of Bioengineering and Biomechanics, Vol. 11, No.4, 2009, p. 15-21 Wojnicz W., Wittbrodt E., Analysis of...
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Superconductivity in a breathing kagome metals ROs2 (R = Sc, Y, Lu)
PublicationWe have successfully synthesized three osmium-based hexagonal Laves compounds ROs2 (R = Sc, Y, Lu), and discussed their physical properties. LeBail refinement of pXRD data confirms that all compounds crystallize in the hexagonal centrosymmetric MgZn2- type structure (P63/mmc, No. 194). The refined lattice parameters are a = b = 5.1791(1) Å and c = 8.4841(2) Å for ScOs2, a = b = 5.2571(3) Å and c = 8.6613(2) Å for LuOs2 and a =...
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Ultrasound-Assisted Dispersive Liquid-Liquid Microextraction Using Deep Eutectic Solvents (DESs) for Neutral Red Dye Spectrophotometric Determination
PublicationDeep eutectic solvents (DES), which have low toxicity and are low cost, biodegradable, and easily synthesized, were used for the extraction of neutral red (NR) dye before its spectrophotometric analysis. DES, containing choline chloride as a hydrogen bond acceptor and phenol as a hydrogen bond donor with a molar ratio of 1:2, was used for the extraction of NR dye from aqueous media. The possible interaction of different DESs with...
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Influence of Processing Conditions on Crystal Structure of Bi6Fe2Ti3O18 Ceramics
PublicationAim of the present research was to apply a solid state reaction route to fabricate Aurivillius-type ceramics described with the formula Bi6Fe2Ti3O18 (BFTO) and reveal the influence of processing conditions on its crystal structure. Pressureless sintering in ambient air was employed and the sintering temperatures were 850 and 1080 °C. It was found that the fabricated BFTO ceramics were multiphase ones. They consisted of two Bim+1Fem-3Ti3O3m+3...