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Wyniki wyszukiwania dla: XRD MOLECULAR STRUCTURES
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Comparative molecular modelling of biologically active sterols
PublikacjaMembrane sterols are targets for a clinically important antifungal agent – amphotericin B. The relatively specific antifungal action of the drug is based on a stronger interaction of amphotericin B with fungal ergosterol than with mammalian cholesterol. Conformational space occupied by six sterols has been defined using the molecular dynamics method to establish if the conformational features correspond to the preferential interaction...
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Structural investigations of nitrided Nb2O5 and Nb2O5-SiO2 sol-gel derived films
PublikacjaPraca zawiera badania struktury azotowanych warstw Nb2O5-SiO2 (o różnym stosunku molowym Nb2O5/SiO2)otrzymanych metodą zol-żel. Azotowanie przeprowadzono w różnych temperaturach z zakresu 800-1200C. W wyniku azotowania w warstwach powstają metaliczne granule NbN w amorficznej matrycy SiO2. Przemiany strukturalne zachodzące podczas azotowania badano metodą dyfrakcjii rentgenowskiej (XRD), rentgenowską spektroskopią fotoelektronów...
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Preparation of silver nanoparticles with controlled particle size
PublikacjaNanocząstki srebra wykazują zdolność absorpcji promieniowania widzialnego, która jest efektem istnienia powierzchniowego plazmonu. W zależności od kształtu i wielkości cząstek obserwuje się różną barwę koloidów srebra. W wyniku przeprowadzonych badań otrzymano nanocząstki srebra metodą chemicznej redukcji. Zaobserwowano wpływ rodzaju reduktora (kwas askorbinowy, borowodorek sodu), stabilizatora (PVP, PVA) oraz prekursora srebra...
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Pr-doped TiO2: The effect of metal content on photocatalytic activity
PublikacjaThe Pr-TiO2 nanoparticles were prepared by using the sol-gel method. As-prepared samples were characterized by BET measurements, X-ray powder diffraction analysis (XRD) and UV-Vis spectra. Visible and ultraviolet light photocatalytic activity of the sample was studied by photodegradation of phenol while considering the influence of the dopant concentration. TiO2 doped with 0.25 mol% of praseodymium showed the highest photocatalytic...
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Structural and mechanical properties of hydroxyapatite coatings formed by ion-beam assisted deposition
PublikacjaThe ion-beam assisted deposition (IBAD) is an advanced method capable of producing crystalline coatings at low temperatures. We determined the characteristics of hydroxyapatite Ca10(PO4)6(OH)2 target and coatings formed by IBAD using X-ray photoemission spectroscopy (XPS), X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM) and energy dispersive X-ray (EDX). The composition of the coatings'...
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Effect of Variation of Hard Segment Content and Graphene-Based Nanofiller Concentration on Morphological, Thermal, and Mechanical Properties of Polyurethane Nanocomposites
PublikacjaThis study describes the development of a new class of high-performance polyurethane elastomer nanocomposites containing reduced graphene oxide (RGO) or graphene nanoplatelets (GNP). Two types of polyurethane elastomers with different contents of hard segments (HS) were used as a polymer matrix. The developed nanocomposites were characterized by thermal analysis (DSC, TG), dynamic mechanical testing (DMA), hardness testing, mechanical...
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ALTERNATIVE, DIRECT SYNTHESIS METHOD OF THE CERAMIC SOLID SOLUTIONS BASED ON BaTiO3 THROUGH A HIGH ENERGY BALL MILLING
PublikacjaPolycrystalline samples BaTiO3 and the solid solutions Ba0.9Sr0.1TiO3, Ba0.9Sr0.1Ti0.9Sn0.1O3, Ba0.9Sr0.1Ti0.8Sn0.2O3 were obtained by means of a mechanochemical treatment based on the high-energy ball milling technique and next a high temperature solid state reaction method. The influence of synthesis condition on microstructural, dielectric and ferroelectric properties of obtained solid solutions were investigated. The structure...
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Diatoms Biomass as a Joint Source of Biosilica and Carbon for Lithium-Ion Battery Anodes
PublikacjaThe biomass of one type cultivated diatoms (Pseudostaurosira trainorii), being a source of 3D-stuctured biosilica and organic matter—the source of carbon, was thermally processed to become an electroactive material in a potential range adequate to become an anode in lithium ion batteries. Carbonized material was characterized by means of selected solid-state physics techniques (XRD, Raman, TGA). It was shown that the pyrolysis...
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Tailoring Physicochemical Properties of V2O5 Nanostructures: Influence of Solvent Type in Sol-Gel Synthesis
PublikacjaThe influence of different solvents, including aqueous and nonaqueous types, on the physicochemical properties of V2O5 nanostructures was thoroughly investigated. Various characterization techniques, such as XRD, XPS, FTIR, Raman spectroscopy, UV-vis DRS, SEM, TEM, and BET, were employed to analyze the obtained materials. Additionally, the adsorption properties of the synthesized V2O5 nanostructures for methylene blue were examined,...
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DNA G-quadruplex structures obtained through MD-based folding procedure
Dane BadawczeThe dataset contains structures of DNA G-quadruplexes (G4s), obtained through steered molecular dynamics simulations, for 128 oligonucleotides capable of forming 3- and 2-tetrad G4s. The general sequence of the oligonucleotides is GxTiGxTjGxTkGx, where x = 3 or 2 for 3- and 2-tetrad G4s, respectively, while i, j, and k vary independently from 1 to 4,...
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublikacjaParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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Wytwarzanie i modyfikacja powierzchni porowatych struktur tytanowych przeznaczonych na implanty
PublikacjaCelem pracy było wytworzenie stopu Ti-13Nb-13Zr z wykorzystaniem technologii selektywnego topienia laserowego (SLM) oraz jego biofunkcjonalizacja za pomocą utleniania mikrołukowego (MAO), a następnie określenie wpływu parametrów procesowych na właściwości otrzymanych materiałów pod kątem ich zastosowania na implanty. Oceniono wpływ napięcia, natężenia i czasu procesu MAO przeprowadzanego w elektrolicie zawierającym wapń i fosfor...
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Building Structures and Technologies (fall/winter 2024/2025)
Kursy OnlineKurs dot. przedmiotu Building Structures and Technologies dla studentów V sem. inż. na kierunku Architektura.
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublikacjaMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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Antimicrobial molecular nanocarrier–drug conjugates
PublikacjaMany antimicrobial drugs are poorly active against pathogenic microbes causing intracellular infections, such as Mycobacterium tuberculosis or Plasmodium falciparum. On the other hand, several known antimicrobial agents are not effective enough because of their limited cellular penetration. A common feature of both challenges is the inability of an active agent to cross the biological membrane(s). One of the possible approaches...
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Electrical conductivity of NbN-SiO2 films obtained by ammonolysis of Nb2O5-SiO2 sol-gel derived coatings
PublikacjaW pracy przedstawiono badania przewodnictwa elektrycznego (w zakresie 5-280K) warstw NbN-SiO2 o grubości 450 nm. Warstwy uzyskano poprzez azotowanie otrzymanych metodą zol-żel warstw Nb2O5-SiO2, o różnym stosunku molowym Nb2O5/SiO2. Azotowanie takich warstw w temperaturze 1200C prowadzi do otrzymania metalicznych granul NbN w amorficznej matrycy SiO2. Struktura warstw była badana mikroskopem sił atomowych (AFM) oraz metodą dyfrakcji...
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Luminescent properties of Ln3+ doped tellurite glasses containing AlF3
PublikacjaThe low-phonon energy tellurite glasses TeO2-BaO-Bi2O3 and TeO2-BaO-Bi2O3-AlF3 triply doped with Eu3+, Tb3+, Tm3+ ions in two different molar ratios were synthesized using melt-quenching technique. Their structure and luminescence properties were widely investigated by X-ray Diffraction (XRD), Differential Scanning Calorimetry (DSC), Fourier Transform Infrared Spectroscopy (FTIR) and Photoluminescence Spectroscopy (PL). The luminescence...
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Luminescence properties of Eu3+ and Tb3+ doped silica-based xerogels
PublikacjaPure SiO2 xerogels and SiO2 xerogels containing SrF2: Eu3+/: Tb3+ crystals were prepared using sol-gel method. Luminescent spectra showed excitation and emission peaks characteristic to Eu3+ and Tb3+ 4f - 4f transitions. ET Tb3+→Eu3+ has been observed. XRD pattern of SiO2 matrix confirmed lack of long range order. Patterns of SiO2-SrF2:Eu3+ and SiO2-SrF2:Tb3+ showed peaks corresponding to SrF2. SEM images have shown agglomerates...
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The influence of thermal conditions on V2O5 nanostructures prepared by sol-gel method
PublikacjaThis work presents the result of structure investigations ofV 2O5 nanorods grown from thin films and powders prepared by sol-gel method. To examine the best temperature of nanorods crystallization, thin films deposited by spin-coating method on quartz glass or silicon substrates and bulk xerogel powders were annealed at various temperatures ranging from 100∘C to 600∘C. The structure of the samples was characterized by X-ray diffraction...
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Nonlinear and linear impedance of bismuth vanadate ceramics and its relation to structural properties
PublikacjaThe nonlinear and linear electrical properties, topography, and microstructure of bismuth-vanadate ceramics, were studied. The structurewas observed with the use of X-ray diffraction (XRD), scanning electronmicroscopy (SEM), atomic force microscopy (AFM) and confocal microscopy methods. The obtained results showed that ceramic is porous. Two phase transitionswere determinedwith the use of DSC measurements. The linear and nonlinear ac...
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Application of vibrational spectroscopy, thermal analyses and X-Ray diffraction in the rapid evaluation of the stability in solid-state of ranitidine, famotidine and cimetidine
PublikacjaThis paper reports the study on applicability of Fourier transform infrared (FTIR), near-infrared (NIR) and Raman spectroscopy, differential scanning calorimetry (DSC) and X-ray diffraction (XRD) for the estimation of the chemical stability and photostability of histamine H2-receptor antagonist substances. Ranitidine hydrochloride (RAN), famotidine (FAM) and cimetidine (CIM) were tested and differences in sensitivity were measured...
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Silver-doped TiO2 prepared by microemulsion method: surface properties, bio- and photoactivity
PublikacjaOtrzymane fotokatalizatory typu Ag-TiO2 wykazywały wyższą aktywność w reakcjach fotodegradacji fenolu w obecności promieniowania z zakresu UV oraz światła widzialnego w porównaniu z komercyjnym katalizatorem Degussa P25 oraz czystym niedomieszkowanym TiO2, otrzymanym w mikroemulsji woda-AOT-cykloheksan. Powierzchnia właściwa (BET) otrzymanych katalizatorów wynosiła od 100 do 160 m2/g. Na podstawie analizy rentgenowskiej (XRD) stwierdzono,...
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Novel inorganic xerogels doped with CaWO 4 :xDy: Synthesis, characterization and luminescence properties
PublikacjaA series of novel phosphors based on silica xerogel doped with CaWO4:xDy(III) with various concentration of dysprosium ion was synthesized over a temperature of 800 C. The thermal analysis, XRD measurement and spectroscopic investigations of these materials are presented in this study. Steady state luminescence, luminescence excitation spectra as well as emission spectra have been measured. Under the ultraviolet light, the prepared...
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Design and Application of Magnetic Photocatalysts for Water Treatment. The Effect of Particle Charge on Surface
PublikacjaCore-interlayer-shell Fe3O4/SiO2/TiO2, CoFe2O4/SiO2/TiO2 and BaFe12O19/SiO2/TiO2 magnetic photocatalysts were obtained. A water-in-oil microemulsion system with suitable surfactants was used for functionalization of the magnetic core with silica interlayer and TiO2-based photocatalyst. Uncoated and coated particles were characterized by electrophoretic meaurements, X-ray diffractometry (XRD), scanning electron microscopy (SEM),...
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Effect of MAO coatings on cavitation erosion and tribological properties of 5056 and 7075 aluminum alloys
PublikacjaTwo ceramic coatings have been applied on 5056 and 7075 aluminum alloy by microarc oxidation (MAO) technology. The mass losses, surface morphologies and the phase constituents of the MAO coatings before and after cavitation tests were examined by means of digital scales, scanning electron microscopy (SEM) and X-ray diffraction (XRD), respectively. In order to assess the impact of the mechanical properties of the surface layer on...
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Electrolytic deposition of reactive element thin films on Crofer 22 APU and evaluation of the resulting high-temperature corrosion protection properties at 700 °C–900 °C
PublikacjaThis article presents electrolytic deposition of thin Rare Earth (RE) coatings on Crofer 22 APU stainless steel substrates for high temperature applications, such as interconnects in solid oxide cell stacks. The deposition of coatings based on yttrium-, gadolinium-, lanthanum-, and cerium nitrates is discussed. The high temperature corrosion properties of surface-modified steels were examined using thermogravimetry and electrical...
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The effect of Sr and Mg substitutions on structure, mechanical properties and solubility of fluorapatite ceramics for biomedical applications
PublikacjaIonic substitutions play important role in the modifications of biological apatites. Recently, attention has been focused on the co-doping effects on the functional properties of apatite-based biomaterials. In this research work, the dense samples of fluorapatites, Ca10(PO4)6F2 and Ca8MgSr(PO4)6F2, were produced after sintering at 1250 °C for 6 h in air. Structural characterization carried out with XRD, IR, Raman and SEM, confirmed...
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A Simple Replica Method as the Way to Obtain a Morphologically and Mechanically Bone-like Iron-Based Biodegradable Material
PublikacjaPorous iron-based scaffolds were prepared by the simple replica method using polyurethane foam as a template and applying the sintering process in a tube furnace. Their surface morphology was characterized using scanning electron microscopy (SEM) and phase homogeneity was confirmed using X-ray diffraction (XRD). Corrosion behavior was determined using immersion and potentiodynamic polarization methods in phosphate buffered saline...
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Electrochemical behavior of a composite material containing 3D-structured diatom biosilica
Publikacja3D-structured diatom biosilica mixed with conducting carbon black was investigated as an active electrode material for lithium-ion batteries. Diatom biosilica was obtained by cultivation of the selected diatom species under laboratory conditions. Several instrumental techniques (XRD, FTIR, Raman, SEM-EDX, TGA) were used to characterize the physicochemical properties of applied biosilica. It was evidenced that the prepared new composite...
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WPŁYW METODY SYNTEZY NA WŁAŚCIWOŚCI STRUKTURALNE I KATALITYCZNE ZWIĄZKU Ce0.9Pr0.1O2-δ PODCZAS WYSOKOTEMPERATUROWEJ PRACY W BIOGAZIE
PublikacjaTlenkowe ogniwa paliwowe zasilane biogazem degradują się pod wpływem węgla osadzającego się na anodzie. Aby wyeliminować ten efekt, szuka się warstw katalitycznych, które nałożone na anodę powstrzymują osadzanie się węgla i zmniejszają straty wydajności ogniwa. Związkiem użytym w tym celu jest Ce0,9Pr0,1O2-δ wytworzony dwiema metodami: Pechiniego i metodą strącania z odwróconej emulsji. Aby zbadać wpływ metody syntezy na właściwości...
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Ti-Fe2O3/In2O3 as photoactive material: The role of the substrate in photoelectrochemical water oxidation
PublikacjaThe layers of Ti-Fe2O3/In2O3 were prepared on the different substrates using hydrothermal method: Ti/TiO2 nanotubes, Ti foil, FTO and FTO/TiO2. Materials were characterized using scanning electron microscopy, XRD, Raman, UV-Vis, and X-ray photoelectron spectroscopy and tested as photoanodes for water oxidation under illumination. The formation of heterojunction on the TiO2 nanotubes increases photocurrent of water oxidation at...
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Nuclear Magnetic Resonance data for the synthesis of esterase cleavable antifungal conjugates containing fatty acids as molecular carriers
Dane BadawczeNMR data for novel organic compounds - conjugates composed of C2-18 fatty acid (FA) residues as a molecular carrier and 5-fluorocytosine (5-FC) as an active agent, released upon the action of intracellular esterases on the ester bond between FA and “trimethyl lock” intramolecular linker.
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Models of Structures in Didactics
PublikacjaThe final aim of teaching students subjects, such as structural mechanics, reinforced concrete, and steel structures is to teach them how structures work in a given building as well as to provide them with skills enabling them to calculate and design structures. The behavioral model of the structure, contrary to the architectural model, which focuses mainly on the external form of the building, shows workings from both the static...
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Measurements of Subnanometer Molecular Layers
PublikacjaSelected methods of formation and detection of nanometer and subnanometer molecular layers were shown. Additionally, a new method of detection and measurement with subnanometer resolution of layers adsorbed or bonded to the gate dielectric of the ion selective field effect transistor (ISFET) was presented.
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Molecular Umbrella as A Nanocarrier for Antifungals
PublikacjaA molecular umbrella composed of two O‐sulfated cholic acid residues was applied for the construction of conjugates with cispentacin, containing a “trimethyl lock” (TML) or o‐dithiobenzylcarbamoyl moiety as a cleavable linker. Three out of five conjugates demonstrated antifungal in vitro activity against C. albicans and C. glabrata but not against C. krusei, with MIC90 values in the 0.22–0.99 mM range and were not hemolytic. Antifungal...
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Smart acoustic band structures
PublikacjaSmart acoustic band structures exhibit very interesting and non-standard physical properties due to the periodic nature of their certain characteristic on different scale levels. They manifest mostly in their frequency spectra as socalled frequency band-gaps or stop-bands, what has a great impact on the behaviour of these structures in relation to the propagation of vibro-acoustic signals that can be transmitted through the structures...
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Joints Of Steel Sandwich Structures
PublikacjaSteel sandwich structures are perceived as alternatives to single-skin welded structures in the shipbuilding industry due its advantages like significant reduction of mass in relation to typical single skin structure. However, beside problems with their strength properties itself, applications in real structures requires of solving the problem of joining, both for connection sandwich to sandwich as well as sandwiches to single-shell...
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Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water
PublikacjaIn recent years, deep eutectic solvents (DES) and it’s mixture with water have become more and more attention as green solvents used in chemistry. However, there are only a few theoretical studies on the mechanisms of pure DES and DES-water complex formation. Therefore, the structural properties of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water have been investigated by means of Molecular...
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Optimal shape and stress control of geometrically nonlinear structures with exact gradient with respect to the actuation inputs
PublikacjaThis paper presents an efficient and robust optimization methodology for stress and shape control of actuated geometrically nonlinear elastic structures, applied to 3D trusses. The actuation inputs, modeled as prescribed strains, serve as the optimization variables. The objective is to minimize total actuation while satisfying several constraints: (i) actuation bounds in each actuated element and (ii) target ranges for nodal displacements...
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Hidden Tensor Structures
PublikacjaAny single system whose space of states is given by a separable Hilbert space is automatically equipped with infinitely many hidden tensor-like structures. This includes all quantum mechanical systems as well as classical field theories and classical signal analysis. Accordingly, systems as simple as a single one-dimensional harmonic oscillator, an infinite potential well, or a classical finite-amplitude signal of finite duration...
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Shape and force control of cable structures with minimal actuators and actuation
PublikacjaShape adjustment and stress control can be considered as one of the effective parameters in prestressed cable structures since such structures are widely constructed nowadays due to their characteristics. The assembly errors and applied loads hugely affect the cables’ nodal positions and stress due to their delicacy. The former could disturb the shape, which affects the appearance and the function of the structure. In contrast,...
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Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate (GlcN-6-P) synthase catalyses the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5' diphospho N-acetyl-D-glucosamine (UDPGlcNAc), is an essential substrate for assembly of bacterialand fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which makes it a potential target...
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Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
PublikacjaThe lubrication mechanism in synovial fluid and joints is not yet fully understood. Nevertheless, intermolecular interactions between various neutral and ionic species including large macromolecular systems and simple inorganic ions are the key to understanding the excellent lubrication performance. An important tool for characterizing the intermolecular forces and their structural consequences is molecular dynamics. Albumin...
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Spectroscopic studies of Nb-doped tricalcium phosphate glass-ceramics prepared by sol-gel method
PublikacjaCalcium-phosphate based glasses and glass-ceramics play a crucial role in the tissue engineering development. Apart from their high biocompatibility and excellent ability to undergo varying degrees of resorbability1, they exhibit relatively high bioactivity and due to that they are commonly used as bone and dental implants. A substantial research effort is devoted to improve calcium-phosphate materials physico-chemical properties...
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Molecular level interpretation of excess infrared spectroscopy
PublikacjaInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublikacjaSingle-particle cryogenic electron microscopy (cryo-EM) has revolutionized the field of the structural biology, providing an access to the atomic resolution structures of large biomolecular complexes in their near-native environment. Today’s cryo-EM maps can frequently reach the atomic-level resolution, while often containing a range of resolutions, with conformationally variable regions obtained at 6 Å or worse. Low resolution...
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FRP-based reinforcement coatings of steel with application prospects in ships and offshore structures: a review
PublikacjaLatest research on novel FRP-based anti-corrosion structural coatings (for enhancing structural capacity and strengthening the coating layer) is discussed with application prospects for ships and offshore structures. In the marine environment, structures constantly face corrosion and fatigue cracks. Combining this with high operational and wave loads, it might cause a structural collapse. Recently, polymer composites have been...
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Ocena wpływu parametrów nadtapiania laserowego w warunkach kriogenicznych na strukturę warstwy wierzchniej na stopie Ti-6Al-4V
PublikacjaW pracy zostały przedstawione efekty przetapiania laserowego w warunkach kriogenicznych stopu tytanu Ti-6Al-4V. W celu określenia wpływu obróbki laserowej wykonano analizę mikrostruktury (SEM), składu fazowego (XRD), oraz pomiary mikrotwardości uzyskanych warstw. Stwierdzono, że zmiany podstawowych parametrów przetapiania laserowego - mocy wiązki lasera i prędkości skanowania istotnie wpływają na grubość i mikrostrukturę otrzymanych...
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Structure and electrical properties of nitrided NbN-TiN sol-gel derived films
PublikacjaW pracy przedstawiono rezultaty badań struktury oraz właściwości elektrycznych warstw NbN-TiN (o różnym stosunku molowym NbN/TiN)otrzymanych w wyniku termicznego azotowania warstw tlenkowych otrzymanych metodą zol-żel. Badania struktury przeprowadzono metodami AFM, XRD oraz XPS. Wynika z nich, iż głównymi fazami w wartstwach są NbN i TiN o rozmiarach ziaren około 100 nm. Jednakże zaobserwowano również istnienie niewielkiej ilości...
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Thickness and structure change of titanium (IV) oxide thin films synthesized by the sol–gel spin coating method
PublikacjaTitanium dioxide is a well-known material in nanotechnology, while it provides new opportunities due to its interesting properties, for example, as a semiconductor with a quite significant forbidden band gap energy of 3.2 eV. In this study, thin films of titanium dioxide (TiO2) were synthesized in amorphous and crystallographic systems using the sol–gel process. Atomic Force Microscopy (AFM), Raman spectroscopy and X-ray diffraction...