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Search results for: 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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Generalization of Kramers-Krönig relations for evaluation of causality in power-law media
PublicationClassical Kramers-Krönig (K–K) relations connect real and imaginary parts of the frequency-domain response of a system. The K–K relations also hold between the logarithm of modulus and the argument of the response, e.g. between the attenuation and the phase shift of a solution to a wave-propagation problem. For square-integrable functions of frequency, the satisfaction of classical K–K relations implies causality in the time domain....
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Linear Time-Varying Dynamic-Algebraic Equations of Index One on Time Scales
PublicationIn this paper, we introduce a class of linear time-varying dynamic-algebraic equations (LTVDAE) of tractability index one on ar- bitrary time scales. We propose a procedure for the decoupling of the considered class LTVDAE. Explicit formulae are written down both for transfer operator and the obtained decoupled system. A projector ap- proach is used to prove the main statement of the paper and sufficient conditions of decoupling...
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Novel analogues of bradykinin conformationally restricted in the C-terminal part of the molecule
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Evidence for solid state electrochemical degradation within a small molecule OLED
PublicationAcridone derivative have been synthesised and used as OLED (Organic Light Emitting Diode) emitters which were found to be electroactive. Electrochemical investigations showed a side reaction takes place inside an active layer which diminished the overall device efficiency. By using a dopant and host active layer architecture, the formation of the by product was removed. The by-product was identified as a σ-dimer formed inside an...
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Double amino acid – A novel molecule enabling peptide interpenetrating structures
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Balance errors generated by numerical diffusion in the solution of non-linear open channel flow equations
PublicationThe paper concerns the untypical aspect of application of the dissipative numerical methods to solve nonlinear hyperbolic partial differential equations used in open channel hydraulics. It is shown that in some cases the numerical diffusion generated by the applied method of solution produces not only inaccurate solution but as well as a balance error. This error may occur even for an equation written in the conservative form not...
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Multiacces quantum communication and product higher rank numerical range
PublicationIn the present paper we initiate the study of the product higher rank numerical range. The latter, being a variant of the higher rank numerical range, is a natural tool for study- ing a construction of quantum error correction codes for multiple access channels. We review properties of this set and relate it to other numerical ranges, which were recently introduced in the literature. Further, the concept is applied to the construction...
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TIME-DOMAIN NUMERICAL EVALUATION OF SHIP RESISTANCE AND MOTION IN REGULAR WAVES BY USING THE CFD URANS METHOD
PublicationTaking into account the International Maritime Organisation’s (IMO) strategy to radically reduce the GHG emitted by the shipping industry towards zero emission operation, today's assessment of ship behaviour in waves, its seakeeping characteristics and resistance and their interrelation with fuel consumption and emissions are one of the most attended research subject. There are three methods to conduct this analysis, which are...
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Numerical aspects of improvement of the unsteady pipe flow equations
PublicationW pracy dokonano analizy zaproponowanych w ostatnich latach metod opisu oporów ruchu w przepływie nieustalonym w przewodach pod ciśnieniem. Wykazano,że modyfikacja współczynnika oporów liniowych nie może zapewnić pozytywnych efektów oraz ,że poprawa wyników wykazywana przez autorów modyfikacji wynika z błędu dyfuzji numerycznej generowanej przez metodę rozwiązania.
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Application of the numerical-analytic method for systems of differential equations with parameter
PublicationThe numerical-analytic method is applied to systems of differential equations with parameter under the assumption that the corresponding functions satisfy the Lipschitz conditions in matrix notation. We also obtain several existence results for problems with deviations of an argument
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Miniaturized bandpass substrate integrated waveguide filter with frequency-dependent coupling realized using asymmetric GCPW discontinuity
PublicationAn asymmetric GCPW discontinuity is proposed to provide frequency-dependent coupling in microwave bandpass filters. Wider and narrow sections introduce, respectively, the capacitive and inductive component to the equivalent circuit representing coupling. By selecting the dimensions of the discontinuity and width of the inductive window in substrate integrated waveguide, an additional transmission zero can be introduced at prescribed...
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The field–dependent interface recombination velocity for organic–inorganic heterojunction
PublicationWe have derived an analytical formula which describes the field–dependent interface recombination velocity for the boundary of two materials characterized by different permittivities. The interface recombination of charge carriers has been considered in the presence of image force Schottky barrier. We suggest that this effect may play an important role in the loss of current for organic–inorganic hybrid heterojunctions. It has...
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Fractional neutron point kinetics equations for nuclear reactor dynamics – Numerical solution investigations
PublicationThis paper presents results concerning numerical solutions to a fractional neutron point kinetics model for a nuclear reactor. The paper discusses and expands on results presented in (Espinosa-Paredes et al., 2011). The fractional neutron point kinetics model with six groups of delayed neutron precursors was developed and a numerical solution using the Edwards’ method was proposed (Edwards et al., 2002). The mathematical model...
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Cloud-to-ground lightning dipole moment from simultaneous observations by ELF receiver and combined direction finding and time-of-arrival lightning detection system
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Asymptotic numerical solver for the linear Klein–Gordon equation with space- and time-dependent mass
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Numerical methods for nonlinear first-order partial differential equations with deviated variables
PublicationKlasyczne rozwiązania zagadnień początkowych dla nieliniowych równań cząstkowych z odchylonym argumentem aproksymowano za pomocą rozwiązań układów quasiliniowych równań różnicowych określonych na piramidzie Haara. Podano warunek dostateczny zbieżności metody. Stabilność schematu różnicowego wykazano metodą porównawczą. Przedstawiono metodę rozwiązywania nieliniowych równań różniczkowych cząstkowych z odchylonym argumentem bazującą...
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A correct description of the interaction between a magnetic moment and its image
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Numerical Test for Stability Evaluation of Discrete-Time Systems
PublicationIn this paper, a new numerical test for stability evaluation of discrete-time systems is presented. It is based on modern root-finding techniques at the complex plane employing the Delaunay triangulation and Cauchy's Argument Principle. The method evaluates if a system is stable and returns possible values and multiplicities of unstable zeros of the characteristic equation. For state-space discrete-time models, the developed test...
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Discovery of small-molecule regenerative drugs using a model of complex tissue injury in mice. Transcriptomic responses of neurodevelopmental genes during pharmacologically induced regeneration
PublicationDespite significant development in regenerative medicine, there is a deficit of effective therapies for wound healing and tissue regeneration. Research performed using animal wound models allows for a better understanding of this complex process, searching for compounds with pro-regenerative properties, and assessing their efficacy and safety. Unfortunately, the lack of adequate preclinical models proves to be an issue as no animal...
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A new open-source software developed for numerical simulations usingdiscrete modeling methods
PublicationThe purpose of this work is to present the development of an open-source software based on a discrete description of matter applied to study the behavior of geomaterials. This software uses Object Oriented Programming techniques, and its methodology design uses three different methods, which are the Discrete Element Method (DEM) [F. Donzé, S.A. Magnier, Formulation of a three-dimensional numerical model of brittle behavior, Geophys....
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On the Peano Theorem for Some Functional Differential Equations on Time Scale
PublicationThe Peano Theorem for some functional differential equations on time scale is proved. Assumptions are of Caratheodory type. Two counter examples for false Peano theorems in the literature are presented.
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublicationMolecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and...
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New bulk liquid membrane oscillator composed of two coupled oscillators with diffusion-mediated physical coupling
PublicationA new type of bulk liquid membrane system, which represents the first example of a bulk liquid membrane oscillator characterised by the presence of two coupled oscillators, is described. When the benzyldimethyltetradecylammonium chloride surfactant undergoes an oscillatory mass transfer through a nitromethane liquid membrane, a new liquid layer (phase X) appears between the membrane and the acceptor phase. Kinetic analysis provides...
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Explicit difference schemes for nonlinear differential functional parabolic equations with time dependent coefficients - convergence analysis
PublicationW pracy wykazano zbieżność metody różnicowej dla zagadnienia początkowego dla równania parabolicznego bez pochodnych mieszanych, ze współczynnikami zależnymi od czasu, z nieliniową i nielokalną prawą stroną równania.
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Prediction of Weld Deformations by Numerical Methods - Review
PublicationThe welding process is the basic technique of joining in the shipbuilding industry. This method generates welding distortions that cause a lot of problems during the manufacturing process due to both the time and cost of straightening as well as their influence on later stages of production. Proper preparation of welding processes plays a growing role in the shipbuilding industry and the development of calculating tools is being...
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A dressing of zero-range potentials and electron-molecule scattering problem at low energies
PublicationTechnika ''ubierania'' jest używana do poprawy modelu potencjału zerowego promienia (ZRP). Rozważamy przekształcenia Darboux zaczynające się od ZRP, wynik ''ubierania'' daje potencjał z niezerowym promieniem, który zależy od parametrów rozwiązania.
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Convenient Syntheses of N-Methylthioamides: A Migration of the H2S Molecule in the Thioamide-nitrile System
PublicationThe reaction of thioamides with the R1R2N-ZnCl ammoniates leads to N-mono-, N,N'-di-, N,N-disubstituted, and unsubstituted amidines with high concns. of amines in abs. ethanol. The efficient direct formation of the N,N'-dimethylamidine can be explained by a greater reactivity of methylamine compared with dimethylamine. Discovery of a new zwitterion (induced by a carbonyl oxygen) suggests that the stabilization in the thymine...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Machine learning-based prediction of residual drift and seismic risk assessment of steel moment-resisting frames considering soil-structure interaction
PublicationNowadays, due to improvements in seismic codes and computational devices, retrofitting buildings is an important topic, in which, permanent deformation of buildings, known as Residual Interstory Drift Ratio (RIDR), plays a crucial role. To provide an accurate yet reliable prediction model, 32 improved Machine Learning (ML) algorithms were considered using the Python software to investigate the best method for estimating Maximum...
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Numerical modeling of GPR field in damage detection of a reinforced concrete footbridge
PublicationThe paper presents a study on the use of the ground penetrating radar (GPR) method in diagnostics of a footbridge. It contains experimental investigations and numerical analyses of the electromagnetic field propagation using the finite difference time domain method (FDTD). The object of research was a reinforced concrete footbridge over a railway line. The calculations of the GPR field propagation were performed on a selected cross-section...
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Time-domine Dipole Fields in acoustic and Elektromagnetics
PublicationThe ultrawideband (UWB) radio technique presents a challenge not just for technology. The UWB carrier-free pulses act at a close distance, their electromagnetic fields being very different from classic monochromatic plane wave. The author proposes to adapt a time-domian approach to analysis of broadband spherical fields, both acoustic and electromagnetic, in fundamental cases of quasi-point physical sources.
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Identification of ship’s hull mathematical model with numerical methods
PublicationThe modern maritime industry is moving toward the development of technology that will allow for full or partial autonomy of ship operation. This innovation places high demands on ship performance prediction techniques at the design stage. The researchwork presented in the article is related to the design stage of the ship and concerns methods for prognosis and evaluation of the specific operational condition of the ship, namely...
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A NUMERICAL STUDY ON THE DYNAMICS OF DENGUE DISEASE MODEL WITH FRACTIONAL PIECEWISE DERIVATIVE
PublicationThe aim of this paper is to study the dynamics of Dengue disease model using a novel piecewise derivative approach in the sense of singular and non-singular kernels. The singular kernel operator is in the sense of Caputo, whereas the non-singular kernel operator is the Atangana–Baleanu Caputo operator. The existence and uniqueness of a solution with piecewise derivative are examined for the aforementioned problem. The suggested...
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Experimental study and numerical simulation on porosity dependent direct reducibility of high-grade iron oxide pellets in hydrogen
PublicationThe transition to more environmentally friendly steel production methods has intensified research into hydrogen-based direct reduction (HyDR) of iron oxide pellets. The aim of this study is to systematically investigate the kinetics of the reduction process, the evolution of porosity and the resulting microstructural changes on the reduction behavior of high-quality pellets during HyDR of iron ore at different temperatures. A modified...
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Vector Field Editing and Periodic Orbit Extraction Using Morse Decomposition
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Dipole-bound anions supported by charge-transfer interaction: valence- and dipole-bound anionic states of H3N→BF3
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Optical activity of the guest azobenzene molecule generated by inclusion complexation with steroidal bile acids.
PublicationZsyntetyzowano krystaliczne kompleksy inkluzyjne azobenzenu z kwasami cholowym i deoksycholowym. Otrzymane związki inkluzyjne poddano badaniom przy wykorzystaniu spektroskopii dichroizmu kołowego w fazie stałej (KBr). Dodatni efekt Cottona, odpowiadający niskoenergetycznemu przejściu elektronowemu n-pi*, skorelowano z helikalnością M,M skręconej cząsteczki azobenzenu. Ponadto w celach porównawczych zmierzono dichroizm kołowy w...
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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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Low-power device simulator for micro-energy measurement methods testing
PublicationThe paper presents low-power device simulator designed for testing of micro-energy measurement methods. Such kind methods can be used for evaluation of power systems based on Energy Harvesting. The device allows to set the current consumption characteristic over the time, thus making possible playing the role of different types of low-power devices e.g. simulating sensor network node.
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Time travel without paradoxes: Ring resonator as a universal paradigm for looped quantum evolutions
PublicationA ring resonator involves a scattering process where a part of the output is fed again into the input. The same formal structure is encountered in the problem of time travel in a neighborhood of a closed timelike curve (CTC). We know how to describe quantum optics of ring resonators, and the resulting description agrees with experiment. We can apply the same formal strategy to any looped quantum evolution, in particular to the...
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Time reversal invariant single-gap superconductivity with upper critical field larger than the Pauli limit in NbIr2B2
PublicationRecently, compounds with noncentrosymmetric crystal structure have attracted much attention for providing a rich playground in search for unconventional superconductivity. NbIr2B2 is a new member to this class of materials harboring superconductivity below Tc = 7.3(2) K and a very high upper critical field that exceeds Pauli limit. Here we report on muon spin rotation (μSR) experiments probing the temperature and field dependence...
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Static Load Test on Instrumented Pile – Field Data and Numerical Simulations
PublicationFor some time (since 8-10 years in Poland) a special static load tests on instrumented piles are carried out. Such studies are usually of a scientific nature and provide detailed quantitative data on the load transfer into the ground and characteristics of particular soil layers interaction with a pile shaft and pile base. Deep knowledge about the pile-subsoil interaction can be applied for a various design purposes, e.g. numerical...
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublicationThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Variational principles for bound states of Schrödinger and Dirac equations allowing the use of discontinuous trial functions
PublicationWe present systematic constructions of variational principles for energies of bound states of the Schroedinger and Dirac equations. The principles allow the use of discontinuous trial functions. The method employed is based on a generalized Lagrange procedure. Relationships between our variational principles and those available in the literature are established.
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A new time-frequency detection method of stray current field interferenceon metal structures.
PublicationA new detection method has been presented of stray current field interference on underground metal structures. The method employs short time Fourier transformation (STFT). This method of analysis allows determination of signal spectral power density changes (e.g., structure potential) in the function of time. In the paper results have been presented of total time–frequency analysis of a pipeline potential in a stray current field...
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Calculation methods of interaction of electromagnetic waves with objects of complex geometries
PublicationModeling of the electromagnetic interaction with different homogeneous or inhomo-geneous objects is a fundamental and important problem. It is relatively easy to solve Maxwellequations analytically when the scattering object is spherical or cylindrical, for example. How-ever, when it loses these properties all that is left for us is to useapproximation models, to ac-quire the solution we need. Modeling of complex, non-spherical,...
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Operational Enhancement of Numerical Weather Prediction with Data from Real-time Satellite Images
PublicationNumerical weather prediction (NWP) is a rapidly expanding field of science, which is related to meteorology, remote sensing and computer science. Authors present methods of enhancing WRF EMS (Weather Research and Forecast Environmental Modeling System) weather prediction system using data from satellites equipped with AMSU sensor (Advanced Microwave Sounding Unit). The data is acquired with Department of Geoinformatics’ ground...
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Dynamics of Railway Vehicles Movement on Transition Curves
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Dynamic fracture of brittle shells in a space-time adaptive isogeometric phase field framework
PublicationPhase field models for fracture prediction gained popularity as the formulation does not require the specification of ad-hoc criteria and no discontinuities are inserted in the body. This work focuses on dynamic crack evolution of brittle shell structures considering large deformations. The energy contributions from in-plane and out-of-plane deformations are separately split into tensile and compressive components and the resulting...
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Trinuclear Complexes Derived from R/S Schiff Bases – Chiral Single‐Molecule Magnets
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