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Catalog Publications
Year 2018
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Entropy Production Associated with Aggregation into Granules in a Subdiffusive Environment
PublicationWe study the entropy production that is associated with the growing or shrinking of a small granule in, for instance, a colloidal suspension or in an aggregating polymer chain. A granule will fluctuate in size when the energy of binding is comparable to k_{B}T, which is the “quantum” of Brownian energy. Especially for polymers, the conformational energy landscape is often rough and has been commonly modeled as being self-similar...
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Entangled Histories vs. the Two-State-Vector Formalism - Towards a Better Understanding of Quantum Temporal Correlations
PublicationThe Two-State-Vector formalism and the Entangled Histories formalism are attempts to betterunderstand quantum correlations in time. Both formalisms share some similarities, but they are notidentical, having subtle differences in their interpretation and manipulation of quantum temporalstructures. However, the main objective of this paper is to prove that, with appropriately definedscalar products, both formalisms can be...
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Electron-impact ionization cross section of formic acid
PublicationExperimental electron-impact ionization cross sections of one of the simplest carboxylic acids, formic acid, are presented. The molecular target was studied in two independent experimental setups applying different methods: the total ion collection and the electron–impact mass spectrometry methods. Experimental data were taken at incident electron energies ranging from ionization threshold [11.31 eV; J.C. Traeger, Int. J. Mass...
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublicationWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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Electronic structure and rovibrational predissociation of the 2^1Π state in KLi
PublicationAdiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational...
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Electron Scattering on X(CH3)4 Molecules: Applicability of Simple Additivity Rule and Role of Methylation
PublicationTo investigate influence of target methylation (substitution of a hydrogen atom by methyl group) on electron-collision processes we compare absolute total cross sections for XH4 and X(CH3)4 molecules, where X is Si and Ge, respectively. We also compare experimental TCSs energy dependencies with estimated data obtained using simple formula and TCSs for methyl group and those for SiH4 and GeH4. Electron-scattering TCSs for mentioned...
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Electron interactions with Bis(pentamethylcyclopentadienyl) titanium(IV) dichloride and difluoride
PublicationWe present a combined experimental and theoretical study of the interaction of electrons with Bis(pentamethylcyclopentadienyl)titanium(IV) dichloride (Cp∗2TiCl2) and difluoride (Cp∗2TiF2). We report the experimental measurements of partial cross sections for the dissociative electron attachment (DEA) and the electron ionization (EI) mass spectra of isolated molecules. Estimates of the absolute cross sections are done on the basis...
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Electron impact ionization and cationic fragmentation of the pyridazine molecules
PublicationElectron impact mass spectroscopy was used to investigate ionization and cationic fragmentation of the pyridazine (1,2 diazine), C4H4N2, molecules in the gas phase. The mass spectra were measured and the observed mass peaks assigned to the corresponding cations. The appearance energies of most of the cationic fragments were determined and the possible fragmentation processes are discussed. The total cross section for electron...
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Electron collisions with cyanoacetylene HC3N : Vibrational excitation and dissociative electron attachment
PublicationWe experimentally probe electron collisions with HC3N in the energy range from 0 to 10 eV with the focus on vibrational excitation and dissociative electron attachment. The vibrational excitation cross sections show a number of resonances which are mode specific: the two dominant π∗ resonances are visible in the excitation of all the vibrational modes; however, broad σ ∗ resonances are visible only in certain bond-stretching vibrational...
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Electron attachment to hexafluoropropylene oxide (HFPO)
PublicationWe probe the electron attachment in hexafluoropropylene oxide (HFPO), C3F6O, a gas widely used in plasma technologies. We determine the absolute electron attachment cross section using two completely different experimental approaches: (i) a crossed-beam experiment at single collision conditions (local pressures of 5 × 10−4 mbar) and (ii) a pulsed Townsend experiment at pressures of 20–100 mbar. In the latter method, the cross sections...
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Electrochemically Obtained TiO2/CuxOy Nanotube Arrays Presenting a Photocatalytic Response in Processes of Pollutants Degradation and Bacteria Inactivation in Aqueous Phase
PublicationTiO2/CuxOy nanotube (NT) arrays were synthesized using the anodization method in the presence of ethylene glycol and different parameters applied. The presence, morphology, and chemical character of the obtained structures was characterized using a variety of methods—SEM (scanning electron microscopy), XPS (X-ray photoelectron spectroscopy), XRD (X-ray crystallography), PL (photoluminescence), and EDX (energy-dispersive X-ray spectroscopy)....
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Electrical properties of Na2O-CaO-P2O5 glasses doped with SiO2 and Si3N4
PublicationSodium-calcium-phosphate glasses doped with SiO2 or Si3N4 having similar sodium ion concentrations were prepared by melt quenching. The conductivity was measured by impedance spectroscopy under nitrogen atmosphere in a wide frequency range (10 mHz–1 MHz) and wide temperature range (153–473 K). At 36.6 °C, DC conductivities of all glasses vary between 1.1 ∗ 10−12 and 8.9 ∗ 10−12 S cm−1 and have similar activation energies (between...
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Electric transport in organic system with planar DBP/F16ZnPc junction on the basis of direct current and small signal admittance spectra analysis
PublicationThe objective of this work was to determine electric transport in the organic device based on a planar junction of electron donor and electron acceptor materials, namely ITO/MoO3/DBP/F16ZnPc/BCP/Ag. The analysis reported herein was based on direct current-voltage measurements and small-signal admittance spectra in the dark and under illumination. Such analysis may provide information on potential barriers, parasitic resistances...
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Dynamics of Field Line Mappings in Magnetic Flux Tubes
PublicationWe study the topological constraints on the dynamics of magnetic field lines in flux tubes. Our approach is based on the application of the topological invariant: fixed point index. We consider periodic flux tubes and find various restrictions on the field lines that come from the sequence of fixed point indices of iterations. We also analyze the case of a tube with a cylindrical obstacle, deducing some special dynamical properties...
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Dynamics of a simplified HPT model in relation to 24h TSH profiles
PublicationWe propose a simplified mathematical model of the hypothalamus-pituitary-thyroid (HPT) axis in an endocrine system. The considered model is a modification of the model proposed by Mukhopadhyay and Bhattacharyya in [10]. Our system of delay differential equations reconstructs the HPT axis in relation to 24h profiles of human in physiological conditions. Homeostatic control of the thyroid-pituitary axis is considered by using...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublicationWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
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Determination of ionic conductivity in the Bi-Si-O and Pb-Si-O glasses
PublicationImpedance spectroscopy measurements in various gas atmospheres were carried out in order to explain the doubts about the type of carriers and the mechanism of electrical conductivity in Bi-Si-O and Pb-Si-O glasses. In bismuth silicate glass, a typical ionic conductivity with oxygen ions as charge carriers was observed. The level of electrical conductivity of the glass at 400 °C was 5 × 10−8 S·cm−1 , with the activation energy of...
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Design, Synthesis, and Enzymatic Evaluation of Novel ZnO Quantum Dot-Based Assay for Detection of Proteinase 3 Activity
PublicationHerein, the synthesis and application of functionalized quantum dot-based protease probes is described. Such probes are composed of nontoxic ZnO nanocrystals decorated by amino groups followed by linker and labeled peptide attachment. Spherical NH2-terminated ZnO quantum dots (QDs) with the average size ranging from 4 to 8 nm and strong emission centered at 530 nm were prepared using the sol−gel method. The fluorescence of ZnO...
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Dependence between Ionic Liquid Structure and Mechanism of Visible-Light-Induced Activity of TiO2 Obtained by Ionic-Liquid-Assisted Solvothermal Synthesis
PublicationBecause of the tremendous structural diversityof ionic liquids (ILs), simple transfer of observations performed for one IL used for IL-TiO2 preparation on different samples is not possible. Therefore, four ionic liquids, all containing distinct nitrogen-bearing organic cations (pyridinium, pyrrolidinium, ammonium, imidazolium), were used for the first time for the preparation of IL-TiO2 composites. The role of the individual IL...