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Solvation phenomena in ternary system tetramethylurea-methylacetamide-water: Insights from volumetric, compressibility and FTIR analysis
PublicationThe properties of the ternary systems N,N,N’,N’-tetramethylurea - N-methylacetamide - water were investigated using Fourier-transform infrared spectroscopy (FTIR), volumetric and compression measurements. Densities and sound velocities were determined in order to obtain the apparent molar volumes (VΦ) and apparent molar isentropic compressions (ΚS,Φ). These values were then extrapolated to infinite dilution. Additionally, interaction parameters...
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A Computational Analysis of the Proton Affinity and the Hydration of TEMPO and Its Piperidine Analogs
PublicationThe study investigated the impact of protonation and hydration on the geometry of nitroxide radicals using B3LYP and M06-2X methods. Results indicated that TEMPO exhibited the highest proton affinity in comparison to TEMPOL and TEMPONE. Two pathways contribute to hydrated protonated molecules. TEMPO shows lower first enthalpies of hydration (ΔH1-M), indicating stronger H-bonding interactions, while TEMPONE shows higher values,...
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Unlocking the electrochemical performance of glassy carbon electrodes by surface engineered, sustainable chitosan membranes
PublicationChitosan coatings, derived from crustacean shell waste, possess inherent biocompatibility and biodegradability, rendering them suitable for various biomedical and environmental applications, including electrochemical biosensing. Its amine and hydroxyl functional groups offer abundant sites for chemical modifications to boost the charge transfer kinetics and provide excellent adhesion, enabling the construction of robust electrode-coating...
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Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublicationEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
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The Mediation Function of Job Satisfaction's between Organizational Culture Dimensions and Knowledge Sharing
PublicationIt is commonly acknowledged that organizational culture is a valuable element of intellectual capital and as a hidden source of competitive advantage can considerably affect the achieving of strategic business goals. The axiological dimension of organizational culture is mostly identified with a set of shared assumptions and values, while work practices mainly define its behavioral dimension. Both these dimensions influence, among...
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Eu2Mg3Bi4: Competing Magnetic Orders on a Buckled Honeycomb Lattice
PublicationThe honeycomb lattice and its derived variants provide information on modeling and designing quantum magnets. A novel magnetic material, Eu2Mg3Bi4, which stabilizes in a previously unknown buckled honeycomb lattice, was discovered by high-pressure and high-temperature methods. We report here on the synthesis exploration of pure single crystals, structural determination of the buckled honeycomb lattice of europium moments, and experimental observation...
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Influence of Surface-Modified Montmorillonite Clays on the Properties of Elastomeric Thin Layer Nanocomposites
PublicationIn recent years, polyurethane nanocomposites have attracted more attention due to the massive demand for materials with increasingly exceptional mechanical, optical, electrical, and thermal properties. As nanofillers have a high surface area, the interaction between the nanofiller and the polymer matrix is an essential issue for these materials. The main aim of this study is to validate the impact of the montmorillonite nanofiller...
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Tailoring Diffusional Fields in Zwitterion/Dopamine Copolymer Electropolymerized at Carbon Nanowalls for Sensitive Recognition of Neurotransmitters
PublicationThe importance of neurotransmitter sensing in the diagnosis and treatment of many psychological illnesses and neurodegenerative diseases is non-negotiable. For electrochemical sensors to become widespread and accurate, a long journey must be undertaken for each device, from understanding the materials at the molecular level to real applications in biological fluids. We report a modification of diamondized boron-doped carbon nanowalls...
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Effect of Aromatic System Expansion on Crystal Structures of 1,2,5-Thia- and 1,2,5-Selenadiazoles and Their Quaternary Salts: Synthesis, Structure, and Spectroscopic Properties
PublicationRational manipulation of secondary bonding interactions is a crucial factor in the construction of new chalcogenadiazole-based materials. This article reports detailed experimental studies on phenanthro[9,10-c][1,2,5]chalcogenadiazolium and 2,1,3-benzochalcogenadiazolium salts and their precursors. The compounds were synthesized, characterized employing NMR and UV-Vis spectroscopy. TD-DFT calculations were also performed. The influence...
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The particle method for simulation of self-organization phenomena
PublicationThe aim of the work was to design, implement, and use, in a number of experiments, an abstract software environment (an artificial world)suitable for modelling systems consisting of many moving and interactingobjects distributed in space. The environment, named DigiHive, is directed towards modeling of complex systems manifested by processes of self-organization, self-reproduction and self modifications. The environment is mainly...
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Jahn-Teller and related conical intersections in the benzene radical cation and the monofluoro derivate
PublicationThe multi-state multi-mode vibronic interactions in the benzene radical cation and its monofluoro derivative have been investigated theoretically, based on high-level electronic structure calculations for the system parameters and a quantum treatment of the nuclear motion. The available experimental data are well reproduced. The interplay of different vibronic coupling mechanisms is pointed out leading to multiple nonadiabatic...
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Characteristic of Morpholinium Ionic Liquids as Gas Chromatography Stationary Phases with McReynolds Constants and Activity Coefficients at Infinite Dilution
PublicationIn this work, four ionic liquids based on N-alkyl-N-methylmorpholinium cation ([Mor1,R] where R= 2, 4, 8, 10) and bis(trifluoromethanesulfonyl)imide anion [TFSI] were synthesized. Using gas-liquid chromatography a number of parameters describing the sorption properties of the investigated ionic liquids were determined. The values of Kovats indices, McReynolds constants, and activity coefficients at infinite dilution were the basis...
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Simplified AutoDock force field for hydrated binding sites
Publicationhas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
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A Study in Experimental Methods of Human-Computer Communication for Patients After Severe Brain Injuries
PublicationExperimental research in the domain of multimedia technology applied to medical practice is discussed, employing a prototype of integrated multimodal system to assist diagnosis and polysensory stimulation of patients after severe brain injury. The system being developed includes among others: eye gaze tracker, and EEG monitoring of non-communicating patients after severe brain injuries. The proposed solutions are used for collecting...
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Problems of collisions between adjacent steel structures under earthquake excitation
PublicationNowadays, the high level of urbanization forces the designers to design closely-separated structures and to take into account many factors influencing the response of these structures, which may collide due to insufficient separation distance during moderate to strong ground motions. Recent observations as well as numerical and experimental investigations have confirmed that the interactions between structures may lead to significant...
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Surface irregularities as a complex signal of tool representation together with uneven displacement in respect to the workpiece
PublicationIn a dynamic machining process, distortion in surface irregularity is a very complex phenomenon. Surface irregularities form a periodic representation of the tool profile with various kinds of disturbance in a broad range of changes in the height and length of the profile. To discern these irregularity disturbances, interactions of the tool in the form of changes perpendicular and parallel relative to the workpiece were analyzed...
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Regulation of Cellular Redox Homeostasis by (–)-Epicatechin and Cocoa Extracts—A Pilot Study
PublicationCocoa polyphenols play an important role in protection against diseases in which oxidative stress is implicated as a causal or contributing factor. The main aim of this study was to elucidate the influence of different cocoa extracts and main cocoa bioactive compound (–)-epicatechin on cell growth and support of antioxidant cellular barrier in colon adenocarcinoma cell line model (HT29). Results show that the tested cocoa bioactivity...
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REGULATION OF CELLULAR REDOX HOMEOSTASIS BY (-)-EPICATECHIN AND COCOA EXTRACTS – PILOT STUDY
PublicationCocoa polyphenols play an important role in protection against diseases in which oxidative stress is implicated as a causal or contributing factor. The main aim of this study was to elucidate the influence of different cocoa extracts and main cocoa bioactive compound (–)-epicatechin on cell growth and support of antioxidant cellular barrier in colon adenocarcinoma cell line model (HT29). Results show that the tested cocoa bioactivity...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublicationAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Non-Linear Interaction of Harmonic Waves in a Quasi-Isentropic Flow of Magnetic Gas
PublicationThe diversity of wave modes in the magnetic gas gives rise to a wide variety of nonlinear phenomenaassociated with these modes. We focus on the planar fast and slow magnetosound waves in the geometryof a flow where the wave vector forms an arbitrary angleθwith the equilibrium straight magnetic field.Nonlinear distortions of a modulated signal in the magnetic gas are considered and compared to thatin unmagnetised gas. The case of...
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Optymalizacja strategii sieci inteligentnych agentów za pomocą programowania genetycznego w systemie rozproszonym realizującym paradygmat volunteer computing
PublicationDynamicznie rosnąca złożoność i wymagania w odniesieniu do rozproszonych systemów informatycznych utrudnia zarządzanie dostępnymi zasobami sprzętowymi i programistycznymi. Z tego powodu celem rozprawy jest opracowanie wielokryterialnej metody programowania genetycznego, która pozwala na optymalizację strategii zespołu inteligentnych agentów programistycznych w zakresie zarządzania systemem realizującym paradygmat volunteer computing....
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approximation of photonic crystal fibres with large air holes by the step index fibre model
PublicationAn equivalent step index fibre with a silica core and air cladding is used to model photonic crystal fibres with large air holes. We model this fibre for linear polarisation (we focus on the lowest few transverse modes of the electromagnetic field). The equivalent step index radius is obtained by equating the lowest two eigenvalues of the model to those calculated numerically for the photonic crystal fibres. The step index parameters...
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Modeling the impact of surface currents in a harbor using graph theory
PublicationEnsuring security in a harbor requires research into its infrastructure using spatial environmental data. This paper presents a methodology that defines the design of a graph for modeling the interactions between surface currents and moving objects. Combining this graph with port charts that integrate electronic navigation charts with coastal orthophotographs allows us to perform a multidimensional analysis. In addition, the complete...
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Fast Simulation-Driven Design of a Planar UWB Dipole Antenna with an Integrated Balun
PublicationThe paper presents a design of an ultra-wideband (UWB) antenna with an integrated balun. A fully planar balun interfacing the microstrip input of the structure to the coplanar stripline (CPS) input of the dipole antenna is introduced. The electromagnetic (EM) model of the structure includes the dipole, the balun, and the microstrip input to account for interactions over the UWB band. The EM model is adjusted for low reflection...
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Numerical solutions for large deformation problems in geotechnical engineering
PublicationThe problem of large deformations often occurs in geotechnical engineering. Numerical modeling of such issues is usually complex and tricky. The chosen solution has to implicate soil-soil and soil-structure interactions. In this paper, a review of the most popular numerical methods for large deformation problems is presented. The Coupled Eulerian-Lagrangian (CEL) method, the Arbitrary Lagrangian-Eulerian (ALE) method, the Smoothed...
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Vapor correction of FTIR spectra – A simple automatic least squares approach
PublicationFTIR spectroscopy is one of the best techniques to study intermolecular interactions. However, such an application requires high quality spectra with as little noise as possible, which are often difficult to obtain. One of the main sources of unwanted interference is water vapor. Here a robust method is proposed for automatic, fast and reliable vapor correction of FTIR spectra. The presented least squares approach of vapor subtraction...
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Quenching of bright and dark excitons via deep states in the presence of SRH recombination in 2D monolayer materials
PublicationTwo-dimensional (2D) monolayer materials are interesting systems due to an existence of optically non-active dark excitonic states. In this work, we formulate a theoretical model of an excitonic Auger process which can occur together with the trap-assisted recombination in such 2D structures. The interactions of intravalley excitons (bright and spin-dark ones) and intervalley excitons (momentum-dark ones) with deep states located...
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The effects of the IM1-12Br ionic liquid and the oxytetracycline mixture on selected marine and brackish microorganisms
PublicationThe number of applications and commercialized processes utilizing ionic liquids has been increasing, and it is anticipated that this trend will persist and even intensify in the future. Ionic liquids possess desirable characteristics, such as low vapor pressure, good water solubility, amphiphilicity, and stability. Nevertheless, these properties can influence their environmental behavior, resulting in resistance to biotic and abiotic...
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Comparison of classical and modern approach of determination of highly polar compounds by High Performance Liquid Chromatography coupled with Tandem Mass Spectrometry
PublicationAbstract: Sugars and sugar alcohols are known as highly polar compounds. Four analytes were taken into consideration for comparison of classical and modern approach of separation of highly polar substances. Mannitol was chosen as an example of simple sugar alcohol, sucrose and lactulose as examples of disaccharides and structural isomers, raffinose as an example of complex trisaccharide. Raffinose was also used as internal standard...
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Preventing of earthquake-induced pounding between steel structures by using polymer elements – experimental study
PublicationPounding between two, or more, adjacent buildings during earthquakes has been identified as one of the reasons for substantial damage or even total collapse of colliding structures, so it has been the subject of numerous studies in the recent years. A major reason leading to interactions between adjacent, insufficiently separated structures results from the differences in their dynamic properties. A number of different methods...
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Investigating the combined impact of plasticizer and shear force on the efficiency of low temperature reclaiming of ground tire rubber (GTR)
PublicationIn the present work, ground tire rubber (GTR) was mechano-chemically reclaimed at ambient temperature using two-roll mills. Road bitumen and styrene-butadiene-styrene (SBS)-modified bitumen at variable content (in range: 2.5–20 phr) were applied as reactive plasticizers to enhance reclaiming of GTR. For better understanding the plasticizing effect of bitumen on the quality of obtained reclaimed rubber, mechano-chemically reclaimed...
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Characterization of diatomaceous earth coated with nitrated asphaltenes as superior adsorbent for removal of VOCs from gas phase in fixed bed column
PublicationAsphaltenes isolated from bitumen possess unusual adsorption characteristics that can be further enhanced by chemical modifications to promote interactions with VOCs’. Herein, nitrated asphaltenes are used as an active layer coated on a surface of a diatomaceous earth, in order to prepare an efficient adsorbent (AsfNitro). Breakthrough experiments with benzene, pyridine, and 1-nitropropane revealed significant increase in adsorption...
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Taurine as a water structure breaker and protein stabilizer
PublicationThe enhancing effect on the water structure has been confirmed for most of the osmolytes exhibiting both stabilizing and destabilizing properties in regard to proteins. The presented work concerns osmolytes, which should be classified as “structure breaking” solutes: taurine and N,N,N-trimethyltaurine (TMT). Here, we combine FTIR spectroscopy, DSC calorimetry and DFT calculations to gain an insight into the interactions between...
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Solubility of carbon dioxide in water: Some useful results for hydrate nucleation
PublicationIn this paper, the solubility of carbon dioxide (CO2) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and the TraPPE model for CO2. In particular, the solubility of CO2 in water when in contact with the CO2 liquid phase and the solubility of CO2 in water when in contact with the hydrate have been determined. The solubility of CO2 in a liquid–liquid...
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The Role of Proteins in Food
PublicationThis chapter describes the effect of proteins on the sensory attributes and the biological value and safety of foods. The role of proteins depends on their amino acid composition and structure, on changes due to storage and processing, as well as on interactions with other food components. The effect on the sensory quality of foods is brought about by hydrophobicity, solubility, water holding capacity, gelling, film formation,...
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Anion binding by p-aminoazobenzene-derived aromatic amides: spectroscopic and electrochemical studies
PublicationThe synthesis and complexing properties of p-aminoazobenzene-derived mono-, bis-, and trisamides were described. Ligands 3 and 4 bind anions, including fluorides, chlorides, bromides, acetates, benzoates, dihydrogen phosphates, hydrogen sulfates, and p-toluenesulfonates, in chloroform forming 1 : 1 complexes. The highest value of stability constant was evaluated for the 4-F− complex (log K = 5.63 ± 0.21). On the basis of 1H NMR,...
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Configurational and Conformational Preferences in Stereoselective Acylations of N-Methyl-1,3-diaminopropane with Acyl Chlorides
PublicationEvidence for a stereoinduction profile of the reaction of N-methyl-1,3-diaminopropane with acyl chlorides was provided. A possibility to engage in intramol. CH2···HN and Cl···H-N interactions and the proton migration process to the methylamino group leads to the E secondary amides carrying the N···H+···N or N-H···N bridges, that show unusual spectroscopic images. Empirical relations between the ΔδC chem. shift differences,...
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Ammonium <i>O</i>,<i>O</i>'-diethyl dithiophosphate
PublicationIn the title compound, NH4+·(C2H5O)2PS2−, the ammonium cation is connected by four charge-assisted N−H···S hydrogen bonds to four tetrahedral O,O'-diethyl dithiophosphate anions, forming layers parallel to (100). The polar and non-polar constituents of the layers are stacked alternately along [100]. Interlacing of the external ethyl groups...
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Ultrasound monitoring for evaluation of damage in reinforced concrete
PublicationThe paper deals with automated monitoring of damage evolution in concrete elements subjected to three-point bending tests. The monitoring is based on the nonlinear interactions of traveling ultrasonic waves with micro-crack zones inside the concrete specimens and surface-breaking cracks. The developed procedure assumes semi-continuous ultrasonic testing during the element full loading cycle and generation of the power spectral...
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Anomalous decay of quantum correlations of quantum-dot qubits
PublicationWe study the evolution of quantum correlations, quantified by the geometric discord, of two excitonic quantum-dot qubits under the influence of the phonon environment. We show that the decay of these correlations differs substantially from the decay of entanglement. Instead of displaying sudden-death-type behavior, the geometric discord shows a tendency to undergo transitions between different types of decay, is sensitive to nonlocal...
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Crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one
PublicationThe synthesis and crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one, C16H12O3,I, and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one,C22H16O3,II, are reported. These compounds are of interest with respect to biological activity. Both structures display intermolecular C—H---O and O—H---O hydrogen bonding, forming layers in the crystal lattice. The crystal structure of compound I is consolidated...
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The dimensions of national competitiveness: the empirical analysis based on The World Economic Forum’s data
PublicationThe aim of this research is to determine the minimum number of uncorrelated dimensions which can describe national competitiveness (NC). NC is thought of as the ability of a nation to provide a conducive environment for its firms to prosper. It is shown that the environment affects national productivity catalytically through the interactions with the production factors while itself remaining unchanged. Selected World Economic...
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The Application of Vibration Recording and Analysis in Tribological Research on Sliding Friction
PublicationThe paper reports on a tribological research on the macroscopic manifestation and characteristics of sliding friction. The aim of the task was to measure friction in lubricated sliding contacts and test the interactions between the environment (the test rig) and the experimental friction contact. Friction-induced vibrations were observed and studied as a manifestation of the process. The typical set of velocity and force/torque...
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Nonlinear Interaction of Magnetoacoustic Modes in a Quasi-Isentropic Plasma Flow
PublicationThe nonlinear interaction of magnetoacoustic waves in a plasma is analytically studied. A plasma is an open system. It is affected by the straight constant equilibrium magnetic flux density forming constant angle with the wave vector which varies from 0 till . The nonlinear instantaneous equation which describes excitation of secondary wave modes in the field of intense magnetoacoustic perturbations is derived by use of projecting....
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Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions
PublicationBackground. Dapsone (DAP) is an anti-inflammatory and antimicrobial active pharmaceutical ingredient used to treat, e.g., AIDS-related diseases. However, low solubility is a feature hampering its efficient use. Objectives. First, deep eutectic solvents...
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The effects of selected factors on pedestrian crossings in urban areas
PublicationPedestrian crossings are designed to help pedestrians cross a road. There are at-grade pedestrian crossings with or without traffic lights and grade separated crossings such as subways and footbridges. Pedestrian crossings may be located next to a junction or on road sections between junctions. Where at-grade crossings are involved, pedestrians and motorists interact, which may lead to dangerous situations and road traffic conflicts....
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Microstructure and electrical properties of manganese borosilicate glasses
PublicationThe structure, optical and electrical properties of manganese borosilicate glasses of the composition xMnO–(80 − x)SiO 2 –20B 2 O 3 (x = 40, 50, and 60 mol%) were investigated. The dependence of the glass structure on its composition was discussed and related to electrical properties. A separation of two amorphous phases was observed. It was suggested that one phase is MnO-rich and the other is SiO 2 -rich. It was found that...
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PROBLEMS OF COLLISIONS BETWEEN ADJACENT STEEL STRUCTURES UNDER EARTHQUAKE EXCITATION
PublicationNowadays, the high level of urbanization forces the engineers to design closely-separated structures and to take into account many factors influencing their response, including collisions between them due to insufficient separation distance during moderate to strong ground motions. Recent observations as well as experimental and numerical investigations have confirmed that interactions...
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HYBRID REDUCED MODEL OF ROTOR
PublicationIn the paper, the authors describe the method of model reduction of a rotor system. The proposed approach enables to obtain a low order model including e.g. nonproportional damping or the gyroscopic effect. This method is illustrated using the example of a rotor system. First, a model of the system was built without gyroscopic and damping effects by using the rigid finite element method. Next, this model was reduced. Finally, two...
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The effect of processing on the safety and nutritional value
PublicationAgricultural crops as well as animal food raw materials are usually somehow processed before being used by humans. Processing should make them more useful, increase their safety and nutritional value, extend the shelf life, and modify the sensory properties. However, changes and interactions of various compounds in the conditions of processing may generate products toxic or otherwise unsafe for the human organism. The food industry...