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Wyniki wyszukiwania dla: QUANTUM DYNAMICS, NUMERICAL METHODS, TIME-DEPENDENT HAMILTONIAN, COUPLED SCHRÖDINGER EQUATIONS, FIELD-MOLECULE INTERACTION, PHOTOASSOCIATION, POWER-LAW DECAY, DIATOMIC MOLECULE, SPIN-ORBIT COUPLING, TRANSITION DIPOLE MOMENT
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Detecting coupling directions with transcript mutual information: A comparative study
PublikacjaCausal relationships are important to understand the dynamics of coupled processes and, moreover, to influence or control the effects by acting on the causes. Among the different approaches to determine cause-effect relationships and, in particular, coupling directions in interacting random or deterministic processes, we focus in this paper on information-theoretic measures. So, we study in the theoretical part the difference between...
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Coherent-wave Monte Carlo method for simulating light propagation in tissue
PublikacjaSimulating propagation and scattering of coherent light in turbid media, such as biological tissues, is a complex problem. Numerical methods for solving Helmholtz or wave equation (e.g. finite-difference or finite-element methods) require large amount of computer memory and long computation time. This makes them impractical for simulating laser beam propagation into deep layers of tissue. Other group of methods, based on radiative...
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Modelling and simulation of GPU processing in the MERPSYS environment
PublikacjaIn this work, we evaluate an analytical GPU performance model based on Little's law, that expresses the kernel execution time in terms of latency bound, throughput bound, and achieved occupancy. We then combine it with the results of several research papers, introduce equations for data transfer time estimation, and finally incorporate it into the MERPSYS framework, which is a general-purpose simulator for parallel and distributed...
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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublikacjaInfrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...
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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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Computed aided system for separation and classification of the abnormal erythrocytes in human blood
PublikacjaThe human peripheral blood consists of cells (red cells, white cells, and platelets) suspended in plasma. In the following research the team assessed an influence of nanodiamond particles on blood elements over various periods of time. The material used in the study consisted of samples taken from ten healthy humans of various age, different blood types and both sexes. The markings were leaded by adding to the blood unmodified...
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Experimental Verification of the CFD Model of the Squeeze Film Lifting Effect
PublikacjaAbstract: 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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Investigation of interaction between xanthene dye rhodamine B and metagenomic-derivated methylthioadenosine phosphorylase RSFP
PublikacjaIn the previous study we found that the expression of the metagenomic - derived methylthioadenosine phosphorylase gene (rsfp) in E. coli cells and the presence of rhodamine B in the growth medium were crucial for the pink fluorescence of one E. coli colony from Antarctic soil metagenomic library (Cieśliński et al., 2009). In this study, rsfp gene expression was induced by an arabinose promoter in an LMG194 E. coli strain and the...
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Photosensitive and pH-dependent activity of pyrazine-functionalized carbazole derivative as promising antifungal and imaging agent
PublikacjaCarbazole skeleton plays a significant role as a structural scaffold of many pharmacologically active compounds. Pyrazine-functionalized carbazole derivative was constructed by coupling 2-amino-5-bromo-3-methylaminepyrazine (ABMAP) into 3 and 6 positions of the carbazole ring. Multi-experimental methods were used, e.g., potentiometric, spectroscopic (ATR, UV, XRD powder,1H and13C NMR), electrochemical (cyclic voltammetry), and...
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Chemical investigation on the mechanism and kinetics of the atmospheric degradation reaction of Trichlorofluoroethene by OH⋅ and Its subsequent fate in the presence of O2/NOx
PublikacjaThe M06-2X/6-311++G(d,p) level of theory was used to examine the degradation of Trichlorofluoroethene (TCFE) initiated by OH⋅ radicals. Additionally, the coupled-cluster single-double with triple perturbative [CCSD(T)] method was employed to refine the single-point energies using the complete basis set extrapolation approach. The results indicated that OH-addition is the dominant pathway. OH⋅ adds to both the C1 and C2 carbons,...
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Magnetoacoustic heating in a quasi-isentropic magnetic gas
PublikacjaThe nonlinear heating of a plasma which associates with the transfer of energy of magnetoacoustic waves into that of the entropy mode, is analytically studied. A plasma is uniform and motionless at equilibrium. Perturbations in a plasma are described by a system of ideal magnetohydrodynamic equations. The equilibrium straight magnetic strength and the wave vector form a constant angle which varies from 0 to π/2. There exist four...
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Mechanism of Solute and Thermal Characteristics in a Casson Hybrid Nanofluid Based with Ethylene Glycol Influenced by Soret and Dufour Effects
PublikacjaThis article models a system of partial differential equations (PDEs) for the thermal and solute characteristics under gradients (concentration and temperature) in the magnetohydrodynamic flow of Casson liquid in a Darcy porous medium. The modelled problems are highly non-linear with convective boundary conditions. These problems are solved numerically with a finite element approach under a tolerance of 10−8. A numerical algorithm...
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Flexomagnetic response of buckled piezomagnetic composite nanoplates
PublikacjaIn this paper, the equation governing the buckling of a magnetic composite plate under the influence of an in-plane one-dimensional magnetic field, assuming the concept of flexomagnetic and considering the resulting flexural force and moment, is investigated for the first time by different analytical boundary conditions. To determine the equation governing the stability of the plate, the nonlocal strain gradient theory has been...
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Optimal Rotating Receiver Angles Estimation for Multicoil Dynamic Wireless Power Transfer
PublikacjaThis study proposed an approach to dynamic wireless charging that uses a rotating receiver coil. Our simulation study focused on the verification of a novel way of increasing the coupling coefficient and power transfer stability by following the flux of the transmitting coils. To obtain the highest possible coupling by means of the FEM analysis, we studied the optimization of the trajectory of the angular velocity of the rotating...
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A new approach to β-decays studies impacting nuclear physics and astrophysics: The PANDORA setup
PublikacjaTheory predicts that lifetimes of β-radionuclides can change dramatically as a function of their ionization state. Experiments performed in Storage Rings on highly ionized atom have proven nuclei can change their beta decay lifetime up to several orders of magnitude. The PANDORA (Plasmas for Astrophysics, Nuclear Decay Observation and Radiation for Archaeometry) experiment is now conceived to measure, for the first time, nuclear...
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Synthesis of disubstituted 1,3,4,9-tetrahydropyrano-[3,4-b]indole-1-acetic acids derivatives
Publikacja1,3,4,9-tetrahydropyrano[3,4-b ]indole-1-acetic acid derivatives are of interest for pharmaceutical research as a core structure for synthesis of biological active substance - Etodolac (selective Cyclooxygenase-2 inhibitor, which belongs to the Non-steroidal Anti-inflammatory Drug, NSAID, that shows a clin-ically effective analgesic and anti-inflammatory activity). Here the way of synthesis of two 1,3,4,9-tetrahydropyrano[3,4-b...
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Superconductivity on a Bi Square Net in LiBi
PublikacjaWe present the crystallographic analysis, superconducting characterization and theoretical modeling of LiBi, that contains the lightest and the heaviest nonradioactive metal. The compound crystallizes in a tetragonal (CuAu-type) crystal structure with Bi square nets separated by Li planes (parameters a = 3.3636(1)Å and c = 4.2459(2) Å, c/a = 1.26). Superconducting state was studied in detail by magnetic susceptibility and heat...
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Symmetrical and unsymmetrical diphosphanes with diversified alkyl, aryl and amino substituents
PublikacjaWe present the comprehensive study of diphosphanes with diversified substituents regarding their syntheses, structures, and properties. To this end, we have synthesized a series of novel unsymmetrical alkyl, aryl and amino-substituted diphosphanes of the general formula R1R2P-PR3R4 (where R1, R2, R3, R4 = tBu, Ph, Et2N or iPr2N) via salt metathesis reactionof halophosphanes with metal phosphides in high yield. We vastly expanded...
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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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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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On the use of a charge balancing method for low energy measurements
PublikacjaThe paper presents the method for the estimation of the energy consumption of the low-power microcontroller-based devices. Due to high dynamics of the changes of the supply current of the tested devices during the operational cycle, the consumed energy estimation is not easy. In order to avoid disadvantages of known methods, the charge balancing method was employed similarly like in some types of A/D converters.
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Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublikacjaThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
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A Trisection Filter Design With Negative Slope of Frequency-Dependent Crosscoupling Implemented in Substrate Integrated Waveguide (SIW)
PublikacjaThis letter reports on a novel realization of a microwave bandpass filter in a triplet configuration with a frequency-dependent crosscoupling implemented in substrate integrated waveguide (SIW). The design involves implementing dispersive coupling with a negative slope, a feature that allows the capabilities of the classic triplet topology to be extended. In this particular case, the implementation of two transmission zeros on...
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Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
PublikacjaThe high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3–10.8 eV (290–115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured...
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Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
PublikacjaThe high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate, C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). 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 strengths. Also, the photoabsorption cross sections...
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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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On thermal stability of topological qubit in Kitaev's 4D model
PublikacjaWe analyse stability of the four-dimensional Kitaev model-a candidate for scalable quantum memory - in finite temperature within the weak coupling Markovian limit. It is shown that, below a critical temperature, certain topological qubit observables X and Z possess relaxation times exponentially long in the size of the system. Their construction involves polynomial in system size algorithm which uses as an input the results of...
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Quantum mechanical which-way experiment with an internal degree of freedom
PublikacjaFor a particle travelling through an interferometer, the trade-off between the available which-way information and the interference visibility provides a lucid manifestation of the quantum mechanical wave-particle duality. Here we analyse this relation for a particle possessing an internal degree of freedom such as spin. We quantify the trade-off with a general inequality that paints an unexpectedly intricate picture of wave-particle...
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Large Hall and Nernst responses from thermally induced spin chirality in a spin-trimer ferromagnet
PublikacjaThe long-range order of noncoplanar magnetic textures with scalar spin chirality (SSC) can couple to conduction electrons to produce an additional (termed geometrical or topological) Hall effect. One such example is the Hall effect in the skyrmion lattice state with quantized SSC. An alternative route to attain a finite SSC is via the spin canting caused by thermal fluctuations in the vicinity of the ferromagnetic ordering transition....
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Dynamically positioned ship steering making use of backstepping method and artificial neural networks
PublikacjaThe article discusses the issue of designing a dynamic ship positioning system making use of the adaptive vectorial backstepping method and RBF type arti cial neural networks. In the article, the backstepping controller is used to determine control laws and neural network weight adaptation laws. e arti cial neural network is applied at each time instant to approximate nonlinear functions containing parametric uncertainties....
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Reduced-Cost Microwave Design Closure by Multi-Resolution EM Simulations and Knowledge-Based Model Management
PublikacjaParameter adjustment through numerical optimization has become a commonplace of contemporary microwave engineering. Although circuit theory methods are ubiquitous in the development of microwave components, the initial designs obtained with such tools have to be further tuned to improve the system performance. This is particularly pertinent to miniaturized structures, where the cross-coupling effects cannot be adequately accounted...
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Independent dynamics of low, intermediate, and high frequency spectral intracranial EEG activities during human memory formation
PublikacjaA wide spectrum of brain rhythms are engaged throughout the human cortex in cognitive functions. How the rhythms of various frequency ranges are coordinated across the space of the human cortex and time of memory processing is inconclusive. They can either be coordinated together across the frequency spectrum at the same cortical site and time or induced independently in particular bands. We used a large dataset of human intracranial...
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Investigations of the Working Process in a Dual-Fuel Low-Emission Combustion Chamber for an FPSO Gas Turbine Engine
PublikacjaThis investigation is devoted to an analysis of the working process in a dual-fuel low-emission combustion chamber for a floating vessel’s gas turbine. The low-emission gas turbine combustion chamber with partial pre-mixing of fuel and air inside the outer and inner radial-axial swirlers was chosen as the object of research. When modelling processes in a dual-flow low-emission gas turbine combustion chamber, a generalized method...
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On possible applications of media described by fractional-order models in electromagnetic cloaking
PublikacjaThe purpose of this paper is to open a scientific discussion on possible applications of media described by fractional-order (FO) models (FOMs) in electromagnetic cloaking. A 2-D cloak based on active sources and the surface equivalence theorem is simulated. It employs a medium described by FOM in communication with sources cancelling the scattered field. A perfect electromagnetic active cloak is thereby demonstrated with the use...
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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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Computationally Effcient Solution of a 2D Diffusive Wave Equation Used for Flood Inundation Problems
PublikacjaThis paper presents a study dealing with increasing the computational efficiency in modeling floodplain inundation using a two-dimensional diffusive wave equation. To this end, the domain decomposition technique was used. The resulting one-dimensional diffusion equations were approximated in space with the modified finite element scheme, whereas time integration was carried out using the implicit two-level scheme. The proposed...
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A Model of Thermal Energy Storage According to the Convention of Bond Graphs (BG) and State Equations (SE)
PublikacjaThe main advantage of the use of the Bond Graphs method and State Equations for modeling energy systems with a complex structure (marine power plants, hybrid vehicles, etc.) is the ability to model the system components of different physical nature using identical theoretical basis. The paper presents a method of modeling thermal energy storage, which is in line with basic BG theory. Critical comments have been put forward concerning...
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Analytical studies of spectrum broadcast structures in quantum Brownian motion
PublikacjaSpectrum 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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Estimating the uncertainty of the liquid mass flow using the orifice plate
PublikacjaThe article presents estimation of measurement uncertainty of a liquid mass flow using the orifice plate. This subject is essential because of the widespread use of this type of flow meters, which renders not only the quantitative estimation but also qualitative results of this type so those measurements are important. To achieve this goal, the authors of the paper propose to use the theory of uncertainty. The article shows the...
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ANALYSIS OF BONE WEDGE DIMENSIONS SELECTION METHODS IN HIGH TIBIAL OSTEOTOMY
PublikacjaThe article presents the analysis of methods for selecting dimensions of bone wedge for high tibial osteotomy. The existing methods are described along with the procedure. In the following paragraphs, deficiencies in the selection of bone wedge dimensions and global trends in this field have been demonstrated. Based on the numerical analysis, the problem appearing in the wrong choice of bone wedge imensions was illustrated.
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Simulations of hydro-fracking in rock mass at meso-scale using fully coupled DEM/CFD approach
PublikacjaThe paper deals with two-dimensional (2D) numerical modelling of hydro-fracking (hydraulic fracturing) in rocks at the meso-scale. A numerical model was developed to characterize the properties of fluid-driven fractures in rocks by combining the discrete element method (DEM) with computational fluid dynamics (CFD). The mechanical behaviour of the rock matrix was simulated with DEM and the behaviour of the fracturing fluid flow...
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ELECTRON-IMPACT IONIZATION CROSS SECTIONS CALCULATIONS FOR PURINE AND PYRIMIDINE MOLECULES
PublikacjaCross sections for electron-impact ionization of purine and pyrimidine molecules have been calculated using binary-encounter-Bethe method for electron energies ranging from the ionization threshold up to 5 keV. Ionization cross section for purine molecules is 1.4 times higher than for pyrimidine molecules. Acceptable agreement between experimental and theoretical ionization data for pyrimidine molecule has been found.
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Multi-functional sensor based on photonic crystal fiber using plasmonic material and magnetic fluid
PublikacjaA unique highly sensitive photonic crystal fiber is investigated based on plasmonic material and magnetic fluid (MF) for the simultaneous measurement of temperature and magnetic field sensor. The designed sensor is explored by tracing the different parameters such as birefringence, coupling length, power spectrum, and the peak wavelength of the transmission intensity. The magnetic field and temperature computation are attained...
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Unconditional privacy over channels which cannot convey quantum information
PublikacjaQuantum cryptography enables one to verify that the state of the quantum system has not been tampered with and thus one can obtain privacy regardless of the power of the eavesdropper. All previous protocols relied on the ability to faithfully send quantum states or equivalently to share pure entanglement. Here we show this need not be the case-one can obtain verifiable privacy even through some channels which cannot be used to...
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Magnetically sensitive fiber probe with nitrogen-vacancy center nanodiamonds integrated in a suspended core
PublikacjaEfficient collection of photoluminescence arising from spin dynamics of nitrogen vacancy (NV) centers in diamond is important for practical applications involving precise magnetic field or temperature mapping. These goals may be realized by the integration of nanodiamond particles with optical fibers and volumetric doping of the particles alongside the fiber core. That approach combines the advantages of robust axial fixation of...
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Simulating propagation of coherent light in random media using the Fredholm type integral equation
PublikacjaStudying propagation of light in random scattering materials is important for both basic and applied research. Such studies often require usage of numerical method for simulating behavior of light beams in random media. However, if such simulations require consideration of coherence properties of light, they may become a complex numerical problems. There are well established methods for simulating multiple scattering of light (e.g....
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Growth, Crystal Structure and Magnetic Characterization of Zn-Stabilized CePtIn4
PublikacjaThe growth and characterization of CePtIn4, stabilized by 10% Zn substitution for In, is reported. The new material is orthorhombic, space group Cmcm (No. 63), with lattice parameters a = 4.51751(4) Å, b = 16.7570(2) Å, and c = 7.36682(8) Å, and the refined crystal composition has 10% of Zn substituted for In, i.e., the crystals are CePt(In0.9Zn0.1)4. Crystals were grown using a self-flux method: only growths containing Zn yielded...
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Absorbing Boundary Conditions Derived Based on Pauli Matrices Algebra
PublikacjaIn this letter, we demonstrate that a set of absorbing boundary conditions (ABCs) for numerical simulations of waves, proposed originally by Engquist and Majda and later generalized by Trefethen and Halpern, can alternatively be derived with the use of Pauli matrices algebra. Hence a novel approach to the derivation of one-way wave equations in electromagnetics is proposed. That is, the classical wave equation can be factorized...
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A new viscoelastic method of calculation of low-temperature thermal stresses in asphalt layers of pavements
PublikacjaThe paper presents a new method of calculation of thermal stresses in asphalt layers of pavements induced by cooling or heating. The method, developed by the author, is based on the analytical solution for the linear viscoelastic Burgers model extended numerically for the case of asphalt layers whose rheological parameters are strongly dependent on temperature. The coefficient of thermal expansion and Poisson’s ratio may optionally...
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Using Physiological Signals for Emotion Recognition
PublikacjaRecognizing user’s emotions is the promising area of research in a field of human-computer interaction. It is possible to recognize emotions using facial expression, audio signals, body poses, gestures etc. but physiological signals are very useful in this field because they are spontaneous and not controllable. In this paper a problem of using physiological signals for emotion recognition is presented. The kinds of physiological...