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Search results for: band structure calculations
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Strength analysis of a large-size supporting structure for an offshore wind turbine
PublicationThe offshore wind power industry is the branch of electric energy production from renewable sources which is most intensively developed in EU countries. At present, there is a tendency to install larger-power wind turbines at larger distances from the seashore, on relatively deep waters. Consequently, technological solutions for new supporting structures intended for deeper water regions are undergoing rapid development now. Various...
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Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
PublicationEffects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen...
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Rengel Cane Sia Doctoral Candidate
PeopleI’m Rengel, born and raised in the Philippines. As an undergraduate I did kinetic modeling on Copper-catalyzed atom transfer radical addition (ATRA). Then I was inspired to do both theoretical and experimental studies, which led me to propose my master’s thesis on Synthesis, Computational, Electrochemical, and Photoconductivity Studies on Naphthalene and its derivatives. This led to a master’s degree in Chemistry in the Mindanao...
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Pore structure of carbons coated on ceramic particles
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Local structure in Zn1−xMnxS: EXAFS study
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On the electronic structure of methyl butyrate and methyl valerate
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Module structure in Conley theory with some applications
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Editorial: Advances in geochemistry and macromolecular structure of coal
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Insight into the oligomeric structure of PORA from A. thaliana
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1.21 Computation of Structure, Dynamics, and Thermodynamics of Proteins
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Electronic structure of multiwall boron nitride nanotubes
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FEM approach to modeling of an irregular trabecular structure
PublicationThe aim of the study is elaboration of a method for creating irregular scaffolds that can be used to model the behaviour of trabecular bone placed in the proximal epiphysis of the femur. The scope of the study encompasses creating six numerical models of irregular scaffolds (two solid irregular scaffolds, two shell irregular scaffolds and two shell irregular scaffolds with fortification) and performing numerical analysis of the...
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Synthesis and structure analysis of ferrocene‐containing pseudopeptides
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Visible light photoactivity and structure of doped TiO2
PublicationOmówiono strukturą i właściwości TiO2 domieszkowanego siarką, węglem oraz borem. Aktywność fotokatalityczna zbadano w reakcji degradacji fenolu pod wpływem światła z zakresu widzialnego (l > 400 nm). Aktywność fotokatalizatorów odniesiono do ich właściwości takich jak powierzchnia właściwa, struktura krystaliczna oraz charakter chemiczny domieszki. Stwierdzono, że fotokatalizatory o najwyższej aktywności mają strukturę anatazu...
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Simulation of wood structure geometry after machining
PublicationW niniejszym artykule została przedstawiona nowa metoda trójwymiarowych symulacji geometrii powierzchni drewna. Zaprezentowano wpływ parametrów obróbkowych oraz drgań podczas strugania obrotowego drewna. Chropowatość powierzchni była charakteryzowana poprzez parametry profilu chropowatości Ra oraz Rz. Posuw na ostrze oraz średnica narzędzia są najbardziej wpływającymi czynnikami na wielkość nierówności podczas maszynowej obróbki...
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Laser Scanning of a Soil-Shell Bridge Structure
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The structure of liquid lead: EXAFS and MD studies
PublicationPraca poświecona jest analizie widm XAFS zmierzonych na krawędzi L3dla ciekłego ołowiu. W analizie strukturalnej EXAFS zastosowano podejście GNXAS. Przetestowano kilka modeli strukturalnych, zarówno numerycznych (MD-DLE, MD-TB), jak i tych otrzymanych doświadczalnie (ND, XRD) i ostatecznie zrekonstruowano pierwszy pik w parowej funkcji rozkładu, g(r). Zweryfikowano wcześniejsze doniesienia o obserwownym za pomocą metody XAFS gwałtownym...
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Structure and properties of polyamides-epoxidized elastomers blends
PublicationBadano mieszaniny poliamidów alifatycznych (PA6, PA 66, PA 12) zawierające do 15% wag. epoksydowanego elastomeru (statystycznego kopolimeru butadien - styren lub liniowego kopolimeru blokowego styren - butadien - styren). Stwierdzono, że właściwości mechaniczne badanych układów znacząco zależą od czasu mieszania. Oddziaływania w mieszaninach badano poprzez zmiany temepratury zeszklenia. Najbardziej korzystne, ze względu na polepszenie...
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The lifecycle of a digital historical document: structure and content.
PublicationZaproponowno model cyklu wytwarzania dokumentu cyfrowego z papierowych oryginałów pisanych na maszynie i przedstawiono opracowany przez autorów i wdrożony w środowisku Państwowego Muzeum Stutthof w Sztutowie zestaw narzędziowy DOW do automatycznej ekstrakcji treści dokumentu. Istotę nowej metodologii, opracowanej w ramach projektu 5PR UE IST-33441 MEMORIAL, jest wykorzystanie informacji semantycznej w procesach segmentacji tła,...
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Proposition of the steam turbine governor structure modification
PublicationThere is considered the steam turbine governor operation during defense and restoration of the power system. It points out weaknesses of currently used governor structures. The new controller is proposed, that takes advantages of those curently used. The new controller allows for more effective control of the turbine in emergency situations, at frequencies much different from the nominal value.
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Numerical modeling of wave-seabed-structure interaction.
PublicationPraca doktorska przedstawia propozycję nowoczesnego rozwiązania obciążeń hydraulicznych przy uwzględnieniu nieliniowych oddziaływań pomiędzy falą wodną, przepuszczalnym dnem i porowatą konstrukcją morską. Nabrzeże pionowe, falochron podwodny i falochron kompozytowy były obiektem eksperymentów numerycznych, których wyniki były weryfikowane przy użyciu wyników laboratoryjnych (niszczących i nieniszczących). Krótki przegląd bieżącej...
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A 3-dB coupler with UC-PBG structure
PublicationPrzedstawiono nową konstrukcję sprzęgacza z liniami paskowymi sprzężonymi szerokim bokiem oraz zmodyfikowaną warstwą metalizacji masy. Modyfikacja metalizacji polega na periodycznym wytrawieniu dwuwymiarowej struktury szczelin, nazywanej strukturą uniplanarnej zwartej przerwy fotonicznej (UC-PBG: Uniplanar Compact Photonic BandGap). Potwierdzono przewidywane wcześniej zjawisko spowolnienia fali oraz powiększenia wielkości sprzężenia...
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A complete example of experience konowledge structure on XML
PublicationPrzedstawiono kompletny przykład reprezentacji struktury wiedzy w języku XML. Omówiono cztery podstawowe składniki tej reprezentacji: dane, funkcje, ograniczenia i zasady.
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TaRh 2 B 2 and NbRh 2 B 2 : Superconductors with a chiral noncentrosymmetric crystal structure
PublicationIt is a fundamental truth in solid compounds that the physical properties follow the symmetry of the crystal structure. Nowhere is the effect of symmetry more pronounced than in the electronic and magnetic properties of materials—even the projection of the bulk crystal symmetry onto different crystal faces is known to have a substantial impact on the surface electronic states. The effect of bulk crystal symmetry on the properties...
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The changes of crosslink density of polyurethanes synthesised with using recycled component. Chemical structure and mechanical properties investigations.
PublicationThis paper aims at the utilisation of glycerolysate (Gly) obtained in polyurethane recycling process by means of crude glycerine, which has in its structure hydroxyl end groups that allow for further processing. Polyurethanes (PUs) were synthesised using prepolymer method with the mixture of neat polyol and glycerolysate, in different ratios, with 4,4-diphenylmethane diisocyanate (MDI). The prepolymer was subsequently extended...
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Structure and water uptake in BaLnCo2O6−δ (Ln =La, Pr, Nd, Sm, Gd, Tb and Dy)
PublicationThe structure of BaLnCo2O6-δ (Ln =La, Pr, Nd, Sm, Gd, Tb and Dy) was studied by the means of synchrotron radiation powder X-ray diffraction, neutron powder diffraction and Transmission Electron Microscopy (TEM), while water uptake properties were analysed with the use of thermogravimetry (TG) and water adsorption isotherms. The structure refinement revealed that the dominant phase in all compositions was orthorhombic with an ordering...
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Heterogeneity of quaternary structure of glucosamine-6-phosphate deaminase from Giardia lamblia
PublicationThe oligoHis-tagged versions of glucosamine-6- phosphate deaminase from Giardia lamblia (GlmNagB-HisN, GlmNagB-HisC) were constructed and purified to hear homogeneity, and their kinetic and structural properties were compared to those of the wild-type enzyme (GlmNagB). Introduction of the oligoHis tag at the GlmNagB C-terminus resulted in almost complete loss of the catalytic activity, while the catalytic properties of GlmNagB-HisN...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublicationInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Influence of steel brackets supporting crane runway girders structure on the stress distribution in the brackets
PublicationThe paper presents a numerical analysis of steel brackets supporting a double-span crane runway girders. The purpose of the study was to assess the new structural solution based on the stress distribution in the brackets. In order to simplify the connection, the bottom flange of the crane runway girder is based directly on the upper flange of the bracket. As a result, the support reaction is no longer applied in the plane of the...
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Application of MARKAL model to optimisation of electricity generation structure in Poland in the long-term time horizon Part I - concept of the model
PublicationIn this paper, which inaugurates a series of papers on this subject, a concept is proposed of a power system development model with regard to the technological structure of electricity generation in Poland, in the long-term time perspective – until 2060. The model is based on the mathematical structure of the MARKAL optimization package. The paper presents a brief description of the tool used in the model research. In addition,...
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Influence of process of straightening ship hull structure made of 316L stainless steel on corrosion resistance and mechanical properties
PublicationThe AISI 316L type steel belongs to the group of chromium-nickel stainless steels. They are determined according to European standards as X2CrNiMo17-12-2 and belong to the group of austenitic stainless steels. Steels of this group are used for elements working in seawater environments, for installations in the chemical, paper, and food, industries, for architectural elements, and many others. The chemical composition of corrosion-resistant...
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The effect of long-term service at elevated temperatures on structure and mechanical properties of Cr-Mo-V steel
PublicationPurpose: of this paper is to reveal the microstructural changes in 13HMF steel exposed to long-term service at elevated temperatures. The degradation of bainite structure was determined and carbides morphology has been examined. The influence of carbides evolution was discussed in dependence of creep rupture strength and mechanical properties of the steel.
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The Morphology, Structure, Mechanical Properties and Biocompatibility of Nanotubular Titania Coatings before and after Autoclaving Process
PublicationThe autoclaving process is one of the sterilization procedures of implantable devices. Therefore, it is important to assess the impact of hot steam at high pressure on the morphology, structure, and properties of implants modified by nanocomposite coatings. In our works, we focused on studies on amorphous titania nanotubes produced by titanium alloy (Ti6Al4V) electrochemical oxidation in the potential range 5–60 V. Half of the...
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Synthesis, Structure, and Spectroscopic Properties of Calcium Thiophenecarboxylate Polymers. Structural Comparison with Analogous Lead Complexes
PublicationThree novel calcium coordination polymers [Ca(2tpCOO)2(2mpa)(H2O)]n (1), [Ca(3tpCOO)2(2mpa)(H2O)]n (2), and {[Ca(3tpacCOO)2(H2O)2]⋅⋅⋅H2O}n (3) (2tpCOO− or 3tpCOO− – thiophene-2- or thiophene-3-carboxylate, 3tpacCOO− – thiophene-3-acetate, 2mpa – 2-methylpropanal), were synthesised using a self-assembly method. The obtained polymers were characterised using SC-XRD, FTIR, UV-Vis DRS, thermogravimetric and luminescence analyses. The...
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Thermal stabilization and energy transfer in narrow-band red-emitting Sr[(Mg2Al2)1−y(Li2Si2)yN4]:Eu2+phosphors
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Bonding of Molybdenum(V) to Poly(ethylene-co-methacrylic acid) Ionomers from X- and W-Band ESR and IR Spectroscopies
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A model of stealth maritime object having some innovative solutions concerning the object form, structure and materials.
Open Research DataThe aim of the project is to work out a model of the stealth maritime object which will have innovative solutions concerning the object form, structure and materials. These solutions should enable a modification of combinations of the object features defining the object stealth characteristics (difficulty of the object detection in the water). It is...
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Structure and transport properties of triple-conducting BaxSr1−xTi1−yFeyO3−δ oxides
PublicationIn this work, BaxSr1−xTi1−yFeyO3−δ perovskite-based mixed conducting ceramics (for x = 0, 0.2, 0.5 and y = 0.1, 0.8) were synthesized and studied. The structural analysis based on the X-ray diffraction results showed significant changes in the unit cell volume and Fe(Ti)–O distance as a function of Ba content. The morphology of the synthesized samples studied by means of scanning electron microscopy has shown different microstructures...
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Earthquake-induced pounding between equal height multi-storey buildings considering soil-structure interaction
PublicationThe present paper investigates the coupled effect of the supporting soil flexibility and pounding between neighbouring, insufficiently separated equal height buildings under earthquake excitation. Two adjacent three-storey structures, modelled as inelastic lumped mass systems with different structural characteristics, have been considered in the study. The models have been excited using a suit of ground motions with different peak...
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Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublicationABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
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Novel bio-based thermoplastic poly(ether-urethane)s. Correlations between the structure, processing and properties
PublicationThe main purpose of this work was to analyze the effect of the number of unreacted isocyanate groups and the [NCO]/[OH] molar ratio during the chain extension of a prepolymer during the polymerization process on the structure, processing and selected properties of thermoplastic poly(ether-urethane)s. Three series of novel thermoplastic polyurethanes were obtained via a prepolymer route. Three prepolymers were synthesized from diisocyanate...
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Specific Binding of Cholesterol to the Amyloid Precursor Protein: Structure of the Complex and Driving Forces Characterized in Molecular Detail
PublicationC99 is the C-terminal membrane-bound fragment of the amyloid precursor protein that is cleaved by γ-secretase to release Aβ peptides, the hallmark of Alzheimer’s disease (AD). Specific interactions of C99 with cholesterol have been proposed to underlie the recognized role of cholesterol in promoting amyloidogenesis. By using molecular dynamics simulations, we studied cholesterol binding to C99 in a lipid bilayer. We determined...
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Structure of the register of immovable monuments by date of individual objects – comparison of 2017 and 2024
Open Research DataThe register of monuments is the primary form of monument protection. The register for monuments in the voivodeship is kept by the voivodeship conservator of monuments in the form of separate books for immovable (book A), movable (book B), and archaeological (book C) monuments. Entries in the register of monuments are made upon application by the owner...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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Structure-property relationships in peroxide-assisted blends of poly(ε-caprolactone) and poly(3-hydroxybutyrate)
PublicationPoly(ε-caprolactone) and poly(3-hydroxybutyrate) (PCL/PHB) blends in two weight ratios (75/25 and 50/50) were reactively compatibilized in the presence of di-(2-tert-butyl-peroxyisopropyl)-benzene and dicumyl peroxide as free radical initiators. Rheological, mechanical, thermal properties and morphological features, as well as the chemical structure of PCL/PHB blends were investigated. It was found that regardless of PCL/PHB blend...
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Improving Thermal Insulation Properties for Prefabricated Wall Components Made of Lightweight Aggregate Concrete with Open Structure
PublicationPorous concrete is commonly used in civil engineering due to its good thermal insulation properties in comparison with normal concrete and high compression strength in comparison with other building materials. An extremely porous concrete, called ‘lightweight aggregate concrete with open structure’ (LAC), is used in some German plants to produce prefabricated wall components. They are used mainly in hall buildings, e.g. supermarkets....
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Automatic localization and continous tracking of mobile sound source using passive acoustic radar
PublicationA concept, practical realization and applications of the passive acoustic radar for localization and continuous tracking of fixed and mobile sound sources such as: cars, trucks, aircrafts and sources of shooting, explosions were presented in the paper. The device consists of the new kind of multi-channel miniature three dimensional sound intensity sensors invented by the Microflown company and a group of digital signal processing...
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Experimental investigations on heat transfer enhancement in shell coil heat exchanger with VARIABLE Baffles GEOMETRY
PublicationThe paper presents the possibility of using passive intensification of heat transfer in the form of baffles to increase the energy efficiency of the shell and coil heat exchanger. The experiment was carried out by using a modular coil heat exchanger in the form of an electric heater. Water was used as a working fluid with constant thermal-flow parameters at the inlet of the module. It should be noted that experiments were made...
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Badanie i analiza dokładności estymacji położenia obiektów ruchomych w hybrydowym systemie lokalizacyjnym
PublicationW niniejszej rozprawie dyskusji poddano dokładność lokalizacji poruszających się osób w środowiskach wewnątrzbudynkowych. W świetle bieżących oczekiwań służb państwowych, czy też podmiotów gospodarczych znajomość położenia osób wewnątrz budynków jest niezwykle ważna, lecz jego określenie jest problematyczne np. z racji utrudnionej propagacji sygnałów radiowych. W rozprawie przedstawiono propozycję budowy hybrydowego systemu lokalizacyjnego,...