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Year 2020
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Recent total cross section measurements in electron scattering from molecules
PublicationThe grand-total cross sections (TCSs) for electron scattering from a range of molecules, measured over the period 2009-2019 in various laboratories, with the use of different electron transmission systems, are reviewed. Where necessary, the presented TCS data are also compared to earlier results. Collection of investigated molecular targets (biomolecules, biofuels, molecules of technological application,hydrocarbons) reflects their...
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Role of methylation in electron scattering on X(CH3)4 (X = C, Si, Ge) molecules
PublicationTotal cross sections (TCS) for low-energy electron scattering from X(CH3)4 (where X = C, Si, Ge) molecules have been measured using linear transmission method. Present results and those obtained previously for XH4 molecules were used to determine how methylation of the target is reflected in TCS energy dependence.
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Role of methylation in electron scattering on X(CH3)4 (X= C, Si, Ge) molecules (2)
PublicationTo investigate how replacement of H atom with methyl group (CH3) – in tetrahedral compounds of carbon, silicon and germanium – affects electron scattering process, total cross sections (TCS) for electron scattering from C(CH3)4, Si(CH3)4 and Ge(CH3)4 molecules have been compared with data for CH4, SiH4 and GeH4 molecules. All examined data have been obtained with the same experimental setup. The shape of all discussed TCS energy...
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Role of surface recombination in perovskite solar cells at the interface of HTL/CH3NH3PbI3
PublicationIn order to achieve the highest performance of organometal trihalide perovskite solar cells, it is required to recognize the dominant mechanisms which play a key role in a perovskite material. In the following studies, we have focused on the interfacial recombination between the hole transporting layer (HTL) and the perovskite CH3NH3PbI3 in solar cell devices with p–i–n architecture. It has been shown that Cu:NiOx : used as HTL...
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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
PublicationWe 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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Simulations of hydro-fracking in rock mass at meso-scale using fully coupled DEM/CFD approach
PublicationThe 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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Synthesis and hydrogen evolving catalysis of a panchromatic photochemical molecular device
PublicationA dinuclear hydrogen evolution photocatalyst [(tbbpy)2Os(tpphz)PtI2](PF6)2 (tbbpy = 4,4′-tert-butyl-2,2′-bipyridine; tpphz = tetrapyrido[3,2-a:2′,3′-c:2′′,3′′-h:2′′′,3′′′-j]phenazine) is synthesized in order to make use of the broader range of visible light absorption mitigated by the osmium center. In a first step, the activity of the complex for hydrogen evolution is investigated by evaluating the role of different electron donors...
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The Quantum Efficiency Roll-Off Effect in Near-Infrared Organic Electroluminescent Devices with Iridium Complexes Emitters
PublicationThe electroluminescence quantum efficiency roll-off in iridium(III)-based complexes, namely Ir(iqbt)2(dpm) and Ir(iqbt)3(iqbt=1 (benzo[b]thiophen-2-yl)-isoquinolinate, dpm=2,2,6,6-tetramethyl-3,5-heptanedionate) utilized as near-infrared emitters in organic light emitting diodes with remarkable external quantum efficiencies, up to circa 3%, 1.5% and 1%, are measured and analyzed. With a 5–6 weight % of emitters embedded...
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Theoretical and experimental study on scattering of low-energy electrons by dimethyl and diethyl ethers
PublicationWe report a joint theoretical and experimental investigation on low-energy electron scattering by dimethyl and diethyl ethers. The experimental elastic differential cross sections were measured at impact energies from 1 eV up to 30 eV and scattering angle range of 10◦ to 130◦. Theoretical elastic differential, integral and momentum-transfer cross sections are calculated at impact energies up to 30 eV, employing the Schwinger multichannel...
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Total cross section measurements for electron scattering from tin(IV) chloride (SnCl4)
PublicationTotal cross section for electron scattering from SnCl4 molecules has been measured for energies from 0.6 to 300 eV. Obtained results have been compared with total cross sections for electron scattering from other tetrachloride molecules: XCl4 where X=C, Si, Ge.
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Understanding the formation of metastable furan dication in collisions with ions
PublicationThis work relies on complementary theoretical and experimental studies of the processes induced by ion-furan collisions. Results of the Molecular Dynamics simulations and exploration of the energy profiles combined with coincidence mass spectrometry provide complete picture of the fragmentation of furan dication.
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Unifying Aspects of Generalized Calculus
PublicationNon-Newtonian calculus naturally unifies various ideas that have occurred over the years in the field of generalized thermostatistics, or in the borderland between classical and quantum information theory. The formalism, being very general, is as simple as the calculus we know from undergraduate courses of mathematics. Its theoretical potential is huge, and yet it remains unknown or unappreciated.
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Vacuum ultraviolet photoionization and ionic fragmentation of the isoxazole molecules
PublicationThe photofragmentation of the isoxazole molecules producing ionized atomic and molecular fragments was investigated in the photon energy range of 9e32 eV, using synchrotron radiation excitation combined with ion time-of-flight spectrometry. Twenty-one well resolved cations were identified in the mass spectra of the isoxazole, and their appearance energies were determined. The yield curves of these cations were obtained in the photon...
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VUV photofragmentation of the six-membered heterocyclic molecules containing oxygen
PublicationCancer is a significant public health concern worldwide, which results in millions of deaths each year. The standard cure routine for cancer is surgery, and nowadays, radiotherapy or a hadrontherapy. Depending on the type of cancer, patients may undergo additional treatment, including targeted therapy. A combination of radio- or hadron-therapy with proper drug treatment can inhibit the proliferation of cancer cells and thus can...
Year 2019
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A correlation between electron-hole pair radii and magnetomodulation of exciplex fluorescence in electron donor-electron acceptor organic systems
PublicationElectric field dependencies of electromodulated photoluminescence and magnitudes of the magnetic-field effect on photoluminescence havebeen measured in vacuum-evaporated films of m-MTDATA [4,4',4"-tris(N-(3-methylphenyl)-N-phenylamino)triphenylamine]:bathophe-nanthroline, m-MTDATA:BCP (bathocuproine), as well as 4,4',4"-tris[2-naphthyl(phenyl)amino]triphenylamine:BCP. The Sano-Tachiya-Noolandi-Hong extension of standard Onsager...
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Application of two-dimensional intensity maps in high-accuracy polarimetry
PublicationWe propose the analysis of 2D intensity contour maps which is based on the optical transmission function for the polarizer-specimen-analyzer system. A small modification of the high-accuracy universal polarimeter (HAUP) technique was used to measure the intensity maps (HAUP maps) and determine the phase retardation, linear dichroism (LD) parameters, and multiple light reflection contribution in uniaxial crystals. We have performed...
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Calculation of Vibrational Resonance Raman Spectra of Molecules Using Quantum Chemistry Methods
PublicationThe understanding and interpretation of experimental resonance Raman (RR) spectra can strongly benefit from theoretical simulations. These can be achieved by combining quantum chemistry (QC) methods to calculate the electronic and vibrational molecular properties, together with appropriate models and approximations to compute the Raman intensities. This chapter presents the main and most commonly employed approaches to calculate...
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Charge density wave and large nonsaturating magnetoresistance in YNiC2 and LuNiC2
PublicationWe report a study of physical properties of two quasi-low-dimensional metals YNiC2 and LuNiC2 including the investigation of transport, magnetotransport, galvanomagnetic, and specific heat properties. In YNiC2 we reveal two subsequent transitions associated with the formation of weakly coupled charge density wave at TCDW=318K and its locking in with the lattice at T1=275K. These characteristic temperatures follow the previously...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublicationThe 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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Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration Dirac-Hartree-Fock approximation
PublicationThe multiconfiguration Dirac-Hartree-Fock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)-odd electron-nucleon tensor-pseudotensor and pseudoscalar-scalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...
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Cross sections for electron collision with pyridine [C5H5N] molecule
PublicationThe absolute grand -total cross section (TCS) for electron scattering from pyridine, C5H5N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric-dipole moment; the cross section generally decreases with rising energy, except for the 3–20 eV range, where a broad enhancement peaked near...
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Crossover from charge density wave stabilized antiferromagnetism to superconductivity in Nd1−xLaxNiC2 compounds
PublicationThe path from the charge density wave antiferromagnet NdNiC2 to the noncentrosymmetric superconductor LaNiC2 is studied by gradual replacement of Nd by La ions. The evolution of physical properties is explored by structural, magnetic, transport, magnetoresistance, and specific heat measurements. With the substitution of La for Nd, the Peierls temperature is gradually suppressed, which falls within the BCS mean-field relation for...
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Dissociative ionization dynamics of dielectric gas C3F7CN
PublicationFluoronitrile C3F7CN is a promising candidate for the replacement of SF6 dielectric gas in high-voltage insulation. We present a combined experimental and theoretical study on its ionization dynamics probed in the 0-100 eV energy range. We exploited the total ion collection technique to determine the absolute ionization cross section, mass spectrometry to determine the fragment branching ratios and ab initio nonadiabatic molecular...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublicationThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Elastic scattering of electrons from chloroform
PublicationWe present experimental and theoretical cross sections for elastic electron scattering from CHCl3. This is an important target because of its relevance to environmental chemistry and the plasma etching industry as a source of chlorine radicals. The experimental results were obtained at incident electron energies ranging from 0.5 to 800 eV in the 10deg-130deg scattering angle range. Theoretically, the scattering cross sections in...
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Electrical properties of organic and perovskite systems used in solar cells
PublicationNowadays, a great progress in the areas of molecular and hybrid photovoltaics is observed. The devices based on organic and perovskite materials are getting attention mostly due to their low cost production process. However, their efficiency and stability are still lower than for inorganic materials which make them less popular. Therefore, a detailed understanding of the device physics is fundamental for organic and perovskite...
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Electron collisions with X(CH3)4 molecules (X = C, Si, Ge)
PublicationAbsolute grand-total cross sections (TCSs) for electron scattering from tetramethylmethane [C(CH3)4], tetramethylsilane [Si(CH3)4], and tetramethylgermane [Ge(CH3)4] molecules have been measured at electron-impact energies extending from around 0.5 to 300 eV in the linear electron-transmission experiment. The measured TCS energy dependences show very pronounced broad enhancement, peaking near 5.5 eV for Si(CH3)4 and Ge(CH3)4 molecules...
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Electron energy-loss spectroscopy of excited states of the diazine molecules: Pyridazine
PublicationExcitation of the valence electronic states of the pyridazine molecules in the gas phase have been studied using the technique of electron energy-loss spectroscopy. Varying the electron scattering conditions, the residual electron energy and scattering angle, enabled the optically-allowed and -forbidden excitations to be differentiated. The measured energy-loss spectra enabled the vertical excitation energies of the observed states...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublicationAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Entanglement of genuinely entangled subspaces and states: Exact, approximate, and numerical results
PublicationGenuinely entangled subspaces (GESs) are those subspaces of multipartite Hilbert spaces that consist only of genuinely multiparty entangled pure states. They are natural generalizations of the well-known notion of completely entangled subspaces, which by definition are void of fully product vectors. Entangled subspaces are an important tool of quantum information theory as they directly lead to constructions of entangled states,...
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Excitation of Non-Wave Modes by Sound of Arbitrary Frequency in a Chemically Reacting Gas
PublicationThe nonlinear phenomena in the field of high intensity sound propagating in a gas with a chemical reaction, are considered. A chemical reaction of A → B type is followed by dispersion and attenuation of sound which may be atypical during irreversible thermodynamic processes under some conditions. The first and second order derivatives of heat produced in the chemical reaction evaluated at the equilibrium temperature, density and...
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublicationTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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Experimental determination of H2 mass stopping powers for low-energy electrons
PublicationWe present experimental mass stopping powers of electrons in gaseous H2 obtained with an electron time- of-flight spectrometer, for the incident electron energy range of 11 to 25 eV. In our procedure, the average energy loss is derived from conversion of the measured electron time-of-flight spectra into equivalent electron energy-loss spectra. Our present results are compared with the only available experimental measurement and...
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Fabrication and Structural Properties of LaNb 1‐x As x O 4 Ceramics
PublicationLanthanum niobate substituted with arsenic was synthesized by three methods: solid state reaction from binary oxides and two different methods combining co-precipitation and solidstate reaction. In the first of the combined methods LaNb1- xAsxO4 was synthesized from LaAsO4, obtained from coprecipitation method, and lanthanum and niobium oxides. In the second LaNbO4 was first synthesized from binary oxides and then mixed with LaAsO4...
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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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Impact of Boundary Conditions on Acoustic Excitation of EntropyPerturbations in a Bounded Volume of Newtonian Gas
PublicationExcitation of the entropy mode in the field of intense sound, that is, acoustic heating, is theoreticallyconsidered in this work. The dynamic equation for an excess density which specifies the entropy mode,has been obtained by means of the method of projections. It takes the form of the diffusion equation withan acoustic driving force which is quadratically nonlinear in the leading order. The diffusion coefficient isproportional...
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Influence of orientational disorder on the optical absorption properties in hybrid metal‐halide perovskite CH3NH3PbI3. A combined DFT/TD‐DFT and experimental study.
PublicationAn experimental and theoretical investigation is reported to analyze the relation between the structural and absorption properties of CH3NH3PbI3 in the tetragonal phase. More than 3000 geometry optimizations were performed in order to reveal the structural disorder and to identify structures with the lowest energies. The electronic structure calculations provide an averaged band gap of 1.674 eV, which is in excellent agreement...
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Low energy elastic scattering of electrons from hexafluoropropene (C3F6)
PublicationWe present cross sections from a joint experimental and theoretical study on elastic electron scattering from hexafluoropropene (C3F6) in the gas phase. The experimental results, using low energy electron spectroscopy, were obtained at incident electron energies of 0.5, 1, 1.5, 2, 3, 4, 5, 6, 10, 12, 15 and 20 eV, for scattering angles ranging from 10°to 130°. The theoretical method used in the computation of the integral, momentum...
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Low to intermediate energy elastic electron scattering from dichloromethane (CH2Cl2)
PublicationWe report a theoretical-experimental investigation of electron scattering by dichloromethane (CH2Cl2) in the low- and intermediate energy ranges. Experimental elastic differential cross sections (DCS), in the incident electron energy range of 0.5-800 eV and scattering angle range of 10°–130°, were measured using a crossed beam relative flow technique. Integral and momentum- transfer cross sections were determined from the experimental...
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Low-energy positron scattering from gas-phase benzene
PublicationIn this paper we are presenting calculations of the elastic cross section of positrons with gas-phase benzene for the energy range from 0.25 eV to 9.0 eV. The calculations are done with the molecular R-matrix method for positron-scattering from poly-atomic molecules using a scaling factor to scale the electron-positron interaction. The scaling factor influences the position of the poles of the R-matrix. We adjust the scaling factor...
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MAGNETOACOUSTIC HEATING AND STREAMING IN A PLASMA WITH FINITE ELECTRICAL CONDUCTIVITY
PublicationNonlinear effects of planar and quasi-planar magnetosound perturbations are discussed. Plasma is assumed to be an ideal gas with a finite electrical conductivity permeated by a magnetic filed orthogonal to the trajectories of gas particles. the excitation of non-wave modes in the filed of intense magnetoacoustic perturbations, i.e., magnetoaciustic heating and streaming, is discussed. The analysis includes a derivation if instantaneous...
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Nonlinear Interaction of Modes in a Planar Flow of a Gas with Viscous and Thermal Attenuation
PublicationThe nonlinear interaction of wave and non-wave modes in a gas planar flow are considered. Attention is mainly paid to the case when one sound mode is dominant and excites the counter-propagating sound mode and the entropy mode. The modes are determined by links between perturbations of pressure, density, and fluid velocity. This definition follows from the linear conservation equations in the differential form and thermodynamic...
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Numerical modeling of exciton impact in two crystalographic phases of the organo-lead halide perovskite (CH3NH3PbI3) solar cell
PublicationTo improve the power conversion efficiency of solar cells based on organo–lead halide perovskites, a detailed understanding of the device physics is fundamental. Here, a computational analysis of excitons impact is reported for these types of photocell. Numerical calculations based on the model, which take into account electronic charge carriers (electrons and holes), excitons and ions, have been carried out. The role of excitons...
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Optical activity and electro-optic effect of l-arginine doped KDP single crystals
PublicationWe have used the modified polarimetric methods to study optical activity (OA) in the potassium dihydrogenphosphate (KDP) crystals doped with 0.7, 1.4 and 3.8 wt% L-arginine (L-arg) amino acid. Crystals were grown by the temperature reduction method. Small changes of the absolute eigen waves ellipticity and OA values in doped crystals were noted. We have experimentally determined the signs of OA in the [1 00] and [01 0] directions...
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Photovoltaic effect in the single-junction DBP/PTCBI organic system under low intensity of monochromatic light
PublicationPhotoelectric properties of the planar ITO/MoO3/DBP/PTCBI/BCP/Ag system were characterized on the basis of short-circuit current, open-circuit voltage and absorption spectra, and current-voltage measurements in the dark and under monochromatic illumination of low intensity. Photovoltaic performance of the system was compared with the performance of ideal semiconductor and excitonic cells of chosen bandgaps. Such analysis shows,...
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Propagation of initially sawtooth periodic and impulsive signals in a quasi-isentropic magnetic gas
PublicationThe characteristics of propagation of sawtooth periodic and impulsive signals at a transducer are analytically studied in this work. A plasma under consideration is motionless and uniform at equilibrium, and its perturbations are described by a system of ideal magnetohydrodynamic equations. Some generic heating/cooling function, which in turn depends on equilibrium thermodynamic parameters, may destroy adiabaticity of a flow and...
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Relativistic two-dimensional hydrogen-like atom in a weak magnetic field
PublicationA two-dimensional (2D) hydrogen-like atom with a relativistic Dirac electron, placed in a weak, static, uniform magnetic field perpendicular to the atomic plane, is considered. Closed forms of the first- and second-order Zeeman corrections to energy levels are calculated analytically, within the framework of the Rayleigh–Schrödinger perturbation theory, for an arbitrary electronic bound state. The second-order calculations are...
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Statistical properties of a modified standard map in quantum and classical regimes
PublicationWe present a model—a modified standard map. This model has interesting properties that allow quantum–classical correspondences to be studied. For some range of parameters in the classical phase space of this model, there exist large accelerator modes. We can create a family of maps that have large accelerator modes.
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Structure, luminescent properties and FDTD simulation of TeO2-BaO-Bi2O3-Ag:Ln3+ glass-ceramics system
PublicationTeO2-BaO-Bi2O3-Ag glass systems (TBB) co-doped with terbium and europium ions have been successfully synthesized through conventional melt-quenching technique. Heat treatment procedure at 350 °C has been conducted in order to synthesize silver nanoparticles embedded in TBB glass matrix. Structural measurements involved XRD studies that revealed no crystallization of glass structure after heat treatment at elevated temperatures....
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Swapping Space for Time: An Alternative to Time-Domain Interferometry
PublicationYoung's double-slit experiment [1] requires two waves produced simultaneously at two different points in space. In quantum mechanics the waves correspond to a single quantum object, even as complex as a big molecule. An interference is present as long as one cannot tell for sure which slit is chosen by the object. The more we know about the path, the worse the interference. In the paper we show that quantum mechanics allows for...