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Search results for: physics
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The importance of the shape of the protein–water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationA single kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in the solvation shell change along with the nature of the neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water are not very different from bulk water. The local...
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Microstructural and electrical properties of Y0:07Sr0:93−xTiO3− perovskite ceramics
PublicationIn order to find a relationship between electrical and microstructural properties, yttrium-doped strontium titanate (7 mol%) with various values of strontium nonstoichiometry was investigated and shown in this work. It has been observed that yttrium doping can affect the electrical properties of SrTiO3 to a great extent. Moreover, the microstructural and electrical properties can be influenced by strontium nonstoichiometry. The...
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Theoretical study of highly-excited states of KRb molecule
PublicationSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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Detection of person presence and its activity in the bathtub
PublicationA practical application of a bioimpedance technique for a detection of a bathing person is presented in the paper. It addresses the possibility of supervising people in the bathtub without voiding of their intimacy. The measurement system installed in a fiber-glass or a plastic bathtub is able to detect a presence of the bathing person, to estimate its activity and thus to detect potentially dangerous events. In the paper a principle...
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Selection of excitation signals for high-impedance spectroscopy
PublicationA method of fast impedance spectroscopy of technical objects with high impedance (|Zx| > 1 GOhm) is evaluated in this paper. An object is excited with a signal generated by a digital-to-analog converter (DAC) located on the U2531A DAQ module. Response signals proportional to current flowing through and voltage across the measured object are sampled by analog-to-digital converters (ADC) in the DAQ module. The object impedance spectrum...
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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublicationA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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Nonlinear increase in bubbles radii caused by sound in a bubbly liquid
PublicationThe nonlinear interaction of acoustic and entropy modes in a bubbly liquid is considered. The reasons for interaction are both nonlinearity and dispersion. In the field of intense sound, a decrease in the mixture density is predicted. That corresponds to the well-established growth of bubbles volumes due to rectified diffusion. The nonlinear interaction of modes as a reason for a bubble to grow due to sound, is discovered. The...
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Acoustic heating produced in the thermoviscous flow of a Bingham plastic
PublicationThis study is devoted to the instantaneous acoustic heating of a Bingham plastic. The model of the Bingham plastic's viscous stress tensor includes the yield stress along with the shear viscosity, which differentiates a Bingham plastic from a viscous Newtonian fluid. A special linear combination of the conservation equations in differential form makes it possible to reduce all acoustic terms in the linear part of of the final equation...
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The study of structure and surface morphology of lithium titanate sol-gel derived thin films
PublicationIn this paper the structure and the surface morphology of lithium titanate (LTO) thin films are presented. Nanocrystalline thin films were prepared by sol–gel method. To examine the influence of the annealing time on as-prepared films crystallization, the coatings were heated at different temperatures in the range of 500 °C–600 °C for 10, 20, 40 and 80 h. The structure of the obtained material was investigated using the X-ray diffraction...
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Optimal configuration of an electrode array for measuring ventricles' contraction
PublicationAn influence of an electrode-array configuration on an impedance signal composition for a fixed spatial distribution of its sources is examined in the paper. The Finite Element Method and Geselowitz relationship were used for examining three different electrode-arrays. A sensitivity approach was used to evaluate each configuration assuming that localization of the signal source is known. A conductivity change, thus the source of...
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Recent progress in experimental studies of electrohydrodynamic flow in electrostatic precipitators
PublicationMany experimental, theoretical and numerical works were devoted to the electrohydrodynamic (EHD) flow generated in electrostatic precipitators (EPSs). The generally accepted conclusion from these studies is that the EHD flow plays an important role in the particle collection in ESPs. However, despite of the recent fast progress in numerical simulation and experimental techniques used in the ESPs studies many problems related to...
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Applicability of an effective conductivity approach in modeling thoracic impedance changes
PublicationThis paper describes numerical simulations of the influence of conductivity changes inside a volume conductor on impedance changes measured on its surface. A simple model based on the finite element method has been developed to estimate an applicability of the effective conductivity theory in human chest modeling. The model consisted of a cylinder with two concentric spheres inside. Simulations were performed for two cases: first...
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Acoustic field and the entropy mode induced by it in a waveguide filled with some non-equilibrium gases
PublicationThe non-linear propagation of an acoustic beam in a rectangular waveguide is considered. The medium of sound propagation, is a gas where thermodynamically non-equilibrium processes take place: such as exothermic chemical reactions or excitation of vibrational degrees of a molecule’s freedom. The incident and reflected compounds of the acoustic field do not interact in the leading order in the case of periodic weakly nonlinear sound...
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Determination of time delay between ventricles contraction using impedance measurements
PublicationThe paper presents a novel approach to assessment of ventricular dyssynchrony basing on multichannel electrical impedance measurements. Using a proper placement of electrodes, the sensitivity approach allows estimating time difference between chambers contraction from over determined nonlinear system of equations. The theoretical considerations which include Finite Element Method simulations were verified using measurements on...
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Application of the tetraphenylphosphonium tetraphenylborate (TPTB) assumption to the thermodynamic properties of solvated ions in dimethylsulfoxide
PublicationW niniejszej pracy za pomocą spektroskopii ATR FTIR sprawdzano możliwość zastosowania tetrafenyloboranu tetrafenylofosfoniowego w metodzie elektrolitu wzorcowego, służącej do podziału wielkości termodynamicznych elektrolitów w dimetylosulfotlenku na udziały jonowe. Jednoznacznie stwierdzono, że poza termodynamiczne założenie o identycznych oddziaływaniach jonów w elektrolicie wzorcowym z cząsteczkami DMSO jest nieprawdziwe. Uzyskane...
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generation of the vorticity mode by sound in a bingham plastic
PublicationThis study investigates interaction between acoustic and non-acoustic modes, such as vorticity mode,in some class of a non-newtonian fluid called Bingham plastic. The instantaneous equations describinginteraction between different modes are derived. The attention is paid to the nonlinear effects in the fieldof intense sound. The resulting equations which describe dynamics of both sound and the vorticity modeapply to both periodic...
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Water-mediated long-range interactions between the internal vibrations of remote proteins
PublicationIt is generally acknowledged that the mobility of protein atoms and the mobility of water molecules in the solvation layer are connected. In this article, we answer the question whether a similar interdependence exists between the motions of atoms of proteins separated by the hydration layers of variable thickness. The system consisted of a kinesin catalytic domain and a tubulin dimer. It was studied using molecular dynamics simulations....
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In situ spectroelectrochemical and theoretical study on the oxidation of a 4H-imidazole-ruthenium dye adsorbed on nanocrystalline TiO2thin film electrodes
PublicationTerpyridine 4H-imidazole-ruthenium(ii) complexes are considered promising candidates for use as sensitizers in dye sensitized solar cells (DSSCs) by displaying broad absorption in the visible range, where the dominant absorption features are due to metal-to-ligand charge transfer (MLCT) transitions. The ruthenium(iii) intermediates resulting from photoinduced MLCT transitions are essential intermediates in the photoredox-cycle...
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Electron ionization and low energy electron attachment to molecules of biological interest
PublicationEthylenediaminetetraacetic acid (EDTA) and 2-amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) were investigated by electron impact ionization and low energy electron attachment. Both compounds are components of biological buffers and often are used as DNA stabilizers in irradiation studies. hus it is of a great importance to understand their potential interactions with radiation. Our results revealed that at least one of them, EDTA, may...
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Charge transfer and formation of complexes in the He+ collisions with the furan molecules
PublicationCharge transfer and formation of the collision complexes have been studied experimentally in fragmentation of the furan molecules in collisions with He+ cations. The excited atomic and diatomic fragments of furan have been identified using collision-induced luminescence spectroscopy. Charge transfer ionization of the furan molecules has been observed in production of helium atoms in the excited 1s4d 1D2, 3D1,2,3 states. The fragmentation...
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Hydrogen migration observed in fragmentation of the pyridine molecules in collisions with the H+, H2+, He+and He++cations
PublicationThe hydrogen atom migration preceding fragmentation of the pyridine molecules by the H+, H2+, He+ and He++ collisions has been investigated in the 5-2000 eV energy range. The pyridine molecule structure is lacking of the NH group, thus formation of the NH radicals is an evidence of the H atom relocation prior to the cation-induced fragmentation. The NH(A3Π) fragmentation yields measured by detecting its A3Π→X3Σ− fluorescence show...
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Experimental study on the effectiveness of polymer damper in damage reduction of temporary steel grandstand
PublicationA large number of accidents, involving collapses of temporary grandstands during different types of events, were observed in the past. If the synchronized movement of people is tuned with the natural frequency of the affected part of the structure, resonance might occur. It may lead to severe damages of grandstands, their collapse or panic among the spectators. The aim of the paper is to assess, through preliminary experimental...
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Absence of superconductivity in fluorine-doped neptunium pnictide NpFeAsO
PublicationX-ray diffraction, specific heat, magnetic susceptibility and inelastic x-ray scattering measurements on the transurarium oxypnictides NpFeAsO and NpFeAsO0.85F0.15 are presented. No superconductivity down to 2 K was observed upon fluorine doping, contrary to the structurally analogous rare-earth pnictides. No modification of the phonon density of states was observed upon doping with fluorine. We discuss our results in light of...
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Wavepacket of the Universe and its Spreading
PublicationWavepackets in quantum mechanics spread and the Universe in cosmology expands. We discuss a formalism where the two effects can be unified. The basic assumption is that the Universe is determined by a unitarily evolving wavepacket defined on space-time. Space-time is static but the Universe is dynamic. Spreading analogous to expansion known from observational cosmology is obtained if one regards time evolution as a dynamical process...
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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublicationWe report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...
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Water-mediated influence of a crowded environment on internal vibrations of a protein molecule
PublicationThe influence of crowding on the protein inner dynamics is examined by putting a single protein molecule close to one or two neighboring protein molecules. The presence of additional molecules influences the amplitudes of protein fluctuations. Also, a weak dynamical coupling of collective velocities of surface atoms of proteins separated by a layer of water is detected. The possible mechanisms of these phenomena are described....
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Analytical studies of spectrum broadcast structures in quantum Brownian motion
PublicationSpectrum broadcast structures are a new and fresh concept in the quantum-to-classical transition, introduced recently in the context of decoherence and the appearance of objective features in quantum mechanics. These are specific quantum state structures, responsible for the objectivization of the decohered state of a system. Recently, they have been demonstrated by means of the well-known quantum Brownian motion model of the recoilless...
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Thermal performance of a prototype plate heat exchanger with minichannels under boiling conditions
PublicationTo solve the problem and to meet the requirements of customers in the field of high heat fluxes transfer in compact units, a new design of plate heat exchanger with minichannels (minichannels PHE) was proposed. The aim was to construct a compact heat exchanger of high effectiveness for the purpose of household cogeneration ORC system. In this paper the experimental analysis of an assembled prototype of such compact heat exchanger...
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Determination of the ionic conductivity of Sr-doped lanthanum manganite by modified Hebb–Wagner technique
PublicationThe Hebb–Wagne rpolarization method with the electron blocking electrode has been discussed in this paper in aim to determine a partial ionic conductivity of Sr-doped lanthanum manganite.The “limiting current” in the proposed system was measured using the two-point DC technique with additional Pt electrode between LSM and blocking electrode.The electrochemical model based on bulk diffusion processes and Boltzmann statistics has...
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The ranks of Indonesian and Japanese industrial sectors: A further study
PublicationThe purpose of the current study is to extend the previous study which analyzes the industrial sectors ranks of specific countries. More specifically, the study aims to conduct a further analysis regarding the ranks by using the new data as well as new analysis periods. The study focuses on the cases of Indonesia and Japan. In this study, the analysis period of the Indonesian case is 2010 while for the case of Japan is 2011. Using...
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The dynamics of total outputs of Indonesian industrial sectors: A further study
PublicationThe purpose of the current study is to extend the previous studies which analyze the impacts of final demands modifications on the total outputs of industrial sectors of a particular country. More specifically, the study conducts the analysis regarding the impacts on the total outputs of Indonesian industrial sectors. The study employs a demand-pull Input-Output (IO) quantity model, one of the calculation instruments in the IO...
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The ranks of Japanese industrial sectors: 2005-2011
PublicationThe purpose of the current study is to expand the previous study which analyzes the industrial sectors ranks of specific countries. More specifically, the study aims to conduct a comparison in terms of the ranks of Japanese industrial sectors on the specific analysis period. The analysis period of the study is 2005-2011. Using the previous study as a reference, the study employs the Input-Output (IO) approach as an analysis instrument....
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Total cross section for low-energy electron scattering from formic acid, (HCOOH), molecules
PublicationTotal cross section (TCS) for low-energy electron scattering from formic acid molecules has been measured using electrostatic electron spectrometer working in linear transmission mode. Two local maxima centered around 1.7 eV and 7.8 eV have been observed and associated with resonant scattering processes.
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Dissociation of 2-oxopropanoic acid by low energy electrons
PublicationElectron attachment to molecular target can lead to a variety of negative fragment ions. We experimentally probe the main dissociative electron attachment (DEA) channels in 2-oxopropanoic acid (CH3 - CO - COOH) - an important trace component in the Earth's atmosphere. In our studies we utilise nearly mono-energetic electrons at electron energies from 0 eV up to 15 eV.
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The impacts of final demands changes on the total outputs of Japanese industrial sectors: A further study
PublicationThe purpose of the current study is to expand the previous studies which analyze the impacts of final demands changes on the total outputs of industrial sectors of a specific country. More specifically, the study conducts the analysis regarding the impacts on the total outputs of Japanese industries. The study employs a demand-pull Input-Output (IO) quantity model, one of the calculation tools in the IO analysis. The study focuses...
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Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule
PublicationThe total cross section for single electron-impact ionization and the integral elastic cross section for electron scattering from dimethylamine have been calculated using the binary-encounter-Bethe model and the independent atom method, respectively.
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The dynamics of total outputs of Indonesian industrial sectors: A further study
PublicationThe purpose of the current study is to extend the previous studies which analyze the impacts of final demands modifications on the total outputs of industrial sectors of a particular country. More specifically, the study conducts the analysis regarding the impacts on the total outputs of Indonesian industrial sectors. The study employs a demand pull Input-Output (IO) quantity model, one of the calculation instruments in the IO...
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Multicomponent ionic liquid CMC prediction
PublicationWe created a model to predict CMC of ILs based on 704 experimental values published in 43 publications since 2000. Our model was able to predict CMC of variety of ILs in binary or ternary system in a presence of salt or alcohol. The molecular volume of IL (Vm), solvent-accessible surface (Sˆ), solvation enthalpy (DsolvGN), concentration of salt (Cs) or alcohol (Ca) and their molecular volumes (Vms and Vma, respectively) were chosen...
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DMI measurements impact on a position estimation with lack of GNSS signals during Mobile Mapping
PublicationNowadays, Mobile Laser Scanning is common in use in addition to geodesy measurements. The data which are provided by the system characterizes with high precision and flexibility. To precise mapping, the accuracy of the data should be maintained. In Poland, according to the minister’s dispositions, the accuracy of the data should not exceeded 10 cm. With fully operated system it is easy to uphold, but there is a situation when a...
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Electronic structure and time-dependent description of rotational predissociation of LiH
PublicationThe adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied...
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Charge dependence of fragmentation process induced by ion collisions with furan molecule
PublicationThe goal of this work is to describe the system evolution after ion-molecule interaction. We combine different quantum chemistry and statistical mechanics approaches in order to give extended description of the process. Herein we report on a recent study of the fragmentation mechanism of neutral, singly- and doubly-ionized furan molecule in the gas phase.
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Gold nanoparticles and their coatings, their effect on cells and their interaction with radiation
PublicationTwo nanometre gold nanoparticles (AuNPs), bearing sugar moieties and/or polyethylene glycolamine (PEG-amine), were synthesised and evaluated for their in vitro toxicity and ability to radiosensitise cells with 220 kV and 6 MV X-rays, using four cell lines representing normal and cancerous skin and breast tissues. In addition to the observed intrinsic cancer-selective chemotoxicity, these AuNPs acted as radiosensitisers in combination with...
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Conformation analysis and semiclassical dynamics study of charge exchange process induced by collision of C2+ ions with tetrahydrofuran
PublicationWe present the results of recent investigations of charge transfer processes in the collisions of C²⁺ ions with heterocyclic molecules of tetrahydrofuran.
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Electron ionization and low energy electron attachment to molecules of biological interest
PublicationEthylenediaminetetraacetic acid (EDTA) and 2-amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) were investigated by electron impact ionization and low energy electron attachment. Both compounds are components of biological buffers and often are used as DNA stabilizers in irradiation studies. hus it is of a great importance to understand their potential interactions with radiation. Our results revealed that at least one of them, EDTA, may...
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Hydroperoxyl radical and formic acid formation from common DNA stabilizers upon low energy electron attachment
Publication2-Amino-2-(hydroxymethyl)-1,3-propanediol (TRIS) and ethylenediaminetetraacetic acid (EDTA) are key components of biological buffers and are frequently used as DNA stabilizers in irradiation studies. Such surface or liquid phase studies are done with the aim to understand the fundamental mechanisms of DNA radiation damage and to improve cancer radiotherapy. When ionizing radiation is used, abundant secondary electrons are formed...
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Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublicationWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
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Convex set of quantum states with positive partial transpose analysed by hit and run algorithm
PublicationThe convex set of quantum states of a composite K×K system with positive partial transpose is analysed. A version of the hit and run algorithm is used to generate a sequence of random points covering this set uniformly and an estimation for the convergence speed of the algorithm is derived. For K >3 or K=3 this algorithm works faster than sampling over the entire set of states and verifying whether the partial transpose is positive....
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Superconductivity and itinerant ferromagnetism of Y9Co7 probed by ac susceptibility
PublicationThe ac magnetic susceptibility of a single crystal sample of the compound Y9Co7 has been measured in applied dc fields ranging from 0–6.7 kOe by utilizing a tunnel diode resonator circuit. In agreement with previous measurements on this material, a superconducting transition has been observed to occur at TSC ≈ 2.5 K. A broad maximum has been observed in the zero field susceptibility measurements from 2.5 K < T < 8 K and its behavior...
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Superconductivity in CaBi2
PublicationSuperconductivity is observed with critical temperature Tc = 2.0 K in self-flux-grown single crystals of CaBi2. This material adopts the ZrSi2 structure type with lattice parameters a = 4.696(1) Å, b = 17.081(2) Å and c = 4.611(1) Å. The crystals of CaBi2 were studied by means of magnetic susceptibility, specific heat and electrical resistivity measurements. The heat capacity jump at Tc is DC/gTc = 1.41, confirming bulk superconductivity;...
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Fe local structure in Pt-free nitrogen-modified carbon based electrocatalysts: XAFS study
PublicationThe paper presents a new results on the bonding environment (coordination number and geometry) and on oxidation states of Fe in nitrogen-modified Fe/C composites used as Pt-free catalysts for oxygen reduction in Direct Hydrogen Fuel Cells. Starting from glucose or fructose, two catalysts displaying different electrochemical performance were prepared and studied in the form of pristine powder and thin catalytic layer of electrode...