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Wyniki wyszukiwania dla: QUANTUM SCATTERING CALCULATIONS
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Influence of the thermal modernization of window on transmission heat losses
PublikacjaThe article presents the results of calculations of the heat transfer coefficient for the state before and after renovation for the historic windows. The aim of the analysis was to obtain the values of thermal insulation parameters demanded by the regulations, while not losing the historical value of the window. The described example of the renovation of the existing window consisted in installing an additional window panel from...
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Analysis of magnetic field inside thin-layer ferromagnetic objects
PublikacjaResults of the numerical analysis of the magnetic field inside an infinitely long, thin-layer ferromagnetic pipe with and without a barrier were presented in this paper. Two wires with current symmetrically placed on two sides of the pipe are the sources of magnetic field. Numerical calculations for the quasi-steady state for chosen frequency band were carried out in the Flux 2D.
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Applying of thin plate boundary condition in analysis of ship’s magnetic field
PublikacjaThis paper presents computer simulations of ship’s magnetic signatures using a new thin plate boundary condition implemented in the Opera-3d 18R2 program. The paper aims to check the magnetic signatures’ numerical calculations precision of objects using the thin plate boundary conditions and analysis of the magnetic signature of ship with a degaussing system and with and without inner devices.
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Entropy Production Associated with Aggregation into Granules in a Subdiffusive Environment
PublikacjaWe study the entropy production that is associated with the growing or shrinking of a small granule in, for instance, a colloidal suspension or in an aggregating polymer chain. A granule will fluctuate in size when the energy of binding is comparable to k_{B}T, which is the “quantum” of Brownian energy. Especially for polymers, the conformational energy landscape is often rough and has been commonly modeled as being self-similar...
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Fluorescence of p-hydroxyazobenzocrowns – Tautomeric equilibrium effect
PublikacjaThe spectroscopic properties of a series of para-hydroxyazobenzocrowns, including three novel compounds, were investigated using UV–Vis absorption and emission spectroscopy. This study presents, for the first time, determined quantum yield (QY) values for macrocycles of this category, ranging between 0.122 and 0.195. The highest values were obtained for crowns bearing two phenyl substituents in benzene rings. The impact of aromatic...
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Accuracy of the Discrete Green's Function Formulation of the FDTD Method
PublikacjaThis paper reports an evaluation of the accuracy of the discrete Greens function (DGF) formulation of the finite-difference time-domain (FDTD) method. Recently, the closed-form expression for the DGF and its efficient numerical implementation were presented, which facilitates applications of the DGF in FDTD simulations of radiation and scattering problems. So far, the accuracy of the DGF formulation of the FDTD method has been...
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Inhibition of amyloid fibril formation of hen egg white lysozyme by trimethylamine N-oxide at low pH
PublikacjaIn vitro inhibition of the formation of fibrous aggregates of proteins (amyloids) has gained increasing attention due to the number of diseases associated with protein misfolding and fibrillation. An interesting group of compounds for which pronounced activity against this phenomenon can be expected consists of low molecular weight substances (osmolytes) which have the ability to change protein stability. Here we investigate the...
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Processing of LiDAR and Multibeam Sonar Point Cloud Data for 3D Surface and Object Shape Reconstruction
PublikacjaUnorganised point cloud dataset, as a transitional data model in several applications, usually contains a considerable amount of undesirable irregularities, such as strong variability of local point density, missing data, overlapping points and noise caused by scattering characteristics of the environment. For these reasons, further processing of such data, e.g. for construction of higher order geometric models of the topography...
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Application of hybrid finite-difference mode-matching method to analysis of structures loaded with axially-symmetrical posts
PublikacjaW artykule przedstawiono nową metodę hybrydową do analizy układów falowodowych zawierających dowolne konfiguracje obiektów osiowo-symetrycznych. Metoda oparta jest na połączeniu metody różnic skończonych, metody dopasowania rodzajów oraz iteracyjnej procedury rozpraszania. W pracy przedstawiono badania zbieżności metody. Uzyskane wyniki numeryczne porównano z wynikami odniesienia. Duża zgodność wyników potwierdziła poprawność opracowanego...
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Territorial Aspects of Entrepreneurial Activity in Polish Suburban Zones
PublikacjaGlobalization has led to an increased correlation and integration of various fields in modern civilization, including those connected with allocation of entrepreneurial functions. Connection, on a global scale, has shown an increased significance of worldwide corporations. Territorial allocation of the entrepreneurial function has become the subject of translocation and revaluation. Translocation can be understood as the change...
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Longitudinally magnetized left-handed cylindrical ferrite coupled line junction for nonreciprocal devices
PublikacjaThis paper presents investigations of longitudinally magnetized left-handed cylindrical ferrite coupled line junction for nonreciprocal devices. The proposed junction is formed as a quasi periodic arrangement of N unit cells. Each unit cell is realized as a cascade of short cylindrical ferrite coupled lines with reactance circuit composed of series capacitors and parallel inductors. The left-handed cylindrical junction with π/4...
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Przyrząd wirtualny do wykrywania szumów wybuchowych w przyrządach półprzewodnikowych metodą obrazowania szumów
PublikacjaW artykule scharakteryzowano właściwości szumów wybuchowych (RTS) w dziedzinie czasu i częstotliwości oraz omówiono stosowane metody identyfikacji szumów RTS. Przedstawiono konstrukcję systemu, do szybkiej identyfikacji szumów wybuchowych, zbudowanego w oparciu o metodę Noise Scattering Pattern (NSP). System składa się z głowicy pomiarowej, zawierającej spolaryzowany badany przyrząd półprzewodnikowy, filtru dolnoprzepustowego,...
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Laser-Assisted Synthesis and Oxygen Generation of Nickel Nanoparticles
PublikacjaNowadays, more than ever, environmental awareness is being taken into account when it comes to the design of novel materials. Herein, the pathway to the creation of a colloid of spherical, almost purely metallic nickel nanoparticles (NPs) through pulsed laser ablation in ethanol is presented. A complex description of the colloid is provided through UV-vis spectroscopy and dynamic light scattering analysis, ensuring insight into...
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The model of end-to-end call setup time calculation for Session Initiation Protocol
PublikacjaEnd-to-end call setup delay is one of the most important grade of service (GoS) parameters for VoIP networks with Session Initiation Protocol (SIP). A typical subscriber wants to have a connection established as soon as possible. From the operator's perspective call setup time is also crucial because he needs to know how probability of successful packet transmission on SIP links is related to a call setup delay. Then he can make...
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An application of multi-agent system for ship’s power systems design
PublikacjaDesign process of transport ship power system consists of structure (topology) and component elements selection. Compliance with the requirements for static components does not guarantee optimal dynamic characteristics of entire power system. Design steps are difficult to formalize and as a consequence to this reason expert and multi-agent systems are used for solving selected design issues. In the paper distributed multi-agent...
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Pt-rich intermetallic APt8P2 (A = Ca and La)
PublikacjaThe combination of experimental and theoretical investigation of two new Pt-rich intermetallic compounds: APt8P2 (A = Ca and La) is presented, including solid-state synthesis, crystal structure determination, physical properties characterization and chemical bonding analysis. APt8P2 was obtained through the high-temperature pellet synthesis. According to both single crystal and powder X-ray diffraction results, APt8P2 crystallize...
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Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublikacjaIn the search for effective radiosensitizers for tumor cells, halogenated uracils have attracted more attention due to their large cross section for dissociation upon the attachment of low-energy electrons. In this study, we investigated dissociative electron attachment (DEA) to 5-iodo-4-thio-2'-deoxyuridine, a potential radiosensitizer using a crossed electron-molecule beam experiment coupled with quadrupole mass spectrometry....
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Numerical modelling of the mesofracture process of sintered 316L steel under tension using microtomography
PublikacjaThis paper concerns numerical modelling of the deformation process, taking into account the local fracture of porous 316L sinters at the mesoscopic scale using the finite element method. Calculations are performed with the use of geometrical models, to map the realistic shape of the porous mesostructure of the material, obtained by means of computed microtomography. The microtomographic device has limited and insufficient measurement...
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A facile method for Tauc exponent and corresponding electronic transitions determination in semiconductors directly from UV–Vis spectroscopy data
PublikacjaIn this work, a facile method allowing for estimation of the exponent in the Tauc equation directly from the UV–vis spectra is presented. It is based on the Taylor expansion of the logarithmic version of the Tauc equation. The Tauc exponent is calculated from the tangent slope of the absorption data. Knowledge of this coefficient provides information about the optical transition types and is used as an input for the calculations...
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublikacjaThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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Axial capacity of steel built-up battened columns
PublikacjaThis paper deals with the numerical investigation aimed to study the axial capacity of pin-ended steel built-up columns. Three methods of calculating forces in chords and batten, taking into account the material and geometric imperfections specified in the Eurocode 3 are considered. The aim of this study was to compare different methods allowing the calculation of the column load capacity and determine a simpler and faster method...
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Investigation of rotational state-changing collisions of C2N− ions with helium
PublikacjaThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.
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Potential Energy Curves of Diatomic Alkali Molecules Datasets
PublikacjaThe datasets described in this article contain potential energy curves for several diatomic systems. The data was obtained via high-performance computing using MOLPRO, a system of ab initio programs for advanced molecular electronic structure calculations. The datasets allow to model bond lengths, energy levels, spectra and time-evolution of molecular dimers for which the data are presented.
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On the effective properties of foams in the framework of the couple stress theory
PublikacjaIn the framework of the couple stress theory, we discuss the effective elastic properties of a metal open-cell foam. In this theory, we have the couple stress tensor, but the microrotations are fully described by displacements. To this end, we performed calculations for a representative volume element which give the matrices of elastic moduli relating stress and stress tensors with strain and microcurvature tensors.
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Conjectured strong complementary-correlations tradeoff
PublikacjaWe conjecture uncertainty relations that restrict correlations between the results of measurements performed by two separate parties on a shared quantum state. The first uncertainty relation bounds the sum of two mutual informations when one party measures a single observable and the other party measures one of two observables. The uncertainty relation does not follow from the Maassen-Uffink uncertainty relation and is much stronger...
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Topological, nonreciprocal, and multiresonant slow light beyond the time-bandwidth limit
PublikacjaTopologically protected transport has recently emerged as an effective means to address a recurring problem hampering the field of slow light for the past two decades: its keen sensitivity to disorders and structural imperfections. With it, there has been renewed interest in efforts to overcome the delay-time-bandwidth limitation usually characterizing slow-light devices, on occasion thought to be a fundamental limit. What exactly...
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Isostructural zinc and cadmium silanethiolates with bridging biimidazole co-ligands – Enhanced luminescence of zinc complex
PublikacjaTwo dinuclear complexes of zinc and cadmium with silanethiolate and bridging biimidazole ligands are characterized by X-ray diffraction, FT-IR, UV–Vis and emission spectroscopies. The complexes 1 (Zn) and 2 (Cd) are isostructural but exhibit different electronic structures and different character of frontier HOMO orbitals as indicated by DFT calculations. Lluminescence studies prove strong emission properties of zinc complex.
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Diaminophosphinoboranes: effective reagents for phosphinoboration of CO2
PublikacjaThe monomeric diaminophosphinoboranes readily react with CO2 under mild conditions to cleanly form products of the general formula R2P-C(=O)-O-B(NR2)2 in the absence of a catalyst. The isolated products from the CO2-phosphinoboration were fully characterized by NMR spectroscopy, IR spectroscopy, and X-ray diffraction. The mechanism of CO2 phosphinoboration with diaminophosphinoboranes was elucidated by DFT calculations.
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On the crack front curvature in bonded joints
PublikacjaStandard tests of adhesively bonded specimens are likely to produce heterogeneous stress distribution along the crack front and its vicinity. High separation rate mode I dominated fracture test is performed.Observation of post mortem fractured surfaces with an optical microscope reveals characteristic features of mixed mode I/III fracture near the sides of the specimen but not in the middle. At first, finite elements calculations...
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Comparison of calculated and measured thermal stresses in asphalt concrete
PublikacjaThe paper presents the comparison of calculated and measured thermal stresses induced in restrained asphalt concrete specimens by cooling. Thermal stresses were measured in the Thermal Stress Restrained Specimen Test. The calculations of thermal stresses were performed with the use of a theoretical formula based on the temperature dependent stiffness modulus. The novel approach applied in this paper was that the stiffness modulus...
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Physical properties and electronic structure of La3Co and La3Ni intermetallic superconductors
PublikacjaLa3Co 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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Optoelectronic properties of curved carbon systems
PublikacjaSystematic 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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Comparison of heat transfer from single- and double-sided heated horizontal plate under free convection in air with constant heat flux condition
PublikacjaThis paper presents the results of an experimental and numerical study of convective heat transfer from a newly designed double-sided heated horizontal plate in air. To ensure equal heat transfer from both surfaces, the plate was equipped with two independently supplied electric heaters and resistance thermometers on each side. Minimizing the plate's thickness reduced lateral heat loss and improved measurement accuracy. The study...
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Tuning the work function of graphite nanoparticles via edge termination
PublikacjaGraphite nanoparticles are important in energy materials applications such as lithium-ion batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the nanoparticles allows local control of lithiation behaviour in LIBs, and the potential of zero charge of electrocatalysts and supercapacitors. Using large scale density functional theory (DFT) calculations, we find that the surface termination of multilayer...
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Modelling study of flow boiling heat transfer of perspective fluids for refrigeration technology
PublikacjaThere is a gap of knowledge on flow boiling at high saturation temperatures and higher values of reduced pressure. Thus far, the in-house developed semi-empirical model for flow boiling and flow condensation showed a satisfactory accuracy for calculations for various refrigeration fluids for a wide scope of reduced pressures. This study presents results of calculations of heat transfer coefficient of perspective refrigeration fluids,...
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Impact of thermal backfill parameters on current-carrying capacity of power cables installed in the ground
PublikacjaProper 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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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 ( M = Sr, Ba)
PublikacjaIntermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tunabilty makes them suitable platforms to realize targeted electronic properties starting from the symmetries hidden in their unit cell. Here, we investigate the family of the recently discovered intermetallics MCo2Al9 (M=Sr, Ba) and we unveil their electronic structure....
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Mechanism of Li nucleation at graphite anodes and mitigation strategies
PublikacjaLithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss. Nonetheless, the nucleation mechanism of metallic Li on graphite anodes is still poorly understood. But in-depth understanding is needed to rationally design mitigation measures. In this work, we conducted FirstPrinciples studies to elucidate...
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The 41Σ+ electronic state of LiCs molecule
PublikacjaThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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The Point Estimate Method in a Reticulated Shell Reliability Analysis
PublikacjaThe objective of this paper is to present an application of the point estimate method (PEM) to determine the probabilistic moments for engineering structures. Reliability analysis is illustrated by two examples: an estimation of the critical force in linear elastic buckling analysis and a reticulated shell limit load determinations. Calculations were also made using Monte Carlo method. It has been shown the practical usefulness...
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PROBABILISTIC ANALYSIS OF A SPACE TRUSS BY MEANS OF A MULTIDIMENSIONAL VARIABLE DESCRIPTION
PublikacjaThe objective of this paper is to present a variant of the point estimate method (PEM) to determine mean values and standard deviations of limit loads of engineering structures. This approach is illustrated by limit state analysis of a space truss, considering geometric and material imperfections. The calculations were performed for different random models, so the influence of random parameters on the limit load of the truss can...
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Analysis of Crash Computation on a Basis of the Pronciple of Linear Momentum and Kinetic Energy
PublikacjaThe article shows the calculation of a vehicle crash with a fixed pile, modelled by the finite element method. There were compared during the crash simulations changes in kinetic energy, as well as – changes in linear momentum and its derivative, with respect to time. Calculations were made in the HyperWorks CAE software environment. The obtained results show influence of various body parts and devices of the deceleration on...
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Proton affinities of simple organic compounds
PublikacjaThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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Application of nonmetallic frustrated cations in the activation of small molecules
PublikacjaThe concept of nonmetallic frustrated cations has been used in small molecule activation. The in situ generated ambiphilic phosphinoborinium cation activated phenyl isocyanate, diisopropylcarbodiimide, and acetonitrile under very mild conditions without any catalyst, yielding single-, double-, or mixed-activation products. Furthermore, the mechanisms of the reactions of the phosphinoborinium cation with small molecules were elucidated...
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Modal FEM Analysis of Ferrite Resonant Structures
PublikacjaThe finite-element method (FEM) is applied for modal analysis of ferrite-loaded spherical resonators. To improve the efficiency of the numerical calculations, the body-of-revolution (BOR) technique is utilized. Due to the frequency-dependent ferrite permeability, FEM leads to a nonlinear eigenvalue problem that is challenging to solve. To this end, Beyn’s method is proposed. The effectiveness of the proposed approach is confirmed...
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Analiza porównawcza sposobów wyznaczania obciążeń wiatrem na podstawie norm projektowych i analizy przepływu CFD
PublikacjaW pracy poruszono tematykę wykorzystania analizy przepływu CFD do wyznaczania obciążeń wiatru na konstrukcje. Przedstawiono analizę trzech modeli budynków o dachu dwuspadowym o różnych kątach nachylenia, dla których dokonano porównania wielkości współczynników parcia z wynikami dostępnymi w literaurze. Obliczenia analityczne wykonano zgodnie z normą z PN-EN 1991-1-4, natomiast obliczenia numeryczne wykonano w programie R-Wind Simulation....
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A study of concentration depolarization and quenching of photoluminescence of solutions
PublikacjaThe concentration-dependence of emission anisotropy r/r0 and quantum yield eta/eta0 of the photoluminescence of glycerol-water solutions of rhodamine B in two systems of viscosities 7.4 P and 0.72 P is investigated. The experimental data are compared with the new theory of concentraticn depolarization (J. Lumin., 5, 413 (1972)) and concentration quenching of photoluminescence (Acta Phys. Hungar., 30, 145 (1972)), which takes...
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Inseparability criteria based on matrices of moments
PublikacjaInseparability criteria for continuous and discrete bipartite quantum states based on moments of annihilationand creation operators are studied by developing the idea of Shchukin-Vogel criterion Phys. Rev. Lett. 95,230502 2005. If a state is separable, then the corresponding matrix of moments is separable too. Thus, wederive generalized criteria based on the separability properties of the matrix of moments. In particular, acriterion...
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System information propagation for composite structures
PublikacjaWe study in details decoherence process of a spin register, coupled to a spin environment. We use recently developed methods of information transfer study in open quantum systems to analyze information flow between the register and its environment. We show that there are regimes when not only the register decoheres effectively to a classical bit string, but this bit string is redundantly encoded in the environment, making it available...
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Negative result about the construction of genuinely entangled subspaces from unextendible product bases
PublikacjaUnextendible product bases (UPBs) provide a versatile tool with various applications across different areas of quantum information theory. Their comprehensive characterization is thus of great importance and has been a subject of vital interest for over two decades now. An open question asks about the existence of UPBs, which are genuinely unextendible, i.e., they are not extendible even with biproduct vectors. In other words,...