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Search results for: phonon calculations
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Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublicationSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
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Monitoring the BTEX Volatiles during 3D Printing with Acrylonitrile Butadiene Styrene (ABS) Using Electronic Nose and Proton Transfer Reaction Mass Spectrometry
PublicationWe describe a concept study in which the changes of concentration of benzene, toluene, ethylbenzene, and xylene (BTEX) compounds and styrene within a 3D printer enclosure during printing with different acrylonitrile butadiene styrene (ABS) filaments were monitored in real-time using a proton transfer reaction mass spectrometer and an electronic nose. The quantitative data on the concentration of the BTEX compounds, in particular...
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Metoda obliczania skutków wdrożenia strategii zarządzania popytem na energię elektryczną (DSM/DSR) w systemach elektroenergetycznych
PublicationW niniejszej rozprawie poruszono zagadnienie strategii zarządzania popytem na energię elektryczną (DSM/DSR) i sposobów obliczania efektów ich wdrożenia. W związku z tym opisano oczekiwane efekty wdrożenia tych rozwiązań oraz ich zalety i wady. Zaprezentowano i przeanalizowano istniejące już metody obliczania skutków wdrożenia DSM/DSR. Zaproponowano nową metodę, która poprzez formę algorytmu uporządkowuje proces obliczania i oceny...
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Fine-tuning recA expression in Staphylococcus aureus for antimicrobial photoinactivation: importance of photo-induced DNA damage in the photoinactivation mechanism
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Simple synthesis route for fabrication of protective photo‐crosslinked poly(zwitterionic) membranes for application in non‐enzymatic glucose sensing
PublicationThis work focuses on the fabrication of non-enzymatic glucose sensing materials based on laser-formed Au nanoparticles embedded in Ti-textured substrates. Those materials possess good catalytic activity toward glucose oxidation in 0.1 × phosphate buffered saline as well as resistance to some interferants, such as ascorbic acid, urea, and glycine. The electrodes are further coated with three different polymers, that is, Nafion,...
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RuAl6—An Endohedral Aluminide Superconductor
PublicationSuperconductivity is reported in an endohedral aluminide compound, RuAl6, with Tc = 1.21 K. The normalized heat capacity jump at Tc, ΔC/γTc = 1.58, confirms bulk superconductivity. The Ginzburg–Landau parameter of κ = 9.5 shows that RuAl6 is a type-II superconductor. Electronic structure calculations for RuAl6 are explored in comparison to its structural analogue ReAl6 (Tc = 0.74 K). The stability of the phases is discussed in...
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Badanie dynamiki platform pływających morskich turbin wiatrowych z zastosowaniem metod numerycznej mechaniki płynów
PublicationPraca dotyczy badania ruchu platform pływających pod morskie turbiny wiatrowe. Przedstawiono w niej główne metody obliczeń i przedyskutowano ich zastosowanie. Na przykładzie koncepcji konstrukcji 3-kolumnowej platformy typu Spar przedstawiono metodykę wykonywania obliczeń z zastosowaniem programu AQWA opartego na metodzie dyfrakcyjnej, rozszerzonego o współczynniki wynikające z lepkości wyznaczone za pomocą obliczeń RANSE-CFD....
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EFFECTS OF DOPING ON STRUCTURE AND PHASE TRANSITION OF HIGH TEMPERATURE PROTON CONDUCTOR LaNb1-xMxO4-σ (M=As, Sb, V, Ta AND X=0,05 TO 0,3)
PublicationIn this work synthesis of lanthanum orthoniobate has been done. Doping by arsenic, antimony, vanadium or tantalum in 5% to 30% have been introduced. The relationship between doping type and percentage and structural properties of the material have been investigated.
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Modelling of the Heat Flux Density Distribution for Laser Beam Welding
PublicationGreat interest of the laser beam welding in industry is a new theoretical task, making planning the welding procedure specification and the quality control of welded joints easier. Estimating and calculating the dimensions of a weld pool and temperature distribution near weld mainly concern heat source modelling. In the presented work calculations of welding pool shape and thermal field for cylindrical-powered-normally model of...
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Influence of bush wear in water lubricated marine stern tube bearings with shaft misalignment
PublicationWater lubricated propeller shaft bearings are frequently employed on modern ships due to their advantages such as durability, simplicity and low price. Specific working conditions on ships cause shaft misalignment which often results in rapid wearing of bush and shaft. Shaft misalignment could be an effect of manufacturing or assembly faults but sometimes it appears due to hull or shaft deformation. The wearing process has influence...
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Photo-conversion of two epimers (20R and 20S) of pregna-5,7-diene-3β, 17α, 20-triol and their bioactivity in melanoma cells
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White light thermoplasmonic activated gold nanorod arrays enable the photo-thermal disinfection of medical tools from bacterial contamination
PublicationThe outspread of bacterial pathogens causing severe infections and spreading rapidly, especially among hospitalized patients, is worrying and represents a global public health issue. Current disinfection techniques are becoming insufficient to counteract the spread of these pathogens because they carry multiple antibiotic-resistance genes. For this reason, a constant need exists for new technological solutions that rely on physical...
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Defining the thermal conductivity of thermally heterogeneous hollow wall bricks used as elements for increasing the comfort of buildings
PublicationThe article presents numerical calculation analysis in the scope of determining thermal conductivity coefficientλeq[W/(m·K)] of thermally heterogeneous hollow bricks of thermally heterogeneous structure (a combinationof structural material with thermal insulation material). Numerical calculations were conducted by means ofprofessional software TRISCO-KOBRU 86, serving thermal circulation analysis in a 2D field in stationary approach.The...
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Development of Sulfamoylated 4‑(1-Phenyl‑1H‑1,2,3-triazol-4-yl)phenol Derivatives as Potent Steroid Sulfatase Inhibitors for Efficient Treatment of Breast Cancer
PublicationWe present here the advances achieved in the development of new sulfamoylated 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives as potent steroid sulfatase (STS) inhibitors for the treatment of breast cancer. Prompted by promising biological results and in silico analysis, the initial series of similar compounds were extended, appending a variety of m-substituents at the outer phenyl ring. The inhibition profiles of the newly...
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Analysis of Crash Computation on a Basis of the Pronciple of Linear Momentum and Kinetic Energy
PublicationThe article shows the calculation of a vehicle crash with a fixed pile, modelled by the finite element method. There were compared during the crash simulations changes in kinetic energy, as well as – changes in linear momentum and its derivative, with respect to time. Calculations were made in the HyperWorks CAE software environment. The obtained results show influence of various body parts and devices of the deceleration on...
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The methodology of design of axial clearances compensation unit in hydraulic satellite displacement machine and their experimental verification
PublicationA new methodology of calculating the dimensions of the axial clearance compensation unit in the hydraulic satellite displacement machine is described in this paper. The methods of shaping the compensation unit were also proposed and described. These methods were used to calculate the geometrical dimensions of the compensation field in an innovative prototype of a satellite hydraulic motor. This motor is characterized by the fact...
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Annihilation rates of low-energy positron scattering from simple diatomic molecules
PublicationWe discuss the calculations of Zeff coefficients for a series of diatomic molecules over the range of energies below the positronium formation. During the development of a general code for polyatomic, nonlinear molecules colliding with positrons, it was discovered that the earlier one, employed only for diatomic molecules, had an error. The error is corrected and the corrected results are presented here. We also discuss a way of...
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Structure redetermination, transport and thermal properties of the YNi3Al9 compound
PublicationSingle crystals of completely ordered variant of the YNi3Al9 compound were grown by self-flux method with excess of aluminum. The crystal structure of the title compound was redetermined from single crystal X-ray diffraction data. The structure adopts ErNi3Al9 type, space group R32, parameters of the unit cell a = 7.2838(2) Å, c = 27.4004(8) Å. The growth of relatively large single crystals of the YNi3Al9 compound, having completely...
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CFD analysis of fluid flow through the labyrinth seal
PublicationSteam and gas turbines are some of the fundamental means of power generation. The energy efficiency of the turbines, however, is not satisfactory. Ever since the start-up of the first turbine in the world, engineers have been striving for their increased efficiency. Multiple solutions to the problem of steam loss in an operating turbine are available. The use of seals is one of them. Empirical methods or numerical calculations...
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Impact of Climate Change on a Runoff Formation in Seaside Catchment Area on the Example of the Babica River Catchment
PublicationThe paper presents the impact of taking into account climate change in the perspective of 2050 on the results of hydrological calculations of characteristic flows in the hydrographically diverse seaside catchment area on the example of the Babica river catchment. A mathematical model of the Babica river catchment was made in the HEC-HMS program. The SCS method was used. The outflow from the basin was analysed for waters with...
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One-pot synthesis of core/shell Co@C spheres by catalytic carbonization of mixed plastics and their application in the photo-degradation of Congo red
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Striking influence of Fe2O3 on the “catalytic carbonization” of chlorinated poly(vinyl chloride) into carbon microspheres with high performance in the photo-degradation of Congo red
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Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
PublicationEffects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen...
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Fundamenty palowe, obliczenia z zastosowaniem zasad Eurokodu 7 i doświadczeń krajowych
PublicationPrzedstawiono zagadnienia obliczania fundamentów palowych w nawiązaniu do zaleceń Eurokodu 7. Zwrócono uwagę, że zgodnie z założeniami Eurokodu 7, projektant i inżynier ma swobodę w wyborze metod obliczeniowych.Przytoczono i zarekomendowano metody i propozycje miedzy innymi obliczania statycznego układów palowych, określania nośności pali, prognozowania osiadań fundamentów palowych oraz charakterystyk obciążenie-osiadanie pali...
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Metoda f-chart w zastosowaniu do projektu instalacji solarnej w budownictwie jednorodzinnym
PublicationW artykule przedstawiono algorytm obliczeń cieplnych związanych z konwersją promieniowania cieplnego oraz analizę efektów pracy instalacji solarnej przy użyciu metody korelacyjnej f-chart. Zaprezentowany algorytm obliczeń cieplnych oraz omówiona w artykule podstawowa odmiana metody f-chart zostały poparte przykładem obliczeniowym dla instalacji solarnej, która wykorzystywana jest do wspomagania układu przygotowania c.w. dla potrzeb...
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Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y) intermetallic cage compounds
PublicationPolycrystalline samples of four intermetallic compounds: MV2Al20 (M=Sc, Y, La, and Lu) were synthesized using an arc-melting technique. The crystal structures were analyzed by means of powder x-ray diffraction and Rietveld analysis, and the physical properties were studied by means of heat capacity, electrical resistivity, and magnetic susceptibility measurements down to 0.4 K. For ScV2Al20, LuV2Al20, and YV2Al20, superconductivity...
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Superconductivity in the intermetallic compound Zr5Al4
PublicationPolycrystalline Zr5Al4 was synthesized using the arc-melting method. Powder X-ray diffraction confirms the previously reported crystal structure of the Ti5Ga4-type P63/mcm with lattice parameters: a = 8.4312(6) A , and c = 5.7752(8) A . Electrical resistivity and low-temperature magnetic susceptibility measurements indicate that Zr5Al4 exhibits superconducting behavior below 2 K. The normalized heat capacity jump at Tc= 1.82 K...
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Correlation between the Reactivity and Spectroscopic Properties of N-Substituted Secondary Thioamides. New Intramolecular N• •H+• •N Binding Approach and Proton Complexes Based on Thioamide Ligation
PublicationFrom a comparison of chem. shifts and wavenumbers of several secondary thioamides and amides having monocationic substituents attached to thiocarbamoyl or carbamoyl groups by a polymethylene chain, new intramol. unconventional N···H+···N H bonding effects were discovered. It is argued that the CH2-N rotation is hindered and two +H···NHMe nonequiv. protons occur in a proton spectrum of hydrochloride RCH2C(S)NH(CH2)3NHMe-HCl...
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Determination of phenol biodegradation pathways in three psychrotolerant yeasts, Candida subhashii A011, Candida oregonensis B021 and Schizoblastosporion starkeyi-henricii L012, isolated from Rucianka peatland
PublicationIn this study, three psychrotolerant phenol-degrading yeast strains Candida subhashii (strain A011), Candida oregonenis (strain B021) and Schizoblastosporion starkeyi-henricii (strain L012) isolated from Rucianka peatland were examined to determine which alternative metabolic pathway for phenol biodegradation is used by these microorganisms. All yeast strains were cultivated in minimal salt medium supplemented with phenol at 500,...
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A competition between two- and three-body dissociation channels in photo-double-ionization of tetrahydro-2H-pyran and 3,4-dihydro-2H-pyran molecules
PublicationVarious molecules possess structures consisting of the heterocyclic rings containing oxygen atoms. These substances often play a significant role in many different fields of chemistry, medicine, and biology. Due to a specific atomic composition and bond arrangement, many of these molecules retain unique electronic properties, which may be probed by diverse spectroscopic techniques, including those utilizing synchrotron radiation....
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Equivalent temperature for design of asphalt pavements in Poland
PublicationThe paper presents application of equivalent temperature for design of asphalt pavements. The calculation methods of equivalent temperature: the Shell method, the French method, the methods that use the AASHTO and the Asphalt Institute fatigue criteria were presented. The results of calculations of equivalent temperature for Polish climatic conditions were presented and discussed. It was shown that different asphalt pavement design...
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Alternative Approach to Convolution Term of Viscoelasticity in Equations of Unsteady Pipe Flow
PublicationIn the paper the selected aspects concerning description of viscoelastic behavior of pipe walls during unsteady flow are analyzed. The alternative convolution expression of the viscoelastic term is presented and compared with the corresponding term referring to unsteady friction. Both approaches indicate similarities in the forms of impulse response functions and the parameter properties. The flow memory was introduced into convolution...
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ThreSpect – A Program for the Determination of the Appearance Energies of Neutral and Ionized Species
PublicationCollisions of photons and charged particles with molecules lead to their excitation, ionization, and dissociation into neutral and ionized fragments. Accurately determining thresholds of the formation of particular products plays a vital role in analyzing processes occurring during these interactions. Therefore, we present a computer program, “ThreSpect,” that allows calculating threshold energies of various species generated in...
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Design and investigations of a micro-turbine flow part
Publication-generative micro-power plant with the HFE7100 as a working medium was designed and built for experimental investigations. The heat output of the plant was assumed equal to 20 kW, while the electric output amounted to about 3kW.In the paper a multi-stage micro-turbine with partial admission of all the stages is described in detail and the results of the particular experimental investigations and numerical calculations are shown,...
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Design and material selection for a patient transport device in field hospitals
PublicationACKGROUND: A major cause of patient and hospital worker injuries occurs transferring patients between two planes. The main aim of this paper was to propose a design of patient’s lift and transfer apparatus for use in field hospitals. The assumption was to design lightweight, durable and ergonomic device using innovative material. The authors concentrated on partial elimination of manual lifting in order to device could work both...
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The importance of anchoring ligands of binuclear sensitizers on electron transfer processes and photovoltaic action in dye-sensitized solar cells
PublicationThe relatively low photon-to-current conversion efficiency of dye-sensitized solar cells is their major drawback limiting widespread application. Light harvesting, followed by a series of electron transfer processes, is the critical step in photocurrent generation. An in-depth understanding and fine optimization of those processes are crucial to enhance cell performance. In this work, we synthesize two new bi-ruthenium sensitizers...
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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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Research on the Use of Mobile Devices and Headphones on Pedestrian Crossings—Pilot Case Study from Slovakia
PublicationThe topic of the use of mobile devices and headphones on pedestrian crossings is much less explored in comparison to the use of the mobile phone while driving. Recent years have seen many discussions on this issue, especially in foreign countries. The Slovak Republic, however, has not been giving it enough attention (and it is not mentioned in the National Road Safety Plan for the Slovak Republic from 2011 to 2020). This paper...
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Impact of Temperature and Nanoparticle Concentration on Turbulent Forced Convective Heat Transfer of Nanofluids
PublicationTheoretical analysis of the influence of nanoparticles and temperature on the average Nusselt (Nu) number and the average heat transfer coefficient (HTC) during the turbulent flow of nanofluid in a horizontal, round tube was carried out. The Nu number is a function of the Reynolds (Re) number and the Prandtl (Pr) number, which in turn are functions of the thermophysical properties of the liquid and the flow conditions. On the other...
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A SEARCH OF AN INDUCER GEOMETRY THAT IS BENEFICIAL FOR LIFTING PARAMETERS OF A LIFTED OBJECT OF A SELECTED SHAPE
PublicationThe literature describes acoustic levitation phenomena with the utilization of air squeeze film between the vibrating inducer and the lifted object. The objective of the study is to determine the shape of the inducer with vibration characteristics that would allow the levitation of an object of the assumed geometry. In this paper, the influence of the dimension ratio of the inducer on the frequency of the first mode of vibration...
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Novel analytical approach for real-time monitoring of volatile Maillard reaction products emitted from the sugar-amino acid model system using proton transfer reaction mass spectrometry
PublicationIn the presented research, volatile Maillard reaction products formation in the two sugar-amino acid model systems, namely glucoselysine and ribose-lysine model systems were investigated using proton transfer reaction mass spectrometry. Obtained data were supported by the reference method, i.e., UV/Vis spectrometry. A number of volatile organic compounds were selected based on the correlation of the effect of Maillard reaction...
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Gold nanoparticles for cancer radiotherapy: a review
PublicationRadiotherapy is currently used in around 50% of cancer treatments and relies on the deposition of energy directly into tumour tissue. Although it is generally effective, some of the deposited energy can adversely affect healthy tissue outside the tumour volume, especially in the case of photon radiation (gamma and X-rays). Improved radiotherapy outcomes can be achieved by employing ion beams due to the characteristic energy deposition...
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Determination of the theoretical and actual working volume of a hydraulic motor
PublicationA new methodology of determination of the theoretical and actual working volume of a hydraulic motor based on the characteristics of the delivered flow rate into hydraulic motor vs. the rotational speed at a constant pressure drop in the working chambers is described in this paper. A new method of describing the delivered flow rate into a motor per one shaft revolution as a nonlinear function of the pressure drop in the motor working...
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Analiza przepływu gazu w kanałowych reduktorach ciśnienia podczas zwarć łukowych w rozdzielnicach SN
PublicationW artykule przedstawiono metodę obliczania ciśnienia i temperatury gazów podczas zwarcia łukowego wewnątrz przedziału wyłącznika rozdzielnicy średniego napięcia z wykorzystaniem modelu termodynamicznego procesów towarzyszących zwarciom łukowym wewnątrz rozdzielnic z izolacją powietrzną. Następnie, w oparciu o mechanikę płynów lepkich, przedstawiono metodę obliczania rozkładu prędkości i ciśnienia gazu w kanałowych reduktorach ciśnienia...
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Mechanical Strength of MV Ship-switchgear During Fault Arc
PublicationIn the paper the analysis of pressure stressed in enclosure during fault arc inside switchgear is pre-sented as well. There is introduced the method based on determining stresses which are sum of tensile stresses (membrane) and deflection stresses. For tensile stresses nalysis the energy method, for unrestrainedly supported rectangular plate, was used. In the further part of the paper, the calculations and measurements results...
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Charge Transport in High-Entropy Oxides
PublicationThis work presents the results of research on the transport properties of the high-entropy BaZr1/8Hf1/8Sn1/8Ti1/8Y1/8In1/8Sm1/8Yb1/8O3–x perovskite oxide with special focus on proton transport. The presented study is part of broader work in which we focus on multiple different chemical compositions with the cation number varying from 5 up to 12 (in B-sublattice). The presence of proton defects is analyzed with thermogravimetry,...
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Superconductivity in CaBi2
PublicationSuperconductivity is observed with critical temperature Tc = 2.0 K in self-flux-grown single crystals of CaBi2. This material adopts the ZrSi2 structure type with lattice parameters a = 4.696(1) Å, b = 17.081(2) Å and c = 4.611(1) Å. The crystals of CaBi2 were studied by means of magnetic susceptibility, specific heat and electrical resistivity measurements. The heat capacity jump at Tc is DC/gTc = 1.41, confirming bulk superconductivity;...
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both 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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Surface properties and photocatalytic activity of KTaO3, CdS, MoS2 semiconductors and their binary and ternary semiconductor composites
PublicationSingle semiconductors such as KTaO3, CdS MoS2 or their precursor solutions were combined to form novel binary and ternary semiconductor nanocomposites by the calcination or by the hydro/solvothermal mixed solutions methods, respectively. The aim of this work was to study the influence of preparation method as well as type and amount of the composite components on the surface properties and photocatalytic activity of the new semiconducting...