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Wyniki wyszukiwania dla: atom-molecule interaction
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An new method of audio-visual correlation analysis
PublikacjaThis paper presents a new methodology of conducting the audio-visual correlation analysis employing the gaze tracking system. Interaction between two perceptual modalities, seeing and hearing, their interaction and mutual reinforcement in a complex relationship was a subject of many research studies. Earlier stage of the carried out experiments at the Multimedia Systems Department (MSD) showed that there exists a relationship between...
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In vitro antioxidative and binding properties of phenolics in traditional, citrus and exotic fruits
PublikacjaMany polyphenols bind proteins, therefore our research was focused on the potential of protein binding to polyphenols of investigated fruits and their health-related effects. The contents of polyphenols and related antioxidant activities of traditional, citrus and exotic fruits were compared. The presence of polyphenols (flavonoids and phenolic acids) in the investigated samples and their interaction with human serum albumin (HSA)...
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Modal analysis of a steel grandstand
PublikacjaAmong the issues related to the idea of sustainable society is the safety of civil engineering structures devoted to satisfy different needs of people. One of the types of structures devoted to satisfy recreational needs are grandstands, which are used during sport events or music concerts. It is obligatory to consider interaction between structure and crowd load especially when the crowd movement involves rhythmic jumping, dancing,...
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Mechanical behaviour of the implant used in human hernia repair under physiological loads
PublikacjaIn laparoscopic operations of abdominal hernias some recurrences still take place, even when applying a surgical mesh. This is usually caused by a failure of the connection between the tissue and the implant. The study deals with the influence of an implant’s orientation on forces in joints, which connect the mesh to human tissues. In the paper, the implant is modelled as a membrane structure within framework of the Finite Element...
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Properties of Different Varieties of Durian
PublikacjaDurian (Durio zibethinus Murr.), like many other exotic, tropical, and conventional fruits, is important in the prevention of different diseases. In this study, the characterization of the main bioactive compounds of the most popular cultivars of durian and their properties are described. The changes in the quality indices of the antioxidant status were determined by CUPRAC, ABTS, FRAP, DPPH, and ORAC assays. The profiling of phytochemicals...
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Stress Detection of Children with Autism using Physiological Signals in Kaspar Robot-Based Intervention Studies
PublikacjaThis study aims to develop a stress detection system using the blood volume pulse (BVP) signals of children with Autism Spectrum Disorder (ASD) during robot-based interven- tion. This study presents the heart rate variability (HRV) analysis method to detect the stress, where HRV features are extracted from raw BVP signals recorded from an E4 wristband during interaction studies with the social robot Kaspar. Low frequency power...
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublikacjaChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublikacjaSelf-assembled bi- and polymetallic complexes of CoII, NiII, ZnII, and CdII were obtained by the reaction of 4,4′-azopyridine (azpy) with metal tri-tert-butoxysilanethiolates (Co, 1; Cd, 2), acetylacetonates (Ni, 3; Zn, 4), and acetates (Cd, 5). All compounds were characterized by single-crystal X-ray structure analysis, elemental analysis, FTIR spectroscopy, and thermogravimetry. Complexes 1, 2 and 4, 5 exhibit diverse structural...
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublikacjaChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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Thriving in multicultural workplace
PublikacjaThriving at work is defined as the psychological state that links both a sense of vitality and learning. The vitality component of thriving may be seen as positive energy, while learning enhances a sense of competence and efficacy. Thriving sheds new light on individual psychological functioning and the experience of growth in the work context. Thriving at work promotes growth through playing an active role in interaction with...
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Excitation of Waves in a Dispersive Medium. Example of Flow of a Bubbly Liquid
PublikacjaThe excitation of wave motion by an external source and the interaction of modes inherent to a ow in a dispersive medium are considered. Dispersion is caused by the presence of gaseous bubbles in a liquid. A large variety of steady excited waveforms is possible when the exciting wave is also steady and propagates at a constant velocity. The velocities of the exciter and forced waves may be dierent. This leads to a variety of non-stationary...
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Electron-scattering cross sections for selected alkyne molecules: Measurements and calculations
PublikacjaWe report cross-section results from experimental and theoretical studies on electron collisions with 1-butyne (HC≡C–CH2CH3) and acetylene (HC≡CH) molecules and from computations for a propyne (HC≡C–CH3) molecule. Absolute grand -total electron-scattering cross sections (TCSs) were measured at impact energies ranging from about 0.5 to 300 eV using the linear electron-transmission method. The TCS energy curve for 1-butyne has a...
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Crystal structure and physical properties of a novel ternary compound La15MoxGe9
PublikacjaWe present the synthesis, structural characterization and physical properties measurements of a new compound, La15MoxGe9 in Mn5Si3-type derived structure with interstitial Mo. The sample was synthesized by arc-melting method. La15MoxGe9 crystallizes in non-centrosymmetric hexagonal structure P63mc (#186) with lattice parameters a = b = 15.495(5) Å and c = 6.917(2) Å. The refinement on single X-ray diffraction data show that interstitial...
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Role of methylation in electron scattering on X(CH3)4 (X= C, Si, Ge) molecules (2)
PublikacjaTo 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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Heteroleptic tri-tert-butoxysilanethiolate complexes of manganese(II) - thermal studies
PublikacjaThe thermal behavior of Mn(II) silanethiolate series [Mn(SR)2L(MeOH)n], where R=SSi(OBut)3, L=heterocyclic nitrogen base and n=0, 1 or 2 has been comparatively investigated using differential scanning calorimetry (DSC), thermogravimetry (TG) and TG-infrared spectoscopy (IR) techniques. The TG curves indicate the differences in the thermal decomposition due to presence of distinct N-donor ligands and labile MeOH molecules coordinated...
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ortho-Fluorobenzanilides and ortho-fluorothiobenzanilides: Molecular conformations and crystal packing
PublikacjaSeries of 2-fluoro and 2,6-difluorobenzanilides and their thiobenzanilide analogs have been synthesized to investigate the influence of the fluorine atom on their crystal structures and self-assembly in the crystal lattice. The X-ray analysis of the single crystal revealed that the synthesized molecules adopt a geometry being deflected from planarity. The deflection was investigated by analysis of dihedral angles between mean planes...
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Hydrogen and chalcogen bonds in crystals of chalcogenadiazolecarboxylic acids – competition or cooperation?
PublikacjaThis article presents crystal structures of chalcogenadiazolecarboxylic acids bearing both a hydrogen and a chalcogen bond donor. The selected molecules varied in the size of the aromatic unit, the chalcogen atom and/or the position of the carboxyl group in the core structure. The most common synthons in their lattice are "R" _"2" ^"2" (8) self-complementary acid dimers or four-membered [Ch···N]2 rings. Supramolecular synthons...
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublikacjaThe structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....
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Tetraethylammonium bis(N,N-diethyldithiocarbamato-k2S,S')iodocadmate(II)
PublikacjaW ramach prezentowanej pracy otrzymano bis-(N,N-dietyloditiokarbaminiano-2S,S')jodokadmian tetraetyloamoniowy, krystalizujący w układzie rombowym, w grupie przestrzennej Pnma. Związek ten posiada kompleksowy anion [Cd(S2NEt2)2I]-, w którym do centralnego atomu Cd przykoordynowane są dwa kleszczowe ligandy ditiokarbaminianowe oraz atom jodu. Centralny rdzeń tego związku, w odróżnieniu od innych układów typu [Cd(dtc)X], posiada...
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PHYSICAL MODELLING OF GEOTECHNICAL STRUCTURES IN PORTS AND OFFSHORE
PublikacjaThe physical modelling of subsoil behaviour and soil-structure interaction is essential for the proper design of offshore structures and port infrastructure. A brief introduction to such modelling of geoengineering problems is presented and some methods and experimental devices are described. The relationships between modelling scales are given. Some examples of penetration testing results in centrifuge and calibration chamber...
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Kerogen to bitumen transformation with respect to host rock environment
PublikacjaResearch focuses on analyzing the role of rock constituents in kerogen transformation. It includes mineral and organic matter characterization, kerogen and bitumen isolation, quantification, and determination of the critical factors of transformation ratio concerning generating mobile versus less mobile hydrocarbons. The results indicate that the ratio mainly depends on the distribution and type of kerogen in the basin, and secondly...
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Reactions of methyl radicals with silica supported silver nanoparticles in aqueous solutions
PublikacjaSilica supported silver nanoparticles (Ag°–SiO2 –NCs, NCs=nanocomposites) suspended in aqueous solutions are efficient catalysts for the dimerization of methyl radicals to produce ethane, while bare silica is quite inert towards the interaction with methyl radicals. In the presence of small amounts of ethanol adsorbed on the SiO2 surface, the reaction path with methyl radicals is changed and methane is formed as the major product.
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Analytical Techniques Used in Monitoring of Atmospheric Air Pollutants
PublikacjaThe air pollution monitoring is one of the most pressing environmental problems today. The paper describes common air pollutants, their interaction and impact on the environment, and classifies the techniques and methods applied in air studies. Furthermore, the review characterizes the selected collection and sampling techniques used for gas sample analysis. Finally, the schematic diagrams of typical designs of systems applied...
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Control of mass concentration of reagents by sound in a gas with nonequilibrium chemical reactions
PublikacjaThe weakly nonlinear dynamics of a chemically reacting gas is studied. Nonlinear interaction of acoustic and nonacoustic types of motion are considered. We decompose the base equations using the relationships of the gas-dynamic perturbations specific for every type of motion. The governing equation for the mass fraction of a reagent influenced by dominating sound is derived and discussed. The conclusions concern the equilibrium...
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On a Method of Efficiency Increasing in Kaplan Turbine
PublikacjaThis paper presents a method of increasing efficiency in Kaplan-type turbine. The method is based on blade profile optimisation together with modelling the interaction between rotor and stator blades. Loss coefficient was chosen as the optimisation criterion, which is related directly to efficiency. Global optimum was found by means of Genetic Algorithms, and Artificial Neural Networks were utilised for approximations to reduce...
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Modelling of Geared Multi-Rotor System
PublikacjaIn the paper the method of modelling a speed-varying geared rotor system is presented. The proposed approach enables us to obtain an accurate low-order lumped parameter representation of the investigated system. The final model consists of reduced modal models of an undamped beam/torsional shaft system as well as a spatially lumped model of other linear and nonlinear phenomena including gear mesh interaction.
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Collagen and hyaluronic acid hydrogel in water-in-oil microemulsion delivery systems
PublikacjaThe efficacy of microemul-sion in dermal and transdermal delivery of active ingredients. Here, we assessed the water-in-oilmicroemulsion capacity to incorporate two natural polymers, i.e. collagen and hyaluronic acid withlow and high molecular weight. Systems were extensively characterized in terms of conductivity, phaseinversion studies, droplet diameter, polydispersity index and rheological properties. The results of thisresearch...
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Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
PublikacjaThe high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3–10.8 eV (290–115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured...
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Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
PublikacjaThe high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate, C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Also, the photoabsorption cross sections...
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Complexation of amino acids derivatives in water by calix[4]arene phosphonic acids
PublikacjaSeries of the calix[4]arene phosphonic acids with various substituents at the lower rim was synthesized. Complexing properties of these receptors towards methyl esters of six amino acids strongly depended on the calix[4]arene conformation flexibility. The complex formation processes were monitored using 1H NMR spectroscopy (deuterated phosphate buffer at pD 7.3, 22 oC) and association constant values were evaluated. Inherently...
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Aggregation of nonionic surfactants in imidazolium ionic liquids
PublikacjaMicellar aggregation of surfactants in aqueous solutions has been described in terms of the balance between dispersive interactions of the hydrocarbon part of the amphiphilic molecule, and the hydration and electrostatic repulsive effects of hydrophilic head group. Changing the interactions by replacing water with another polar solvent, such as amides or glycols, has been studied to a smaller extent (Singh, Saleem et al. 1980;...
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Benzene-induced hydro(solvo)thermal synthesis of Cu2+ and Zn2+ coordination polymers based on 1,3-benzenedicarboxylate
PublikacjaHydro(solvo)thermal reactions of Cu(NO3)2·2.5H2O or Zn(NO3)2·6H2O with 1,3-H2bdc provided two structurally different coordination polymers; a 2D network “metallacalixarene” based on the paddlewheel-type cluster with the formula [Cu(1,3-bdc)·H2O]·H2O (1) and a 3D framework [Zn(1,3-bdc)] (2), respectively. The use of a base was unnecessary in this synthesis; however, the presence of benzene played a crucial role in the crystallization...
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A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublikacjaIn this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine...
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Synthesis of disubstituted 1,3,4,9-tetrahydropyrano-[3,4-b]indole-1-acetic acids derivatives
Publikacja1,3,4,9-tetrahydropyrano[3,4-b ]indole-1-acetic acid derivatives are of interest for pharmaceutical research as a core structure for synthesis of biological active substance - Etodolac (selective Cyclooxygenase-2 inhibitor, which belongs to the Non-steroidal Anti-inflammatory Drug, NSAID, that shows a clin-ically effective analgesic and anti-inflammatory activity). Here the way of synthesis of two 1,3,4,9-tetrahydropyrano[3,4-b...
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Optimization of the femtosecond laser impulse for excitation and the Spin-Orbit mediated dissociation in the NaRb Dimer
PublikacjaWe study the dynamics of multiple coupled states under the influence of an arbitrary time-dependent external field to investigate the femtosecond laser-driven excitation and the spin-orbit mediated dissociation in the NaRb dimer. In this process, the dimer is excited from the ground triplet state 1^3Sigma+ to the 1^3Pi state using the femtosecond laser impulse and the spin-orbit coupling between the 1^3Pi and 2^1Sigma+ states results...
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Static load test on concrete pile – instrumentation and results interpretation
PublikacjaFor some time (since 8-10 years in Poland) a special static load tests on instrumented piles are carried out. Such studies are usually of a scientific nature and provide detailed quantitative data on the load transfer into the ground and characteristics of particular soil layers interaction with a pile shaft and pile base. Deep knowledge about the pile-subsoil interaction can be applied for a various design purposes, e.g. numerical...
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Static Load Test on Instrumented Pile – Field Data and Numerical Simulations
PublikacjaFor some time (since 8-10 years in Poland) a special static load tests on instrumented piles are carried out. Such studies are usually of a scientific nature and provide detailed quantitative data on the load transfer into the ground and characteristics of particular soil layers interaction with a pile shaft and pile base. Deep knowledge about the pile-subsoil interaction can be applied for a various design purposes, e.g. numerical...
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Hybrid quantum-classical approach for atomistic simulation of metallic systems
PublikacjaThe learn-on-the-fly (LOTF) method [G. Csanyi et al., Phys. Rev. Lett. 93, 175503 (2004)] serves to seamlessly embed quantum-mechanical computations within a molecular-dynamics framework by continual local retuning of the potential's parameters so that it reproduces the quantum-mechanical forces. In its current formulation, it is suitable for systems where the interaction is short-ranged, such as covalently bonded semiconductors....
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Enhancing environmental literacy through urban technology-based learning. The PULA app case
PublikacjaThis study addresses the need to enhance environmental literacy, focusing on urban adults through mobile applications, based on the example of PULA app that engages early adopters in gamified pro- environmental activities, offering insights into informal learning. Grounded in 'urban pedagogy,' the study combines semi-structured interviews with 17 application testers and quantitative data analysis, unveiling motivations, user feedback,...
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Preparation and Properties of Thermoplastic Polyurethane Composites Filled with Powdered Buckwheat Husks
PublikacjaBio-based fillers for the polymer composites are still interesting from the scientific and industrial point of view, due to their low cost and renewable nature. In this work partially green composites were obtained by the mixing of thermoplastic poly(ester-urethane) with the unmodified and modified (by acetylation) grinded buckwheat husks. Obtained biocomposites were characterized in the terms of their chemical structure (FTIR),...
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Using contextual conditional preferences for recommendation taska: a case study in the movie domain
PublikacjaRecommendation engines aim to propose users items they are interested in by looking at the user interaction with a system. However, individual interests may be drastically influenced by the context in which decisions are taken. We present an attempt to model user interests via a set of contextual conditional preferences. We show that usage of proposed preferences gives reasonable values of the accuracy and the precision even when...
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Screening of predicted synergistic multi-target therapies in glioblastoma identifies new treatment strategies
PublikacjaAbstract Background IDH-wildtype glioblastoma (GBM) is a highly malignant primary brain tumor with a median survival of 15 months after standard of care, which highlights the need for improved therapy. Personalized combination therapy has shown to be successful in many other tumor types and could be beneficial for GBM patients. Methods We performed the largest drug combination screen to date in GBM, using a high-throughput effort...
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Modelling of Ship’s Heeling and Rolling for the Purpose of Gantry Control Improvement in the Course of Cargo Handling Operations in Sea Ports
PublikacjaThe paper presents two proposals of models of interaction between a ship and cargo being loaded or discharged by a gantry in port, in terms of heeling and rolling of the vessel. The main purpose of such modelling is the need for improvement of gantry control with regard to faster operations thanks to more accurate estimation of level and moment of cargo release from a gantry hook or spreader. The study may be the contribution to...
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Chemical and biological stability of polyene macrolides
PublikacjaThe polyene macrolide antibiotics have been used in an-tifungal therapy since first o f them were discovered in 1950's. Up to now, four polyene macrolides are being used in medical practice, namely amphotericin B, nystatin, candi-cidin and pimaricin.The antifungal activity and mode of ac-tion of polyene macrolides is determined by their structure, chemical and physical properties.The main fragment of polyene...
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Prognozowanie krzywej osiadania pala wierconego z iniekcją ciśnieniową pod podstawą
PublikacjaArtykuł jest kontynuacją tematyki autora dotyczącą mechanizmu działania iniekcji ciśnieniowej pod podstawą pala wierconego. W poprzednich publikacjach, autor wykazał, że iniekcja ta w głównej mierze uaktywnia zwiększone opory gruntu wzdłuż pobocznicy pala. Na tej podstawie w niniejszym artykule zaprezentowano procedurę obliczeniową prognozowania krzywą osiadania pala wierconego z iniekcją ciśnieniową pod podstawą. Przedstawiono...
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Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models
PublikacjaDifferent computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C2H2 molecules. The computations are carried out at the static and static-plus-polarization levels for describing the interaction forces and the correlation–polarization contributions are found to be an essential component for the correct...
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Silica Gel Impregnated by Deep Eutectic Solvents for Adsorptive Removal of BTEX from Gas Streams
PublikacjaThe paper presents the preparation of new adsorbents based on silica gel (SiO2) impregnated with deep eutectic solvents (DESs) to increase benzene, toluene, ethylbenzene, and p-xylene (BTEX) adsorption efficiency from gas streams. The DESs were synthesized by means of choline chloride, tetrapropylammonium bromide, levulinic acid, lactic acid, and phenol. The physico-chemical properties of new sorbent materials, including surface...
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Synthesis of isotactic polypropylene- block -polystyrene block copolymers as compatibilizers for isotactic polypropylene/polyphenylene oxide blends
PublikacjaPoly(2,6-dimethyl-1,4-phenylene oxide) (PPO) and isotactic polypropylene (iPP) are highly incompatible and consequently their uncompatibilized blends are quite brittle regardless of the molecular weights and ductility of the individual components. Isotactic polypropylene-polystyrene block copolymers, to be applied as compatibilizers for a broad range of PPO/iPP blend compositions, were prepared by mechanism transformation from...
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Reactivity of bulky aminophosphanes towards small molecules: Activation of dihydrogen and carbon dioxide by aminophosphane/borane frustrated Lewis pairs
PublikacjaA series of mono- and bisaminophosphanes with formulas R2NPR’R’’ and (R2N)2PR’ (R = iPr, Cy; R’ = Ph, Cy; R’’ = iPr) were characterized by X-ray analysis, NMR spectroscopy and computational methods. The common structural futures of these species are short and polarized PAN bonds, a pyramidal geometry at the P atom and an almost planar geometry at the N atoms. According to DFT calculations, these...
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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublikacjaAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...