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Search results for: CHEMICAL BONDING
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Bitumen-Based Poroelastic Pavements: Successful Improvements and Remaining Issues
PublicationThis article presents the development process of designing and testing poroelastic pavement based on highly polymer-modified bitumen. Poroelastic wearing course was composed of mineral and rubber aggregate mixed with highly polymer-modified bitumen, in contrast to previous trials, during which polyurethane resins were mainly used as binder, which led to several serious technological problems concerning difficult production, insufficient...
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ortho-Fluorobenzanilides and ortho-fluorothiobenzanilides: Molecular conformations and crystal packing
PublicationSeries 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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Photophysics of Soret-Excited Tin(IV) Porphyrins in Solution
PublicationThe photophysics of low-chlorin tin(IV) tetraphenylporphyrin dihydroxide, a core building block for axially substituted supramolecular tin porphyrin constructs, has been studied in a variety of hydrogen-bonding, nonpolar, and aprotic polar solvents using steady-state, nanosecond, and femtosecond time-resolved emission, and femtosecond time-resolved absorption methods. In hydrogen-bonding solvents the metalloporphyrin exists as...
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Incomplete Cross-Bonding in the MV Line. Experience from the Operation of MV Single Cable Lines
PublicationCable lines are one of the basic components of power systems. Medium and high voltage cables mainly comprise a metallic sheath, which is concentric to the main core conductor. There are several operating schemes of such cable lines, which differ in the place of earthing of sheaths and the possible use of the sheaths and/or conductors crossing. The sheaths cross-bonding is typically done in two places of one cable line section,...
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Interplay between Aryl···Perfluoroaryl and Hydrogen Bonding Interactions in Cocrystals of Pentafluorophenol with Molecules of Trigonal Symmetry
PublicationCocrystals of seven star-shaped triaryl compounds with pentafluorophenol (pfp) were prepared and structurally characterized by the single-crystal X-ray diffraction method. Cocrystallization of pfp with planar (or almost planar) compounds gave six 3:1 molecular complexes with well-defined layered structures. The layers are composed of alternating pfp3 trimers, linked by hydrogen bonding, and triaryl molecules held together in planes...
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Calculation of Induced Sheath Voltages in Power Cables – Single Circuit System versus Double Circuit System
PublicationThis paper presents comparison of values of induced sheath voltages in power cable metallic sheaths when one or two cables per phase are used. Calculation of voltages is performed for various phase sequences of the power cables. Three types of the sheaths bonding and earthing are considered. Shock hazard and voltage stress of non-metallic outer sheath of cables are evaluated. The proposed, optimal configuration of the power cable...
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublicationIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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Computer-aided Analysis of Induced Sheath Voltages in High Voltage Power Cable System
PublicationThis paper concerns the effect of configuration of high voltage power cables on induced voltages in their metallic sheaths. One, two or three cables per phase and phase sequence of the cables are considered. Computing of the voltages was performed for a normal operation and in case of earth fault. Various ways of the sheaths bonding are considered as well. Shock hazard and voltage stress of non-metallic outer sheath of cables are...
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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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Hydration of Oxometallate Ions in Aqueous Solution
PublicationThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
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The Use of Direct Shear Test for Optimization of Interlayer Bonding Under a Poroelastic Layer
PublicationPoroelastic Road Surfaces (PERS) are characterised by porous structure with air void content of 20% or higher and stiffness almost 10 times lower than that of a standard asphalt course. Such properties enable noise reduction by up to 12 dB in comparison to SMA 11 mixture. However, the disadvantage of a poroelastic pavement is its low durability, which partially results from delamination from the lower layer. The paper aims to investigate...
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Development of beltless respiration and heartbeat sensor based on flexible piezoelectric film
PublicationThe main goal of this work is to report initial development on a respiration and heartbeat measurement sensor that can be used in continuous monitoring conditions at a minimal impact on the patient. General description of the sensor, consisting of a PVDF film and the bonding layer, is given. Open-circuit voltage generated by the sensor is estimated by analytical and numerical calculations. Analog and digital interface used to extract...
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Materials for Mediator-free Electron Transfer in the Enzymatic Electrodes of Biobatteries and Biofuel Cells
PublicationWe present functionalization of single-walled carbon nanotubes (SWCNTs) and their application in the enzymatic fuel cells construction. SWCNTs were covalently modified with different types of aromatic moieties. Free radical reaction was employed to create direct carbon-carbon bond between moiety and SWCNTs. In second approach functionalization takes place through amide bonding. Functionalized SWCNTs were characterized by spectroscopy...
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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublicationBacteriochlorophylls (BChls) c, d, and e are the main light-harvesting pigments of green photosynthetic bacteria that self-assemble into nanostructures within the chlorosomes forming the most efficient antennas of photosynthetic organisms. All previous models of the chlorosomal antennae, which are quite controversially discussed because no single crystals could be grown so far from these organelles, involve a strong hydrogen-bonding...
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Bonding in Phosphanylphosphinidene Complexes of Transition Metals and their Correlation with Structures, 31 P NMR Spectra, and Reactivities
PublicationTheoretical studies of the bonding interactions and most important properties are carried out for isolable phosphanylphosphinidene complexes of transition metals. Three main types of phosphanylphosphinidene complexes are distinguished, based on the way in which the phosphanylphosphinidene ligand bonds to the metal center: (i) side-on complexes of platinum, where the R2Pβ–Pα ligand mimics structural features of free singlet phosphanylphosphinidenes...
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Cellulosic bionanocomposites based on acrylonitrile butadiene rubber and Cuscuta reflexa: adjusting structure-properties balance for higher performance
PublicationDesign and manufacture of cellulosic nanocomposites with acceptable performance is in the period of a transition from fantasy to reality. Typically, cellulosic nanofillers reveal poor compatibility with polymer matrices. Thus, adjusting the balance between structure and properties of cellulosic bionanocomposites by careful selection of parent ingredients is the first priority. Herein, we incorporated Cuscuta reflexa derived cellulose...
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Elastic wave propagation for condition assessment of steel bar embedded in mortar
PublicationThis study deals with experimental and numerical investigations of elastic wave propagation in steel bars partially embedded in mortar. The bars with different bonding lengths were tested. Two types of damage were considered: damage of the steel bar and damage of the mortar. Longitudinal waves were excited by a piezoelectric actuator and a vibrometer was used to non-contact measurements of velocity signals. Numerical calculations...
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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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High frequency impulse ground penetrating radar application in assessment of interlayer connections
PublicationGround Penetrating Radar (GPR) technique is commonly used in the nondestructive evaluation of pavement structures. In particular, this method is used to estimate thicknesses of pavement layers as well as it can be utilized in advanced studies of pavement structures. The device presented in this paper comprise the high frequency impulse antennas that allow for investigating the interlayer zones in terms of their electromagnetic...
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Application of guided waves in the evaluation of steel-concrete adhesive connection
PublicationThe aim of the paper is the application of guided waves in the evaluation of a condition state of adhesive connection between steel and concrete. The study concerns a push-out specimen consisting of two steel plates glued to opposite faces of a concrete cube with the use of structural adhesive. Wave propagation in the specimen without external load is investigated both experimentally and numerically. The second stage of the investigation...
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Lamb wave propagation in a single lap adhesive joint
PublicationThe aim of the paper is the analysis of Lamb wave propagation in adhesive joints. The research was performed on a single lap adhesive joint of two steel plates. Two types of joints, namely an intact and with defect were considered. In experimental investigations the condition assessment of the joint was performed with the use of antisymmetric Lamb waves excited by a plate piezo actuators and measured by a laser vibrometer. Numeri-cal...
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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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Wave propagation in damage assessment of ground anchors
PublicationThe inspection possibilities of ground anchors are limited to destructive test such as pull-out test. Guided wave propagation gives an opportunity to develop an inspection system dedicated to determine the condition of inspected element without violation of their integrity. In this paper the experimental study on wave propagation in laboratory models of ground anchors are presented. Experiments were conducted for different bonding...
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Characterization of 1,3-alternate calix[4]arene-silica bonded stationary phases and their comparison to selected commercial columns by using principal component analysis
PublicationTwelve calix[4]arene stationary phases in 1,3-alternate conformation, synthesized in the authors laboratory, were characterized in terms of their surface coverage, hydrophobic selectivity, aromatic selectivity, shape selectivity, hydrogen bonding capacity and ion-exchange capacity. The set of tests commonly used for evaluation of commercially available stationary phases was applied to assess fundamental chromatographic properties...
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Fe local structure in Pt-free nitrogen-modified carbon based electrocatalysts: XAFS study
PublicationThe paper presents a new results on the bonding environment (coordination number and geometry) and on oxidation states of Fe in nitrogen-modified Fe/C composites used as Pt-free catalysts for oxygen reduction in Direct Hydrogen Fuel Cells. Starting from glucose or fructose, two catalysts displaying different electrochemical performance were prepared and studied in the form of pristine powder and thin catalytic layer of electrode...
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublicationIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublicationShape memory and self-healing polymer nanocomposites have attracted considerable attention due to their modifiable properties and promising applications. The incorporation of nanomaterials (polypyrrole, carboxyl methyl cellulose, carbon nanotubes, titania nanotubes, graphene, graphene oxide, mesoporous silica) into these polymers has significantly enhanced their performance, opening up new avenues for diverse applications. The...
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Rheology of polymer blends
PublicationPolymer blends are physical mixtures of two or more homopolymers or copolymers. This type of materials have wide spectrum of technological applications, and their properties are influenced, e.g., by the properties of single components and morphology of final material. The rheology of polymer blends is connected with the processing of polymer blends and is influenced by thermodynamics, morphology, and their evolution during testing....
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Charge-assisted N(+)–H···(−)S hydrogen bonds in the crystal structure of selected diammonium thiophenolates.
PublicationNew salts of thiophenol with three flexible aliphatic diamines H2N(CH2)nNH2 (n = 2, 4 and 6) have been synthesized and characterized by elemental analyses, IR spectroscopy and X-ray crystallography in order to analyze their supramolecular architecture. Structural analyses indicate that in the crystals, proton transfer has occurred, with the –SH group giving (+)N–H···S(−) hydrogen bonding interaction. The structure of compound 1...
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Interplay of hydrogen bonding and aryl-perfluoroaryl interactions in construction of supramolecular aggregates
PublicationThe stacking between aryl and perfluoroaryl units is an important class of the aromatic – aromatic interactions that has attracted rapidly growing interest in recent years. Continuing interest of our group in this subject it had been prepared three new complexes of pentafluorobenzoic acid with benzyl alcohol, 4-methylbenzyl alcohol and 4-tert-butylbenzyl alcohol and in the next step investigated their self-assembly modes by...
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Zastosowanie specjalnego uziemienia żył powrotnych w liniach kablowych SN
PublicationW artykule porównano metody uziemiania żył powrotnych kabli średniego napięcia. Głównym kryterium oceny poszczególnych rozwiązań było ograniczenie strat w przesyle energii elektrycznej oraz zapewnienie ochrony przeciwprzepięciowej osłon kabli. Na podstawie symulacji kabli zamodelowanych w programie CYMCAP i otrzymanych wyników obciążalności prądowej i strat w linii zaprezentowano metodę krzyżowania żył powrotnych (CB – cross-bonding...
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Experimental and numerical analysis of an aluminum cantilevered beam with polymer adhesive
PublicationIn this paper, experimental and numerical investigation on a composite cantilevered aluminum beam has been conducted. The subject of the study consists of two plain aluminum elements bonded with polymer adhesive of different thickness. It has been proven in the previous study that this kind of material has high damping properties. During an experimental investigation, value of damping ratios have been obtained. The aim of a numerical...
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A Quantitative Investigation of Dislocation Density in an Al Matrix Composite Produced by a Combination of Micro-/Macro-Rolling
PublicationAn aluminum matrix composite with dispersed carbon nanotubes (CNTs) was produced via flake powder metallurgy using a micro-rolling process and vacuum hot pressing (VHP), followed by conventional rolling using a macro-rolling process. The microstructure and mechanical properties of the produced composites were studied. In addition, a new quantitative model was introduced to study the dislocation density based on the microstructural...
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Accurate and continuous adhesive fracture energy determination using an instrumented wedge test
PublicationThe wedge test and the related double cantilever beam test are practical methods of assessing structural adhesive fracture energy. In the former, and to a lesser extent the latter, a recognised problem is the difficulty of following the length of the growing crack, required to calculate fracture energy with any accuracy. We present a novel method of measurement of crack length that has the advantages of being accurate and allowing...
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Formation and Growth of the Crack in Bonded Joints Under Mode I Fracture: Substrate Deflection at Crack Vicinity
PublicationAdhesive bonding is now commonly used in aircraft, cars, boats, etc. In these applications, thin panels are often bonded. In such thin structures, heterogeneous mechanical loading along the bondline edge (or potential crack front), is likely to arise due to 3D structural effects. The crack front and its vicinity is a special region, in that it is where structural properties of the adherend material meet those of the adhesive (discontinuity)....
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Dirac fermions and possible weak antilocalization in LaCuSb2
PublicationLayered heavy-metal square-lattice compounds have recently emerged as potential Dirac fermion materials due to bonding within those sublattices. We report quantum transport and spectroscopic data on the layered Sb square-lattice material LaCuSb2. Linearly dispersing band crossings, necessary to generate Dirac fermions, are experimentally observed in the electronic band structure observed using angle-resolved photoemission spectroscopy,...
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Weakly Hydrated Solute of Mixed Hydrophobic–Hydrophilic Nature
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in studies of solvation phenomena in aqueous solutions. Concurrently, density functional theory calculations and ab initio molecular dynamics simulations deliver the solvation shell picture at the molecular detail level. The mentioned techniques allowed us to gain insights into the structure and energy of the hydrogen bonding network of water molecules around methylsulfonylmethane...
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Enhancing the Seismic Resistance of Columns by GFRP Confinement Using Flexible Adhesive-Experimental Study
PublicationIn this paper, the results of two experiments, focused on testing the effectiveness of a method of enhancing the seismic (dynamic) resistance of masonry columns with the use of flexible polymer adhesive, are shown. The first experiment was devoted to investigate the damping properties of a polymer working between two stiff layers, whereas the aim of the second one was to verify if the identified damping properties of the polymer...
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Intermolecular Hydrogen Bonding Directed by Aryl–Perfluoroaryl π–π Stacking Interactions
PublicationThe crystal structures of five compounds capable of forming self-complementary hydrogen bonds but crystallizing as catemers or creating more complex crystal structures were compared with their complexes prepared by cocrystallization with perfluoroaryl compounds. The results of X-ray diffraction revealed that in all the cases the π–π stacking interactions caused reorganization of hydrogen bonds and induced creation of the expected...
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Topochemical, Single‐Crystal‐to‐Single‐Crystal [2+2] Photocycloadditions Driven by Chalcogen‐Bonding Interactions
PublicationThe face-to-face association of (E)-1,2-di(4-pyridyl)ethylene (bpen) molecules into rectangular motifs stabilized for the first time by chalcogen bonding (ChB) interactions is shown to provide photoreactive systems leading to cyclobutane formation through single-crystal-to-single-crystal [2+2] photodimerizations. The chelating chalcogen bond donors are based on original aromatic, ortho-substituted bis(selenocyanato)benzene derivatives...
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Propensity of salicylamide and ethenzamide cocrystallization with aromatic carboxylic acids
PublicationThe cocrystallization of salicylamide (2-hydroxybenzamide, SMD) and ethenzamide (2-ethoxybenzamide, EMD) with aromatic carboxylic acids was examined both experimentally and theoretically. The supramolecular synthesis taking advantage of the droplet evaporative crystallization (DEC) technique was combined with powder diffraction and vibrational spectroscopy as the analytical tools. This led to identification of eleven new cocrystals...
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New Tetragonal ReGa5(M) (M = Sn, Pb, Bi) Single Crystals Grown from Delicate Electrons Changing
PublicationSingle crystals of the new Ga-rich phases ReGa~5(Sn), ReGa~5(Pb) and ReGa~5(Bi) were successfully obtained from the flux method. The new tetragonal phases crystallize in the space group P4/mnc (No. 128) with vertex-sharing capped Re2@Ga14 oblong chains. Vacancies were discovered on the Ga4 and Ga5 sites, which can be understood as the direct inclusion of elemental Sn, Pb and Bi into the structure. Heat capacity measurements were...
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<i>N,N,N</i>-Trimethyl-N-(methyl 5-deoxy-2,3-<i>O</i>-isopropylidene-β-D-ribofuranosid-5- yl)ammonium 4-methylbenzenesulfonate sesquihydrate.
PublicationThe structure of the title compound, [C12H24NO4][C7H7O3S]·1.5H2O, contains alternating layers parallel to (001) of hydrophobic and polar character, stabilized by C-H...O hydrogen bonding. The furan ring adopts an envelope conformation with the C(OMe) atom as the flap, and the dioxolane ring is twisted about one of the O-C(methine) bonds. A comparison to related compounds is presented. The tosylate-O atoms were disordered over two...
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Fracture in composite/aluminium joints of variable adhesive properties
PublicationA strain gauge technique recently developed with the wedge test, for estimating crack length and, thus, the fracture energy of structural adhesive bonding, has been employed on a system in which one adherend had two types of surface treatment. Simple polishing and polishing with subsequent sandblasting were the treatments used, with a distinct straight line, perpendicular to the sample edges, separating the two. Despite the clear-cut...
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Optimisation and field assessment of poroelastic wearing course bond quality
PublicationCompared to typical asphalt mixtures, poroelastic mixtures are characterised by high porosity and high flexibility, which are desirable for traffic noise reduction. However, the same properties increase the risk of debonding from the lower layer, which is a significant source of premature damage. The study investigates which of the factors – tack coat agent, type and texture of the lower layer – have the greatest impact on interlayer...
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Non-Destructive Diagnostics of Concrete Beams Strengthened with Steel Plates Using Modal Analysis and Wavelet Transform
PublicationExternally bonded reinforcements are commonly and widely used in civil engineering objects made of concrete to increase the structure load capacity or to minimize the negative effects of long-term operation and possible defects. The quality of adhesive bonding between a strengthened structure and steel or composite elements is essential for effective reinforcement; therefore, there is a need for non-destructive diagnostics of adhesive...
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublicationThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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COMPOSITE MATERIAL SELECTION FOR A PATIENT TRANSFER ASSIST DEVICE
PublicationLaminates - layered composites containing at least two elements (matrix and reinforcement) widely used in industry have also found their usage in medicine. Their main feature is the ability to modify the material in order to obtain the required properties. Depending on the needs, we can modify reinforcement, type of resin or the method of bonding substrates. Commonly used fibers are: carbon fiber, glass and aramid fibers; resins...
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Damage Imaging in Lamb Wave-Based Inspection of Adhesive Joints
PublicationAdhesive bonding has become increasingly important in many industries. Non-destructive inspection of adhesive joints is essential for the condition assessment and maintenance of a structure containing such joints. The aim of this paper was the experimental investigation of the damage identification of a single lap adhesive joint of metal plate-like structures. Nine joints with different defects in the form of partial debonding...