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Wyniki wyszukiwania dla: Relativistic atomic physics
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The accretion of the new ice layer on the surface of hexagonal ice crystal and the influence of the local electric field on this process
PublikacjaThe process of creation of a new layer of ice on the basal plane and on the prism plane of a hexagonal ice crystal is analyzed. It is demonstrated that the ordering of water molecules in the already existing crystal affects the freezing. On the basal plane, when the orientations of water molecules in the ice block are random, the arrangement of the new layer in a cubic manner is observed more frequently — approximately 1.7 times...
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The influence of ammonia and selcted amines on the characteristics of calcium carbonate precipitated from calcium chloride solutions via carbonation
PublikacjaThe precipitation of calcium carbonate was carried out by passing a gasous mixture of carbon dioxide and air into a calcium chloride solution. The selected compounds enhancing carbon dioxide absorption were used as additives which promote the formation of carbonate ions in the solution. The additives were ammonia, monoethanolamine, triethylamine and triethanolamine. The resulting calcium carbonate particles varied in polymorphic...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublikacjaWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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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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Configurations of H 3 + (H2)n clusters and their energies
PublikacjaThe H-3(+) ion plays an important role in low temperature astrophysical and laboratory plasmas. It is considered as the initiator of many ion-molecule chemistries. Also its clusters with H-2 are quite interesting. We study configurations of the H-3(+)(H-2)(n) clusters for n = 1 up to n = 12 as a simple test system. Total energies for these structures, with zero point vibration corrections have been calculated. Stabilization energies...
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Dissociation energies of protonated water clusters
PublikacjaRelative abundances of positively ionized water clusters formed in a low-pressure electrical discharge as function of reduced electric field were obtained by using drift cell and quadrupole mass spectrometer. It was noticed that some clusters say with n = 4 were more abundant than others, at comparable drift conditions. Dissociation energies have been derived from equilibrium conditions for relative clusters abundances. The Hartree-Fock...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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GPU-Accelerated LOBPCG Method with Inexact Null-Space Filtering for Solving Generalized Eigenvalue Problems in Computational Electromagnetics Analysis with Higher-Order FEM
PublikacjaThis paper presents a GPU-accelerated implementation of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) method with an inexact nullspace filtering approach to find eigenvalues in electromagnetics analysis with higherorder FEM. The performance of the proposed approach is verified using the Kepler (Tesla K40c) graphics accelerator, and is compared to the performance of the implementation based on functions from...
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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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Effective dielectric constant of two phase systems: Application to mixed conducting systems
PublikacjaW pracy przedstawiono wyniki badań spektroskopii impedancyjnej systemów dwufazowych oraz ich porównanie z wynikami oczekiwanymi przez różne modele.
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Convergence of expansions in Schrödinger and Dirac eigenfunctions, with an application to the R-matrix theory
PublikacjaW pracy zbadano właściwości rozwinięć w szeregi funkcji własnych dla zagadnień Schrödingera i Diraca. Potwierdzono obserwacje poczynione wcześniej przez Rosenthala oraz przez Szmytkowskiego i Hinze, że szereg funkcyjny występujący w teorii R-macierzy dla cząstek Diraca w ogólności nie zbiega do funkcji ciągłej.
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Acoustic heating produced in resonators filled by a newtonian fluid
PublikacjaAcoustic heating in resonators is studied. The governing equation of acoustic heating is derived by means of the special linear combination of conservation equations in differential form, allowing the reduction of all acoustic terms in the linear part of the final equation, but preserving terms belonging to the thermal mode responsible for heating. This equation is instantaneous and includes nonlinear acoustic terms that form a...
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Application of non-metal doped titania for inverted polymer solar cells
PublikacjaDomieszkowany jodem oraz domieszkowany jodem ditlenek tytanu uzyto jako warstwę buforową w ogniwie ITO/X-TiO2?P3HT-PCMB /MnO2/ Ag.Warswty X-TiO2 nalożono metodą spin-coatingu z zawiesiny nanocząstek w DMSO. Jednorodne struktury scharakteryzowane pod względem morfologii mikroskopowo metodą AFM. Charakterystyka prądowo-napięciowa urzdzeń wskazuje iż domieszkowany jodem TiO2 pozwala osiągnąć lepsze parametry PCE (1,67%) i prąd zwarcia...
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An extended basis inexact shift–invert Lanczos for the efficient solution of large-scale generalized eigenproblems
PublikacjaThis paper proposes a technique, based on the Inexact Shift–Invert Lanczos (ISIL) method with Inexact Jacobi Orthogonal Component Correction (IJOCC) refinement, and a preconditioned conjugate-gradient (PCG) linear solver with multilevel preconditioner, for finding several eigenvalues for generalized symmetric eigenproblems. Several eigenvalues are found by constructing (with the ISIL process) an extended projection basis. Presented...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublikacjaDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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Study of microstress state of P91 steel using complementary mechanical Barkhausen, magnetoacoustic emission, and X-ray diffraction techniques
PublikacjaThe paper deals with assessment of microstress state of martensite P91 steel using three complementary techniques: mechanical Barkhausen emission, magnetoacoustic emission (MAE), and X-ray diffraction (XRD) profile analysis. Magnetic coercivity Hc and microstructure were investigated with inductive magnetometry and magnetic force microscopy (MFM), respectively. Internal stress level of P91 steel was modified by heat treatment....
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Local impedance imaging of boron-doped polycrystalline diamond thin films
PublikacjaLocal impedance imaging (LII) was used to visualise surficial deviations of AC impedances in polycrystalline boron-doped diamond (BDD). The BDD thin film electrodes were deposited onto the highly doped silicon substrates via microwave plasma-enhanced CVD. The studied boron dopant concentrations, controlled by the [B]/[C] ratio in plasma, ranged from 1 × 1016 to 2 × 1021 atoms cm−3. The BDD films displayed microcrystalline structure,...
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Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations
PublikacjaThe highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. 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...
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A first-principles study of electron attachment to the fully hydrated bromonucleobases
PublikacjaDegradation mechanism of four brominated nucleobases (BrX), potential DNA radiosensitizers, is studied in explicit water solution, using ab initio molecular dynamics. Several fs long dynamics is needed to localize an electron on the nucleobase. Produced by electron attachment BrX anion radical degrades through the bromide anion abstraction, barrier-free (purines) or with low barrier (pyrimidines), to a reactive nucleobase radical....
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublikacjaFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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Thermostability and photophysical properties of mixed-ligand carboxylate/benzimidazole Zn(II)-coordination polymers
PublikacjaThe reaction between Zn(NO3)2*6H2O or Zn(CH3COO)2*2H2O and isophthalic acid (1,3-H2bdc) in the presence of benzimidazole (Hbzim) in dimethylformamide (DMF)/ethanol (EtOH)/H2O solvent mixture at room temperature yielded two structurally different coordination polymers: [Zn2(1,3-bdc)2(Hbzim)2] (1) and [Zn2(1,3-bdc)(bzim)2] (2). (1) is a 2D-layered framework with a molecule of benzimidazole coordinated to the Zn center, whereas (2)...
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Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
PublikacjaThe dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties...
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Electron collisions with methyl-substituted ethylenes: Cross section measurements and calculations for 2-methyl–2-butene and 2,3-dimethyl–2-butene
PublikacjaWe report electron-scattering cross sections determined for 2-methyl–2-butene [(H3C)HC==C(CH3)2] and 2,3-dimethyl–2-butene [(H3C)2C=C(CH3)2] molecules. Absolute grand-total cross sections (TCSs) were measured for incident electron energies in the 0.5–300 eV range, using a linear electron-transmission technique. The experimental TCS energy dependences for the both targets appear to be very similar with respect to the shape. In each...
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The nonlinear effects of sound in a liquid with relaxation losses
PublikacjaThe nonlinear effects of sound in electrolyte with a chemical reaction are examined. The dynamic equations that govern non-wave modes in the field of intense sound are derived, and acoustic forces of vortex, entropy, and relaxation modes are determined in the cases of low-frequency sound and high-frequency sound. The difference in the nonlinear effects of sound in electrolyte and in a gas with excited vibrational degrees of molecules,...
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Measurement report: Spatial variations in ionic chemistry and water-stable isotopes in the snowpack on glaciers across Svalbard during the 2015–2016 snow accumulation season
PublikacjaThe Svalbard archipelago, located at the Arctic sea-ice edge between 74 and 81∘ N, is ∼60 % covered by glaciers. The region experiences rapid variations in atmospheric flow during the snow season (from late September to May) and can be affected by air advected from both lower and higher latitudes, which likely impact the chemical composition of snowfall. While long-term changes in Svalbard snow chemistry have been documented in...
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Stability and phase transition investigation of olanzapine polymorphs
PublikacjaWe use electrical embedded-fragment QM method with both DFT/ωB97XD/6-31G* and MP2/6-31G* to investigate the phase transformations of olanzapine. Gibbs free energy calculations predict that form I is always the most stable structure and form II is the least stable one, while form IV is more stable than form III below about 200 K but less stable above this temperature, implying a polymorphic phase transformation. This may account...
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Elemental and water-insoluble organic carbon in Svalbard snow: a synthesis of observations during 2007–2018
PublikacjaLight-absorbing carbonaceous aerosols emitted by biomass or fossil fuel combustion can contribute to amplifying Arctic climate warming by lowering the albedo of snow. The Svalbard archipelago, being near to Europe and Russia, is particularly affected by these pollutants, and improved knowledge of their distribution in snow is needed to assess their impact. Here we present and synthesize new data obtained on Svalbard between 2007...
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Room temperature depinning of the charge-density waves in quasi-two-dimensional 1T-TaS2 devices
PublikacjaWe report on the depinning of nearly commensurate charge-density waves in 1T-TaS2 thin films at room temperature. A combination of the differential current–voltage measurements with the low-frequency noise spectroscopy provides unambiguous means for detecting the depinning threshold field in quasi-2D materials. The depinning process in 1T-TaS2 is not accompanied by an observable abrupt increase in electric current—in striking contrast...
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Generation-recombination and 1/f noise in carbon nanotube networks
PublikacjaThe low-frequency noise is of special interest for carbon nanotubes devices, which are building blocks for a variety of sensors, including radio frequency and terahertz detectors. We studied noise in as-fabricated and aged carbon nanotube networks (CNNs) field-effect transistors. Contrary to the majority of previous publications, as-fabricated devices demonstrated the superposition of generation-recombination (GR) and 1/f noise...
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The description of non-linear interactions of wave and non-wave modes in a non-adiabatic plasma flow
PublikacjaThe method of derivation of non-linear equations for interacting modes is explained and applied to a plasma's flow affected by a magnetic field. It is based on the linear projecting of the total perturbation field into specific variations of variables in individual modes of a flow. The method may be applied in many examples of fluid flows with different mechanisms of non-adiabaticity. It is of special importance in complex flows...
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Electrochemistry from first-principles in the grand canonical ensemble
PublikacjaProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities
PublikacjaThe sum-over-state expressions are derived to calculate the second-order Herzberg–Teller (HT) effects in absorption and resonance Raman spectroscopies. These effects depend on the second derivatives of the transition dipole moment with respect to the vibrational coordinates. The method is applied to the molecule of 1,3-butadiene using density functional theory calculations. It is found that the second-order HT effects are significant...
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule
PublikacjaAbsolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The...
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Quantum security and theory of decoherence
PublikacjaWe sketch a relation between two crucial, yet independent, fields in quantum information research, viz. quantum decoherence and quantum cryptography. We investigate here how the standard cryptographic assumption of shielded laboratory, stating that data generated by a secure quantum device remain private unless explicitly published, is disturbed by the einselection mechanism of quantum Darwinism explaining the measurement process...
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Hybrid no-signaling-quantum correlations
PublikacjaFundamental investigations in non-locality have shown that while the no-signaling principle alone is not sufficient to single out the set of quantum non-local correlations, local quantum mechanics and no-signaling together exactly reproduce the set of quantum correlations in the two-party Bell scenario. Here, we introduce and study an intermediate hybrid no-signaling quantum set of non-local correlations that we term HNSQ in the...
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Nanomaterials for photothermal and photodynamic cancer therapy
PublikacjaIn recent years, the role of optically sensitive nanomaterials has become powerful moieties in therapeutic techniques and has become particularly emphasized. Currently, by the extraordinary development of nanomaterials in different fields of medicine, they have found new applications. Phototherapy modalities, such as photothermal therapy (PTT) by toxic heat generation and photodynamic therapy (PDT) by reactive oxygen species, are...
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Simple sufficient condition for subspace to be completely or genuinely entangled
PublikacjaWe introduce a simple sufficient criterion, which allows one to tell whether a subspace of a bipartite or multipartite Hilbert space is entangled. The main ingredient of our criterion is a bound on the minimal entanglement of a subspace in terms of entanglement of vectors spanning that subspace expressed for geometrical measures of entanglement. The criterion is applicable to both completely and genuinely entangled subspaces. We...
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Implementation of high-precision computation capabilities into the open-source dynamic simulation framework YADE
PublikacjaThis paper deals with the implementation of arbitrary precision calculations into the open-source discrete element framework YADE published under the GPL-2+ free software license. This new capability paves the way for the simulation framework to be used in many new fields such as quantum mechanics. The implementation details and associated gains in the accuracy of the results are discussed. Besides the "standard" double (64 bits)...
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PHOTON LUMINESCENCE STUDIES OF TETRAHYDROFURAN FOLLOWING TRIHYDROGEN CATIONS IMPACT IN THE 20–1000 EV ENERGY RANGE
PublikacjaPhoton emission arising during tetrahydrofuran (C4H8O, THF) fragmentation initiated by H3 + ion impact has been studied experimentally. Luminescence fragmentation spectra and the relative emission cross-sections of the excited fragments have been measured using collision-induced emission spectroscopy in the 20–1000 eV energy range. The main features in the spectra are the H Balmer series lines, whose intensities decrease with increasing...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublikacjaWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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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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Limits Theorems for Random Walks on Homeo(S1)
PublikacjaThe central limit theorem and law of the iterated logarithm for Markov chains corresponding to random walks on the space Homeo(S1) of circle homeomorphisms for centered Lipschitz functions and every starting point are proved.
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Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublikacjaWe present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments...
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Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublikacjaThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublikacjaDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Relations between magnetosonic perturbations as an indicator of a magnetosonic exciter and equilibrium parameters of a plasma
PublikacjaThe thermodynamic relations between perturbation of pressure and pertur- bation of mass density and between components of velocity which specify a magnetosonic wave are theoretically studied. A planar flow with the wave vec- tor forming a constant angle with the equilibrium magnetic field is investigated. The theory considers deviation from the adiabaticity of a flow due to some kind of heating–cooling function and thermal conduction...
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Formation of OH Radicals as Evidence of Intramolecular Hydrogen Migration in Cation-Induced Dissociation of Furan Molecules
PublikacjaWe present the experimental results on a hydrogen atom migration preceding fragmentation of the furan molecules induced by the H3+ and C+ impact. The excited OH(A2Σ+) radical has been detected among the furan decomposition products using collision-induced emission spectroscopy. However, the OH moiety is absent in the furan ring skeleton, so detecting the OH(A2Σ+→X2Π) luminescence indicates the intramolecular H atom relocation prior...
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Covalent conjugation of graphene oxide with methotrexate and its antitumor activity
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Single-wall carbon nanotubes based anticancer drug delivery system
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Iron filled single-wall carbon nanotubes – A novel ferromagnetic medium
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