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Wyniki wyszukiwania dla: ATOMIC STRUCTURE
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Study of the atomic structure and morphology of the Pt3Co nanocatalyst
PublikacjaThe local structure and chemical disorder of a commercially available Pt3Co nanocatalyst supported on high surface area carbon were investigated. High-quality XAFS spectra were collected at the ELETTRA synchrotron XAFS 11.1 beamline. XAFS spectra analysis have been performed accounting for the reduction of the coordination number and degeneracy of three-body configurations, resulting from transmission electron microscopy (TEM)...
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Atomic resolution crystal structure of HV-BBI protease inhibitor from amphibian skin in complex with bovine trypsin
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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and Hβ protons
PublikacjaA method for the estimation of coordinates of atoms in proteins from coarse-grained geometry by simple analytical formulas (ESCASA), for use in nuclear-magnetic-resonance (NMR) data-assisted coarse-grained simulations of proteins is proposed. In this paper, the formulas for the backbone Hα and amide (HN) protons, and the side-chain Hβ protons, given the Cα-trace, have been derived and parameterized, by using the interproton distances...
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A Direct Modulation for Matrix Converters based on the Onecycle Atomic operation developed in Verilog HDL.
PublikacjaThis paper presents a fast direct Pulse Width Modulation (PWM) algorithm for the Conventional Matrix Converters (CMC) developed in Verilog Hardware Description language (HDL). All PWM duty cycle calculations are performed in one cycle by an atomic operation designed as a digital module using FPGA basic blocks. The algorithm can be extended to any number of output phase. The improved version of the discontinuous Direct Analytic...
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Crystal structure and electronic structure of CePt2In7
PublikacjaWe report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt–In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of...
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Titania Nanotubes/Hydroxyapatite Nanocomposites Produced with the Use of the Atomic Layer Deposition Technique: Estimation of Bioactivity and Nanomechanical Properties
PublikacjaTitanium dioxide nanotubes/hydroxyapatite nanocomposites were produced on a titanium alloy (Ti6Al4V/TNT/HA) and studied as a biocompatible coating for an implant surface modification. As a novel approach for this type of nanocomposite fabrication, the atomic layer deposition (ALD) method with an extremely low number of cycles was used to enrich titania nanotubes (TNT) with a very thin hydroxyapatite coating. X-ray diffraction (XRD)...
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Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene Nanoribbons
PublikacjaNanoribbons are crucial nanostructures due to their superior mechanical and electrical properties. This paper is devoted to hybrid studies of the elastic mechanical anisotropy of phosphorene nanoribbons whose edges connect the terminals of devices such as bridges. Fundamental mechanical properties, including Young’s modulus, Poisson’s ratio, and density, were estimated from first-principles calculations for 1-layer, 3-layer, and...
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Effect of heat treatment on the diffusion intermixing and structure of the Cu thin film on Si (111) substrate: a molecular dynamics simulation study
PublikacjaThis work is devoted to the study of the diffusion process at the interface between copper films with a thickness of 2, 3, 4, 7 and 10 atomic monolayers and silicon substrate by molecular dynamics simulation method. For this purpose, the variation of the concentration of copper and silicon along the perpendicular direction to the interface was investigated. An analysis of the density profile along this direction made it possible...
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Advances in Atomic and Molecular Spectroscopy
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Tomasz Wąsowicz dr hab.
OsobyAbsolwent Technikum Elektrycznego w Słupsku (1997 rok) oraz Wydziału Matematyki, Fizyki i Informatyki Uniwersytetu Gdańskiego (2002 rok). W 2006 roku obronił dysertację doktorską z fizyki na WMFiI UG. Pracując już w PG, w 2018 roku uzyskał habilitację. W pierwszym okresie prace badawcze Tomasza Wąsowicza miały związek ze spektroskopią atomową wysokiej zdolności rozdzielczej i koncentrowały się na pomiarze i analizie prawdopodobieństw...
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Fifth Workshop on Atomic and Molecular Physics
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Do positrons measure atomic and molecular diameters?
PublikacjaWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublikacjaInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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ALLYING SYSTEM THINKING AND SET OF EXPERIENCE KNOWLEDGE STRUCTURE
PublikacjaThe approach of system thinking is completely different from traditional forms of analysis. Even the ancient meaning of word analysis is “a breaking up”. Set of Experience Knowledge Structure is an atomic record of decision event that can be grouped together and form some form of decision DNA of an organization. The question that this paper is trying to answer in how those concepts can be merged.
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RESTful atomic services for distributed digital libraries
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Stark effect of atomic helium singlet lines
PublikacjaWe present experimental and theoretical investigations of the He spectral series 2S1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) and 2P1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) in electric fields up to 1635 kV/cm. Apart from the allowed transitions with |ΔL|=1, the transitions with |ΔL|=0,2,3,…-without field strictly forbidden-were observed. Several He patterns become similar to hydrogen patterns, which means they are nearly symmetric and show in higher fields...
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Application of deep eutectic solvents in atomic absorption spectrometry
PublikacjaAtomic absorption spectrometry (AAS) is a widely applied technique for metal quantification due to its practicality, easy use and low cost. However, to improve the metrological characteristics of AAS, in particular the sensitivity and the detection limit, sample pretreatment is commonly used before the detection step itself. In consideration of the principles of Green Analytical Chemistry, new solvents are being introduced into...
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Application of dynamic impedance spectroscopy to atomic force microscopy
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Atomic substitution and carbon isotope effect in superconducting MgCNi3
PublikacjaW pracy analizowany jest wpływ domieszkowania zarówno pozycji niklu, jak i węgla w nadprzewodzącym związku międzymetalicznym MgCNi3. Dodatkowo dyskutowany jest węglowy nadprzewodzący efekt izotopowy.
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Defect-induced conductance oscillations in short atomic chains
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Visualization and characterization of prolamellar bodies with atomic force microscopy
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Ab initioheat capacity and atomic temperature factors of chalcopyrites
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Application of dynamic impedance spectroscopy to atomic force microscopy
PublikacjaMikroskopia sił atomowych jest uniwersalną techniką obrazowania powierzchni podczas gdy spektroskopia impedancyjna jest fundamentalną metodą charakteryzowania właściwości elektrycznych materiałów. Z powyższego względu użyteczne jest połączenie powyższych technik dla uzyskania przestrzennego rozkładu wektora impedancji. W pracy autorzy proponują nowe podejście polegające na połączeniu multiczęstotliwościowego pomiaru impedancyjnego...
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Enhancing capabilities of Atomic Force Microscopy by tip motion harmonics analysis
PublikacjaMotion of a tip used in an atomic force microscope can be described by the Lennard-Jones potential, approximated by the van der Waals force in a long-range interaction. Here we present a general framework of approximation of the tip motion by adding three terms of Taylor series what results in non-zero harmonics in an output signal. We have worked out a measurement system which allows recording of an excitation tip signal and its...
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41st European Group for Atomic Systems Conference Book of Abstracts
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Building federation of digital libraries basing on concept of atomic services
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Determination of metals in water samples by atomic absorption spectrometry and flame emission spectrometry
PublikacjaMetal species in environmental waters are relevant to characterize the metal toxicity, the mobility between different environmental compartments, and for remediation purposes in case of contamination. The concentration of many trace metals in natural water samples are generally at µg/l level. The paper describes determination of metals in water samples based on flame atomic emission and flame atomic absorption spectrometry.
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Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
PublikacjaThe interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology,...
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Microsphere structure application for supercapacitor in situ temperature monitoring
PublikacjaConstant, real-time temperature monitoring of the supercapacitors for efficient energy usage is in high demand and seems to be crucial for further development of those elements. A fiber-optic sensor can be an effective optoelectronic device dedicated for in-situ temperature monitoring of supercapacitors. In this work, the application of the fiber-optic microstrucutre with thin zinc oxide (ZnO) coating fabricated in the atomic layer...
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Atomic Force Microscope data post-processing algorithm for higher harmonics imaging
PublikacjaPrevious works have proved that higher harmonics topography imaging using atomic force microscope (AFM) can significantly enhanced its measurement capabilities. Integrated tools dedicated to most of microscopes allow to visualize the investigated surface only by one selected harmonic. Because of the different characteristics of a sample, scanning tip and the environment, appropriate harmonic selection is time consuming and requires...
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Advances in assessing the elemental composition of distilled spirits using atomic spectrometry
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Dynamic Nanoimpedance Characterization of the Atomic Force Microscope Tip-Surface Contact
PublikacjaNanoimpedance measurements, using the dynamic impedance spectroscopy technique, were carried out during loading and unloading force of a probe on three kinds of materials of different resistivity. These materials were: gold, boron-doped diamond, and AISI 304 stainless steel. Changes of impedance spectra versus applied force were registered and differences in the tip-to-sample contact character on each material were revealed. To...
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublikacjaFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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Four-electron correlated integrals arising in the singly-linked Hylleraas method for atomic systems
PublikacjaThe subject of this thesis is the development and implementation of a method for the analytical calculation of the electronic integrals of the explicitly correlated functions of the atomic systems, particularly in the Hylleraas method with one odd correlation factor. In the course of the work, new theoretical methods were developed to obtain all considered the integrals as the closed-form analytic expression with elementary functions...
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Measurement system for nonlinear surface spectroscopy by atomic force microscopy for corrosion processes monitoring
PublikacjaIn addition to traditional imaging the surface, atomic force microscopy (AFM) enables wide variety of additional measurements. One of them is higher harmonic imaging. In tapping mode the nonlinear contact between tip and specimen results in higher frequency vibrations. More information available from the higher harmonics analysis proves to be helpful for more detailed imaging. Such visualization is especially useful for heterogeneous...
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublikacjaThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies
PublikacjaThe structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575- 1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity...
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Determination of total mercury in raw petrol using cold vapour atomic absorption spectrometry
PublikacjaPresence of different forms of mercury in petroleum based products may impair the proper operation of the equipment or led to poisoning of automotive catalysts. However much more important problem is environmental pollution with mercury emitted from different types of fossil fuels. Although the average mercury concentration in petroleum based products (automotive fuels) is on the level around 1 ppb, taking into account annual...
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Structure and optical parameters of Eu doped tellurium oxide thin films prepared by reactive magnetron sputtering method
PublikacjaIn this work the structural properties and photoluminescence of tellurium dioxide thin films doped by europium were described. Thin films were deposited by magnetron sputtering method and simultaneously heated at 200 °C. Presence of Eu ions and their valence states was confirmed by X-ray photoemission spectroscopy measurements. The structure of the films as well as the influence of europium dopant on crystalline structure of the...
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Nonlinear free and forced vibrations of a dielectric elastomer-based microcantilever for atomic force microscopy
PublikacjaThe majority of atomic force microcode (AFM) probes work based on piezoelectric actuation. However, some undesirable phenomena such as creep and hysteresis may appear in the piezoelectric actuators that limit their applications. This paper proposes a novel AFM probe based on dielectric elastomer actuators (DEAs). The DE is modeled via the use of a hyperelastic Cosserat model. Size effects and geometric nonlinearity are included...
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Local atomic order in low Pt-content nanocatalysts investigated in situ by XAS
PublikacjaThe unique features of X-ray absorption spectroscopy allow investigations of nanosized catalysts for fuel cells under working conditions. We present the results of an experiment carried out on a low Pt content electrocatalyst supported by a mesoporous heteropolyacid salt and used at the cathode of a proton exchange membrane fuel cell (PEMFC). The analysis of the EXAFS signal at the Pt L3-edge indicates that upon operating the fuel...
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Recent achievements in element analysis of bee honeys by atomic and mass spectrometry methods
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Superconducting state in the atomic metallic hydrogen just above the pressure of the molecular dissociation
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Optimization of white light interferometric temperature sensor. Workshop on Atomic and Molecular Physics.
PublikacjaW artykule przedstawiono metodę optymalizacji parametrów niskokoherencyjnego interferometrycznego czujnika temperatury wykorzystującego miniaturowy interferometr Farby Perota, pracujący w modzie odbiciowym.
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Raman and infrared investigation of ferroelectric ceramics. IV Workshop on Atomic and Molecular Physics.
PublikacjaZastosowano spektroskopię absorbcyjną w podczerwieni i spektroskopię Ramana do badania ceramik ferroelektrycznych o kompozycji Ba(Ti1-xZrx)O3. Ceramiki te charakteryzują się możliwością przestrajania przenikalności elektrycznej za pomocą pola elektrycznego.
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State selective electron capture in the collision of S3+ ions in atomic hydrogen and helium.
PublikacjaZostało zaprezentowane teoretyczne podejście, uwzględniające obliczenia krytycznych adiabatycznych energii potencjalnych i dynamicznych sprzężeń pomiędzy nimi, do opisu procesu przechwytu elektronu przez jony siarki w zderzeniach z atomami wodoru i helu.
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A measurement system for nonlinear surface spectroscopy with an atomic force microscope during corrosion process monitoring
PublikacjaIn addition to traditional imaging the surface, atomic force microscopy (AFM) enables wide variety of additional measurements. One of them is higher harmonic imaging. In tapping mode the nonlinear contact between tip and specimen results in higher frequency vibrations. More information available from the higher harmonics analysis proves to be helpful for more detailed imaging. Such visualization is espe-cially useful for heterogeneous...
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The surface of a fragment of the structure of an integrated circuit in the semi-contact mode.
Dane BadawczeThe surface of a fragment of the structure of an integrated circuit. Topographic measurements in the semi-contact mode. NTEGRA Prima (NT-MDT) device. NSG 01 probe.
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Structure and optical measurements of Eu doped tellurium oxide thin films
Dane BadawczeThin films were deposited by magnetron sputtering method and simultaneously heated at 200 oC. Presence of Eu ions and their valence states was confirmed by X-ray photoemission spectroscopy measurements. The structure of the films as well as the influence of europium dopant on crystalline structure of the films was examined by X-ray diffraction method. ...
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Implementation and Validation of Multisinusoidal, Fast Impedance Measurements in Atomic Force Microscope Contact Mode
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