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Search results for: xrd molecular structures
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Cellular and molecular basis of thyroid autoimmunity
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Molecular structure and electrochemical properties of alkyldithiocarbamates.
PublicationZastosowano klasyczne metody elektroanalityczne do badania właściwości redoks ditiokarbaminianów litu w środowisku dimetylosulfotlenku. Użyto elektrody z platyny i węgla szklistego. Badane związki zsyntezowano z N,N'-dimetyloetylenodiaminy, do której podstawiono jedną lub dwie grupy ditiokarbonylowe na drodze reakcji z CS2 w środowisku alkalicznym. Stwierdzono, że elektrochemiczne utlenianie ditiokarbaminianów przebiega z udziałem...
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Molecular modelling of a psychrophilic β-galactosidase
PublicationAntarktyczny szczep, gram-ujemnych bakterii, wyizolowanych z przewodu pokarmowego kryla z gatunku Thyssanoessa macrura, sklasyfikowany na podstawie analizy sekwencji nukleotydowej geny 16S rDNA jako Pseudoalteromonas sp. 22b jest producentem wewnątrzkomórkowej zimnolubnej beta-galaktozydazy. Ponieważ enzym ten wykazuje wysoką aktywność katalityczną w zakresie temperatur od 0 do 30 stC, stanowi on atrakcyjny biokatalizator, użyteczny...
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Knowledge-based performance-driven modeling of antenna structures
PublicationThe importance of surrogate modeling techniques in the design of modern antenna systems has been continuously growing over the recent years. This phenomenon is a matter of practical necessity rather than simply a fashion. On the one hand, antenna design procedures rely on full-wave electromagnetic (EM) simulation tools. On the other hand, the computational costs incurred by repetitive EM analyses involved in solving common tasks...
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Evaluation of propagation parameters of open guiding structures with the use of complex root finding algorithms
PublicationAn efficient complex root tracing algorithm is utilized for the investigation of electromagnetic wave propagation in open guiding structures. The dispersion characteristics of propagated and leaky waves are calculated for a couple of chosen waveguides. The efficiency of the root tracing algorithm is discuses and compared to a global root finding algorithm.
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THE APPLICATION OF PHENOMENOLOGICAL METHODOLOGY FOR DESIGNING PILE FOUNDATION IN PORT STRUCTURES
PublicationIt is of utmost importance in the design process that a suitable, safe and concurrently economic solution be chosen. Issues connected with foundations require adopting a special approach. Soil is a composite medium, and it is essential to describe as precisely as possible the interaction taking place between the subgrade and the structure. There are many design methods of pile foundation that are based on in-situ test of soils....
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Synthesis and Characterization of Poly(zwitterionic) Structures for Energy Conversion and Storage
PublicationZwitterions are unique class of molecules that possess two functional groups bearing electric charges, one positive and second negative. This setup results in peculiar properties such as high water retention and anti-fouling capability. Therefore, zwitterionic coatings and gels are commonly applied in e.g. biosensing and bioelectronic devices. Despite those applications, there are other perspectives for zwitterionic materials....
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Molecular dynamics study of the influence of calcium ions on the conformation of gelsolin S2 domain
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Endothelial dysfunction due to eNOS uncoupling: molecular mechanisms as potential therapeutic targets
PublicationNitric oxide (NO) is one of the most important molecules released by endothelial cells, and its antiatherogenic properties support cardiovascular homeostasis. Diminished NO bioavailability is a common hallmark of endothelial dysfunction underlying the patho‑ genesis of the cardiovascular disease. Vascular NO is synthesized by endothelial nitric oxide synthase (eNOS) from the substrate L‑arginine (L‑Arg), with tetrahydrobiopterin...
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Condition of Reinforced Concrete Structures and Their Degradation Mechanism at the Former Auschwitz Concentration and Extermination Camp
PublicationThis paper presents the results of investigations on reinforced concrete structures present in the former Auschwitz I and Auschwitz II-Birkenau concentration and extermination camp. Field inspection employing the non-destructive method of reinforcement potential measurement according to the ASTM-C 876–15 standard, followed by laboratory investigations performed on genuine historic reinforced concrete samples collected from the...
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Investigation of sweet substances of different molecular structure by potentiometric taste sensor with all solid state electrodes
PublicationA five channel potentiometric taste sensor consisting of an array of All Solid State Electrodes (ASSESs) with different lipid-polymer membranes has been developed. The electrodes are constructed of glassy carbon discs with electrochemically deposited poly(3,4-ethylenedioxythiophene) (PEDOT) acting as ion to electron transducer. The outer layer of the electrode is lipid-polymer membrane. Lipid substances immobilized in PVC membranes...
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Efficient analysis of structures with rotatable elements using model order reduction
PublicationThis paper presents a novel full-wave technique which allows for a fast 3D finite element analysis of waveguide structures containing rotatable tuning elements of arbitrary shapes. Rotation of these elements changes the resonant frequencies of the structure, which can be used in the tuning process to obtain the S-characteristics desired for the device. For fast commutations of the response as the tuning elements are rotated, the...
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Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublicationReverse transcriptase (RT) inhibitors are currently used to treat human immunodeficiency virus (HIV)-1 infections. In this work, novel triethylamine derivatives were designed and studied by rigid and flexible docking and molecular dynamics (MD) approaches. An apo form of HIV-1 RT was also studied by MD simulation to analyze comparative response of protein in ligand-bound and ligand-unbound forms. Among newly designed HIV-1 RT inhibitors,...
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Molecular mechanism(s) of regulation(s) of c-MET/HGF signaling in head and neck cancer
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Molecular identification and genotyping of Staphylococci: genus, species, strains, colnes, lineages, and interspecies exchanges
PublicationStaphylococci are increasingly recognized as etiological agents of many opportunistic human and animal infections, emphasizing the need for a rapid and accurate identification, even to a genotypical level of these bacteria. In the recent years, there has been a significant progress in typing and phylogenetic study of Staphylococcus species. Here, we describe molecular methods used in taxonomy as well as staphylococci characterization....
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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
PublicationGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet....
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Crystal structures of the DsbG disulfide isomerase reveal an unstable disulfide
PublicationDsb proteins control the formation and rearrangement of disulfide bonds during the folding of secreted and membrane proteins in bacteria. DsbG, a member of this family, has disulfide bond isomerase and chaperone activity. Here, we present two crystal structures of DsbG at 1.7- and 2.0-Angstrom resolution that are meant to represent the reduced and oxidized forms, respectively. The oxidized structure, however, reveals a mixture...
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Crystal structures of eight- and ten-membered cyclic bisanisylphosphonothioyl disulfanes and comparison with their P-ferrocenyl analogues
PublicationTwo new crystal structures of eight- and ten-membered cyclic bisanisylphosphonothioyl disulfanes, namely 2,5-bis(4-methoxyphenyl)-1,6,3,4,25,55- dioxadithiadiphosphocane-2,5-dithione, C16H18O4P2S4, and 2,5-bis(4-methoxyphenyl)-1,6,3,4,25,55-dioxadithiadiphosphecane-2,5-dithione, C18H22O4P2S4, have been determined and compared to structures of the ferrocenyl analogues. The eight-membered rings have similar conformations (TBC) but...
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A New Adaptive Method for the Extraction of Steel Design Structures from an Integrated Point Cloud
PublicationThe continuous and intensive development of measurement technologies for reality modelling with appropriate data processing algorithms is currently being observed. The most popular methods include remote sensing techniques based on reflected-light digital cameras, and on active methods in which the device emits a beam. This research paper presents the process of data integration from terrestrial laser scanning (TLS) and image data...
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Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublicationHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
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Mechanical properties for preliminary design of structures made from PVC coated fabric
PublicationIn this paper, laboratory tests necessary for the identification of non-linear elastic immediate properties of the PVC coated polyester fabric (like AF 9032) are described. The material parameters are specified on the basis of the uniaxial tensile tests in the warp and weft directions as well as on the base of the biaxial tensile tests. For the identification process techniques based on the least squares method are used. The authors...
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Low-cost multi-objective design of compact microwave structures using domain patching
PublicationA good compromise between size and electrical performance is an important design consideration for compact microwave structures. Comprehensive information about size/performance trade-offs can be obtained through multi-objective optimization. Due to considerable electromagnetic (EM) cross-couplings in highly compressed layouts, the design process has to be conducted at the level of high-fidelity EM analysis which is computationally...
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Hybrid Finite Element Method Development for Offshore Structures’ Calculation with the Implementation of Industry Standards
PublicationIn the design process of offshore steel structures, it is typical to employ commercial calculation codes in which simulation and evaluation of results are performed on the basis of the available standards (e.g. API, DNV, Lloyds). The modeling and solution rely on finite element methods and cover the simulation of the structure’s properties along with the influence of the marine environment – sea currents, wave and wind loading,...
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Tolerance Optimization of Antenna Structures by Means of Response Feature Surrogates
PublicationFabrication tolerances and other types of uncertainties, e.g., the lack of precise knowledge of material parameters, have detrimental effects on electrical and field performance of antenna systems. In the case of input characteristics these are particularly noticeable for narrow- and multi-band antennas where deviations of geometry parameters from their nominal values lead to frequency shifts of the operating frequency bands. Improving...
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New PCR test for detection of Candida glabrata based on the molecular target chosen by the RAPD technique
PublicationRapid, reliable diagnosis is a necessary condition for the successful treatment of infections. Such diagnostic assays are continually being developed. #e paper presents a method for selecting the molecular target for PCR-based diagnostics based on the comparison of RAPD patterns. A sequence encoding Candida glabrata CBS138 hypothetical protein was selected. The limit of detection for PCR and real-time PCR reactions with DNA extracted...
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Analysis of graphene multi-strip planar guiding structures with the use of spectral domain approach
PublicationSpectral domain approach is modified and used to analyze some simple structures containing graphene strips. The modification is simple and concerns the Green’s function only. Moreover, the method is combined with the recently published root finding algorithms, which significantly improve the efficiency of the analysis. The results obtained for a simple guiding structure is verified and the field displacement effect is confirmed.
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublicationMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Time-of-flight electron scattering from molecular hydrogen: Benchmark cross sections for excitation of the X1Σ+g→b3Σ+u transition
PublicationThe electron impact X1Σ+g to b3Σ+u transition in molecular hydrogen is one of the most important dissociation pathways to forming atomic hydrogen atoms, and is of great importance in modeling astrophysical and industrial plasmas where molecular hydrogen is a substantial constituent. Recently it has been found that the convergent close-coupling (CCC) cross sections of Zammit et al. [Phys. Rev. A 95, 022708 (2017)] are up to a factor...
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Efficient model order reduction for FEM analysis of waveguide structures and resonators
PublicationAn efficient model order reduction method for three-dimensional Finite Element Method (FEM) analysis of waveguide structures is proposed. The method is based on the Efficient Modal Order Reduction (ENOR) algorithm for creating macro-elements in cascaded subdomains. The resulting macro-elements are represented by very compact submatrices, leading to significant reduction of the overall number of unknowns. The efficiency of the model...
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Modeling of the M X-ray line structures for tungsten and L X-ray line structures for molybdenum
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Slow-wave resonant structures in branch-line coupler miniaturization: a case study
PublicationA case study of novel slow-wave resonant structures dedicated to efficient microstrip branch-line coupler size reduction has been presented. A compact 3-dB branch-line coupler has been designed to mimic the performance of its conventional counterpart, simultaneously demonstrating a substantial 88% surface area reduction. The vital usefulness of the approach in the process of microstrip line abbreviation has been experimentally...
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Silver complexes stabilized by large silanethiolate ligands – crystal structures and luminescence properties
PublicationBulky silanethiolate and disiladithiolate ligands were applied to synthesize one mononuclear and three trinuclear silver complexes including two cyclic “microclusters” and a linear tri-nuclear silanethiolate complex. All obtained compounds are characterized by X-ray diffraction and FT-IR. NMR and emission spectroscopies were used where possible. The first trinuclear anionic silver thiolate is structurally characterized. The influence...
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Computationally Efficient Design Optimization of Compact Microwave and Antenna Structures
PublicationMiniaturization is one of the important concerns of contemporary wireless communication systems, especially regarding their passive microwave components, such as filters, couplers, power dividers, etc., as well as antennas. It is also very challenging, because adequate performance evaluation of such components requires full-wave electromagnetic (EM) simulation, which is computationally expensive. Although high-fidelity EM analysis...
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The Product of Matrix Metalloproteinase Cleavage of Doxorubicin Conjugate for Anticancer Drug Delivery: Calorimetric, Spectroscopic, and Molecular Dynamics Studies on Peptide–Doxorubicin Binding to DNA
PublicationMatrix metalloproteinases (MMPs) are extracellular matrix degradation factors, promoting cancer progression. Hence, they could provide an enzyme-assisted delivery of doxorubicin (DOX) in cancer treatment. In the current study, the intercalation process of DOX and tetrapeptide-DOX, the product of the MMPs' cleavage of carrier-linked DOX, into dsDNA was investigated using stationary and time-resolved fluorescence spectroscopy, UV-Vis...
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Crystal and electronic structures of Ni(II) silanethiolates containing flexible diamine ligands
PublicationFive nickel(II) complexes containing aliphatic diamines and tri-tert-butoxysilanethiolate ligand have been synthesized for the purpose of studying their structural, spectral (IR, UV–Vis, HF EPR) and thermal properties. Complexes (1)–(5) have been prepared in high yield by reactions of [Ni{SSi(OtBu)3}2(NH3)(H2O)] with 1.3-propanediamine (L1), 1,6-hexanediamine (L2), or 1,7-heptanediamine (L3). The X-ray structures were determined...
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DEM investigations of two-dimensional granular vortex- and anti-vortex- structures during plane strain compression.
PublicationDEM investigations of two-dimensional granular vortex- and anti-vortex- structures during plane strain compression.
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Hybrid Finite Element Method Development for Offshore Structures’ Calculation with the Implementation of Industry Standards
PublicationIn the design process of offshore steel structures, it is typical to employ commercial calculation codes in which simulationand evaluation of results are performed on the basis of the available standards (e.g. API, DNV, Lloyds). The modelingand solution rely on finite element methods and cover the simulation of the structure’s properties along with the influenceof the marine environment – sea currents, wave...
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Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
PublicationWe present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss...
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Expedited Yield-Driven Design of High-Frequency Structures by Kriging Surrogates in Confined Domains
PublicationUncertainty quantification is an important aspect of engineering design, also pertaining to the development and performance evaluation of high-frequency structures systems. Manufacturing tolerances as well as other types of uncertainties, related to material parameters (e.g., substrate permittivity) or operating conditions (e.g., bending) may affect the characteristics of antennas or microwave devices. For example, in the case...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublicationA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublicationThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Monitoring of metal structures with the dynamic methods
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Unusual structures of Mg2F5- superhalogen anion
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Geodesic monitoring of tower and mast structures
PublicationW artykule przedstawiono obciążenia jakim są poddawane konstrukcje wieżowe i masztowe. Opisano zakres oraz wymagania dotyczące pomiarów geodezyjnych przeprowadzanych w czasie eksploatacji konstrukcji smukłych. Wskazano metody pomiaru oraz zaprezentowano niektóre sposoby pomiaru w praktyce. Zamieszczono wyniki pomiarów przemieszczeń elektrowni wiatrowej o mocy 2 MW i wysokości elementu wsporczego 80 m oraz zaprezentowano pomiary...
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Structural Dynamics and Stability of Composite Structures
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Selected problems of stability of steel structures.
PublicationW pracy przedstawiono wyniki badań dotyczących stateczności wybranych konstrukcji stalowych. Prezentowane rozważania są oparte na klasycznych założeniach teorii prętów cienkościennych o nieodkształcalnym przekroju poprzecznym. Wyznaczono pierwszą wariację sił krytycznych pręta cienkościennego o bisymetrycznym otwartym przekroju poprzecznym uwzględniając następujące zmienne projektowe: ⎯wymiary przekroju poprzecznego, ⎯ charakterystyki...
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Modal diagnostics of civil engineering structures.
PublicationKsiążka dotyczy zastosowania analizy modalnej do diagnostyki konstrukcji budowlanych.
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Geosynthetics tests in hydrotechnical structures design
PublicationW celu właściwego stosowania w konstrukcjach budowlanych (w tym również hydrotechnicznych)geosyntetyków - zarówno przepuszczalnych (geotekstylia i wyroby pokrewne) jak i nieprzepuszaczalnych (geomembrany i kompozyty uszczelniające), bardzo ważne jest wcześniejsze poddawanie go odpowiednim badaniom, których procedura musi być ściśle powiązana z późniejszym przeznaczeniem geomateriału i uwzględniać warunki, w jakich materiał będzie...
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Development of quay structures for container harbour .
PublicationPrace poświęcono nowym rozwiązaniom konstrukcyjnym nabrzeży przeznaczonym do przeładunku kontenerów. Zwrócono przy tym głównie uwagę na spełnienie warunków stateczności w przypadku występowania dużych prędkości strumieni zaśrubowych wywołanych napędami statków podczas ich manewrowania.
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Strengthening of structures by shock transmission units.
PublicationCelem niniejszego artykułu jest analiza możliwości zastosowania tzw. przenośników drgań do wzmacniania konstrukcji budowlanych (w tym mostowych) narażonych na oddziaływania dynamiczne takie jak: wiatr, siły hamowania pojazdów czy trzęsienia ziemi.