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Rok 2018
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Nonlinear Excitation of the Non-Wave Perturbations by the Magnetoacoustic Waves in the Non-Isentropic Plasma
PublikacjaNonlinear excitation of slow modes by the planar magnetosonic perturbations in a plasma is discussed. Plasma is an open system due to radiation and external heating. This may stipulate enhancement of wave perturbations and hence the acoustical activity of plasma. Plasma is assumed to be a homogeneous ideal gas with infinite electrical conductivity. The straight magnetic field is orthogonal to the velocity of fluid’s...
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Nuclear magnetic shielding constants of Dirac one-electron atoms in some low-lying discrete energy eigenstates
PublikacjaWe present tabulated data for the nuclear magnetic shielding constants (σ) of the Dirac one-electron atoms with a pointlike, motionless and spinless nucleus of charge Ze. Utilizing the exact general analytical formula for σ derived by us (Stefańska, 2016) valid for an arbitrary discrete energy eigenstate, we have computed the numerical values of the magnetic shielding factors for the ground state and for the first and the second...
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On the Nonlinear Effects of Magnetoacoustic Perturbations in Optically Thin Quasi-Isentropic Plasmas
PublikacjaNonlinear effects of planar magnetosound perturbations in a plasma are discussed. Plasma is non-adiabatic due to optically thin radiation and external heating. For these reasons, thermal instability of a plasma may appear which makes it acoustically active. The plasma is assumed to be initially homogeneous ideal gas with infinite electrical conductivity permeated by a straight magnetic field which is orthogonal to the trajectories...
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Physical crosslinking of hyaluronic acid in the presence of phospholipids in an aqueous nano-environment
PublikacjaHyaluronic acid and phospholipids are two components in the synovial joint cavity that contribute to joint lubrication synergistically. Molecular dynamics simulations were performed and hydrogen bonds in hyaluronic acid were analyzed to identify specific sites that are responsible for its physical cross-linking. Two molecular masses of hyaluronic acid, 10 kDa and 160 kDa, were considered. We use molecular dynamics simulations and...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublikacjaAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublikacjaWe report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0+, 0-, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...
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Relationship between vortex structures and shear localization in 3D granular specimens based on combined DEM and Helmholtz-Hodge decomposition.
PublikacjaRelationship between vortex structures and shear localization in 3D granular specimens based on combined DEM and Helmholtz-Hodge decomposition. Granular Matter, doi:10.1007/s10035-018-0815-0, 2018.
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Resonances and Dissociative Electron Attachment in HNCO
PublikacjaIn a combined experimental and theoretical study, we probe the dissociative electron attachment in isocyanic acid HNCO. The experimental absolute cross section for the NCO− fragment shows a sharp onset and fine structures near the threshold. The autoionizing state responsible for the dissociative attachment is found in both the R-matrix calculation and using analytic continuation in the coupling constant. The involved A' resonance...
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Rotational excitation of N2 by positron impact in the adiabatic rotational approximation
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Rovibrational excitation of rare-gas dimers by electron impact
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Second-order Stark effect and polarizability of a relativistic two-dimensional hydrogenlike atom in the ground state
PublikacjaThe second-order Stark effect for a planar Dirac one-electron atom in the ground state is analyzed within the framework of the Rayleigh-Schrödinger perturbation theory, with the use of the Sturmian series expansion of the generalized Dirac-Coulomb Green's function. A closed-form analytical expression for the static dipole polarizability of that system is found. The formula involves the generalized hypergeometric function ${}_{3}F_{2}$...
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Simple Fractal Calculus from Fractal Arithmetic
PublikacjaNon-Newtonian calculus that starts with elementary non-Diophantine arithmetic operations of a Burgin type is applicable to all fractals whose cardinality is continuum. The resulting definitions of derivatives and integrals are simpler from what one finds in the more traditional literature of the subject, and they often work in the cases where the standard methods fail. As an illustration, we perform a Fourier transform of a real-valued...
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Singlet Exciton Diffusion in Vacuum-Evaporated Films of Amine-Based Materials as Studied by Photocurrent and Photoluminescence Quenching Methods
PublikacjaThe singlet exciton diffusion lengths are determined by the photoconductivity as well as the luminescence surface quenching technique, in vacuum‐evaporated layers of (4,4′,4″‐tris(N‐(3‐methylphenyl)‐N‐phenylylamino) triphenylamine) (m‐MTDATA), 4,4′,4″‐tris[2‐naphthyl(phenyl)amino] triphenylamine (2TNATA), and N,N′‐diphenyl‐N,N′‐bis(3‐methylphenyl)‐[1,1′‐biphenyl]‐4,4′‐diamine (TPD) which are frequently used for fabrication of electroluminescent...
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Static magnetic multipole susceptibilities of the relativistic hydrogenlike atom in the ground state: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublikacjaWe study far- and near-field magnetic and electric multipole moments induced in the ground state of the Dirac one-electron atom placed in a weak 2L-pole magnetostatic field. The analysis is carried out within the framework of the first-order Rayleigh-Schrödinger perturbation theory, with the use of the Sturmian expansion of the generalized Dirac-Coulomb Green function [Szmytkowski, J. Phys. B 30, 825 (1997);J. Phys. B 30, 2747(E)...
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Steering is an essential feature of non-locality in quantum theory
PublikacjaA physical theory is called non-local when observers can produce instantaneous effects over distant systems. Non-local theories rely on two fundamental effects: local uncertainty relations and steering of physical states at a distance. In quantum mechanics, the former one dominates the other in a well-known class of non-local games known as XOR games. In particular, optimal quantum strategies for XOR games are completely determined...
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Study of ultraviolet-visible fluorescence emission following resonant Auger decay of the 2p-1nl core-excited states of argon atoms
PublikacjaWe have studied the excitation and relaxation of Ar+ ions populated in resonant Auger decay from the Ar 2p−1nl core-excited states by using ultraviolet-visible fluorescence spectroscopy and photon-photon delayed coincidence technique. Fluorescence emission yields were measured in the photon energy range of 240-–255 eV for the 3s23p4(1D)5s(2D) → 3s23p4(1D)4p(2F) (393 nm) and 3s23p4(1D)4d(2F) → 3s23p4(1D)4p(2F) (335 nm) transitions...
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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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The domination of ionic conductivity in tetragonal phase of the organometal halide perovskite CH3NH3PbI3-xClx
PublikacjaOrganometal trihalide perovskites have recently gained extreme attention due to their high solar energy conversion in photovoltaic cells. Here, we investigate the contribution of iodide ions to a total conductivity of the mixed lead halide perovskite CH3NH3PbI3−xClx with a use of the modified DC Hebb–Wagner polarization method. It has been identified that an ionic conductivity dominates in tetragonal phase which is associated with room...
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The Dynamical Projectors Method Hydro and Electrodynamics
PublikacjaThe dynamical projectors method proves to reduce a multicomponent problem to the simplest one-component problem with its solution determined by specific initial or boundary conditions. Its universality and application in many different physical problems make it particularly useful in hydrodynamics, electrodynamics, plasma physics, and boundary layer problems. A great variety of underlying mechanisms are included making this book...
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The influence of anchoring group position in ruthenium dye molecule on performance of dye-sensitized solar cells
PublikacjaThe effect of anchoring group position and, in consequence, the orientation of the ruthenium dye molecule on titania surface on the performance of dye-sensitized solar cells has been studied intensively. Three model ruthenium sensitizing dyes bearing carboxylic anchoring group in ortho, meta or para position were synthesized and well characterized by spectroscopic, electrochemical, photophysical and photochemical measurements....
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The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory.
PublikacjaThe S1 excited state properties as well as the associated absorption and resonance Raman (RR) spectra of trans-porphycene are investigated by means of time dependent density functional theory calculations. The relative magnitude of the Franck-Condon (FC) contribution and of the Herzberg-Teller (HT) effects is evaluated for both the absorption and RR intensities. The accuracy of the calculated spectra is assessed by employing different...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublikacjaTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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Time-of-flight electron scattering from molecular hydrogen: Benchmark cross sections for excitation of the X1Σ+g→b3Σ+u transition
PublikacjaThe electron impact X1Σ+g to b3Σ+u transition in molecular hydrogen is one of the most important dissociation pathways to forming atomic hydrogen atoms, and is of great importance in modeling astrophysical and industrial plasmas where molecular hydrogen is a substantial constituent. Recently it has been found that the convergent close-coupling (CCC) cross sections of Zammit et al. [Phys. Rev. A 95, 022708 (2017)] are up to a factor...
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Two-dimensional hydrogen-like atom in a weak magnetic field
PublikacjaWe consider a non-relativistic two-dimensional (2D) hydrogen-like atom in a weak, static, uniform magnetic field perpendicular to the atomic plane. Within the framework of the Rayleigh-Schr¨odinger perturbation theory, using the Sturmian expansion of the generalized radial Coulomb Green function, we derive explicit analytical expressions for corrections to an arbitrary planar hydrogenic bound-state energy level, up to the fourth...
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Unravelling the role of electron–hole pair spin in exciton dissociation in squaraine-based organic solar cells by magneto-photocurrent measurements
PublikacjaA high absorption coefficient and narrow absorption bands in squaraine (SQ) dyes have resulted in rapidly growing interest in them as a donor material in photovoltaic devices. The exciton dissociation process in organic systems proceeds via a multistep mechanism where the electron–hole pairs (charge transfer states) involved in the current generation process determine the recombination losses and subsequently limit the overall...
Rok 2017
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A study of the photoelectron spectra of α-tetrahydrofurfuryl alcohol over the outer valence energy region (9–25 eV)
PublikacjaPhotoelectron spectra of α-tetrahydrofurfuryl alcohol (THFA) molecules, the threshold spectrum and spectra for constant photoelectron energies, have been measured over the photon energy range 9–25 eV. Analysis of the photoelectron spectra has allowed overlapping photoionization bands to be separated, tentatively assigned and their vertical photoionization energies to be determined. These energies are compared with existing theoretical...
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Amplifying the Randomness of Weak Sources Correlated With Devices
PublikacjaThe problem of device-independent randomness amplification against no-signaling adversaries has so far been studied under the assumption that the weak source of randomness is uncorrelated with the (quantum) devices used in the amplification procedure. In this paper, we relax this assumption, and reconsider the original protocol of Colbeck and Renner using a Santha-Vazirani (SV) source. To do so, we introduce an SV-like condition...
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Analytical Expression for the Time-Domain Green's Function of a Discrete Plane Wave Propagating in the 3-D FDTD Grid
PublikacjaIn this paper, a closed-form expression for the time-domain dyadic Green’s function of a discrete plane wave (DPW) propagating in a 3-D finite-difference time-domain (FDTD) grid is derived. In order to verify our findings, the time-domain implementation of the DPW-injection technique is developed with the use of the derived expression for 3-D total-field/scattered-field (TFSF) FDTD simulations. This implementation requires computations...
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Anomalous Behavior of Hyaluronan Crosslinking Due to the Presence of Excess Phospholipids in the Articular Cartilage System of Osteoarthritis
PublikacjaLubrication of articular cartilage is a complex multiscale phenomenon in synovial joint organ systems. In these systems, synovial fluid properties result from synergistic interactions between a variety of molecular constituent. Two molecular classes in particular are of importance in understanding lubrication mechanisms: hyaluronic acid and phospholipids. The purpose of this study is to evaluate interactions between hyaluronic acid...
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Charge dependence of fragmentation process induced by ion collisions with furan molecule
PublikacjaThe goal of this work is to describe the system evolution after ion-molecule interaction. We combine different quantum chemistry and statistical mechanics approaches in order to give extended description of the process. Herein we report on a recent study of the fragmentation mechanism of neutral, singly- and doubly-ionized furan molecule in the gas phase.
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Conformation analysis and semiclassical dynamics study of charge exchange process induced by collision of C2+ ions with tetrahydrofuran
PublikacjaWe present the results of recent investigations of charge transfer processes in the collisions of C²⁺ ions with heterocyclic molecules of tetrahydrofuran.
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Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule
PublikacjaThe 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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Curves of thermodynamic states in some fluids with dispersion
Publikacjavariations in the thermodynamic state of a dispersive medium, caused by sound, are studied. A bubbly liquid and a Maxwell fluid are considered as examples. Curves in the plane of thermodynamic states are plotted. They are in fact pictorial images of linear relations of excess pressure and excess density in the acoustic wave which reflect irreversible attenuation of the sound energy. The curves account for the nonlinear generation...
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Detekcja materiałów przy użyciu organicznych tranzystorów polowych
PublikacjaW ciągu ostatnich dwudziestu lat nastąpił rozwój elektroniki organicznej, która stała się ważnym obszarem badań naukowych i technologicznych. Organiczne ogniwa fotowoltaiczne i organiczne diody elektroluminescencyjne zostały wykorzystane w urządzeniach komercyjnych, a jednym z najbardziej obiecujących zastosowań dla organicznych tranzystorów polowych są czujniki chemiczne i biologiczne. Postęp w tej dziedzinie jest tematem tego...
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Dissociation of 2-oxopropanoic acid by low energy electrons
PublikacjaElectron attachment to molecular target can lead to a variety of negative fragment ions. We experimentally probe the main dissociative electron attachment (DEA) channels in 2-oxopropanoic acid (CH3 - CO - COOH) - an important trace component in the Earth's atmosphere. In our studies we utilise nearly mono-energetic electrons at electron energies from 0 eV up to 15 eV.
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Dual-wavelength laser polarimeter and its performance capabilities
PublikacjaA dual-wavelength optical polarimetric approach has been proposed as a means of elimination of the systematic errors and estimation of the optical anisotropy parameters for a single DKDP crystal. Our HAUP-related polarimeter uses two semiconductor lasers with the neighbouring wavelengths of 635 nm and 650 nm. Based on the temperature dependence analysis of small characteristic azimuths of light polarization with respect to the...
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Dual-wavelength polarimeter application in investigations of the optical activity of a langasite crystal
PublikacjaA method of high accuracy polarimetry, which includes optical activity measurements systematic errors, was realized with dual-wavelength polarimeter for two wavelengths of 635 and 650 nm. Simultaneous measurements with neighboring wavelengths significantly improved the data processing, by increasing the amount of data to eliminate the systematic errors. For langasite crystal La3Ga5SiO14 we measured temperature dependence of the...
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ELECTRON ATTACHMENT TO HETEROGENEOUS MOLECULAR CLUSTERS
PublikacjaHeterogeneous clusters are unique model species enabling studies of bulk and surface processes by vacuum restricted methods. This is of particular importance for the reactions of low-energy electrons which have extremely short penetration depth in bulk environments. This contribution overviews our recent experiments with low-energy electrons and clusters prepared by different techniques. First, the deposition of molecules on argon...
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Electronic structure and time-dependent description of rotational predissociation of LiH
PublikacjaThe adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied...
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Elimination and migration of hydrogen in the vacuum-ultraviolet photodissociation of pyridine molecules
PublikacjaElimination of the excited hydrogen atoms H(n), n = 4–7, and hydrogen migration in formation of the excited NH(A 3Π) free radicals in the photodissociation of pyridine, C5H5N, molecules have been studied over the 17.5–70 eV photon energy range. In the measurements the photon-induced fluorescence spectroscopy technique has been applied. Both fragments are produced through excitation of pyridine molecules into higher-lying superexcited...
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Generic appearance of objective results in quantum measurements
PublikacjaMeasurement is of central interest in quantum mechanics as it provides the link between the quantum world and the world of everyday experience. One of the features of everyday experience is its robust, objective character, contrasting the delicate nature of quantum systems. Here we analyze in a completely model-independent way the celebrated von Neumann measurement process, using recent techniques of information flow, studied in...
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If Gravity is Geometry, is Dark Energy just Arithmetic?
PublikacjaArithmetic operations (addition, subtraction, multiplication, division), as well as the calculus they imply, are non-unique. The examples of four-dimensional spaces, R^4 and (−L/2,L/2)^4, are considered where different types of arithmetic and calculus coexist simultaneously. In all the examples there exists a non-Diophantine arithmetic that makes the space globally Minkowskian, and thus the laws of physics are formulated in terms...
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Information content of systems as a physical principle
PublikacjaTo explain the conceptual gap between classical and quantum and other, hypothetical descriptions of the world, several principles have been proposed. So far, all these principles have not explicitly included the uncertainty relation. Here we introduce an information content principle ( ICP ) which represents a constrained uncertainty principle. The principle, by taking into account the encoding and decoding properties of a single physical...
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Information Processing and Fechner’s Problem as a Choice of Arithmetic
PublikacjaFechner’s law and its modern generalizations can be regarded as manifestations of alternative forms of arithmetic, coexisting at stimulus and sensation levels. The world of sensations may be thus described by a generalization of the standard mathematical calculus.
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Instantaneous Heating and Cooling Caused by Periodic or Aperiodic Sound of Any Characteristic Duration in a Gas with Vibrational Relaxation
PublikacjaThermodynamic relaxation of internal degrees of a molecule's freedom in a gas occurs with some characteristic time. This makes wave processes in a gas behave differently depending on the ratio of characteristic duration of perturbations and the relaxation time. In particular, generation of the secondary non-wave modes by intense sound in a nonlinear flow dependens on frequency. These kinds of interaction are considered in this...
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Investigations of quasi-static vortex structures in 2D sand specimen under passive earth pressure conditions based on DEM and Helmholtz-Hodge vector field decomposition.
PublikacjaArtykuł przedstawia wyniki obliczeń quasi-statycznych struktur wirowych w 2-wymiarowej próbce piasku w warunkach pasywnego parcia gruntu. Zastosowano metodę elementów dyskretnych i dekompozycję Helmholtza-Hodge’a pola wektorowego. Stwierdzono bliską zależność między wirami a miejscem powstania strefy lokalizacji odkształceń stycznych.
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INVESTIGATIONS OF QUASI-STATIC VORTEX-STRUCTURES IN 3D SAND SPECIMENS BASED ON DEM AND HELMHOLTZ-HODGE VECTOR FIELD DECOMPOSITION.
PublikacjaArtykuł omawia wyniki numeryczne dotyczące struktur wirowych w materiałach granulowanych w warunkach 3D. Obliczenia wykonano dla ściskania dwuosiowego. W symulacjach wykorzystano metodę elementów dyskretnych i dekompozycję pola wektorowego wg Helmholtza-Hodge’a Struktury wirowe okazały się znakomitym prekursorem lokalizacji odkształceń stycznych w materiałach granulowanych podczas obciążenia.
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Investigations of vortex-structures in granular bodies based on DEM and Helmholtz-Hodge flow field decomposition
PublikacjaArtykuł omawia wyniki numeryczne dotyczące struktur wirowych w materiałach granulowanych. Obliczenia wykonano dla stanu pasywnego przemieszczającej się sztywnej ścianki. W symulacjach wykorzystano metodę elementów dyskretnych i dekompozycję Helmholtza/Hodge’a pola prędkości. Struktury wirowe okazały się znakomitym prekursorem lokalizacji odkształceń stycznych w materiałach granulowanych.
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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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JMATRIX - a package for relativistic J-matrix calculations in elastic scattering of electrons from model potentials
PublikacjaWe present a software package JMATRIX, consisting of two computer codes written in FORTRAN 95 and parallelized with OpenMP, implementing the so-called J-matrix method, applied to elastic scattering of electrons on the radial potential, vanishing faster than Coulomb one. In the J-matrix method, physical scattering problem is replaced by using well-defined model, which is solved analytically. Presented software implements both non-relativistic...