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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublikacjaAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...
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Structure of sol-gel derived Nb2O5 films for active coating devices
PublikacjaW artykule przedstawiono wyniki badań struktury cienkich warstw nb2o5 otrzymywanych metodą zol-żel. wytworzone warstwy charakteryzowano pod kątem zastosowania jako materiałów na aktywne pokrycia fotoniczne.
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Committee of Electronics and Telecommunications Polish Academy of Sciences Structure – Activities – Perspectives
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Quantitative structure–retention relationships in affinity high-performance liquid chromatography
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The influence of laser alloying on the structure and mechanical properties of AlMg5Si2Mn surface layers
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Hyperfine Structure Study of Several Lines of207Pb I – Part II
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Influence of chemical composition of amide block on the thermal properties and structure of terpolymers
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Fluorescent Tricyclic Analogues of Acyclovir and Ganciclovir. A Structure−Antiviral Activity Study
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Azomacrocyclic derivatives of imidazole: synthesis, structure, and metal ion complexation properties
PublikacjaNew azocrown ethers comprising imidazoles in the macrocycle have been synthesized. Imidazole, 2-methyl-, 4-methyl-, and 4-phenylimidazole were incorporated to form macrocyclic units by coupling with the appropriate bis-diazonium salts. The syntheseswere performed under high dilution conditions. The X-ray structure of a water adduct of the 21-membered crown ether derivative of 4-methylimidazole 8 has been solved. Metal...
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Elastic wave propagation in frame structure in the context of structural health monitoring
PublikacjaPraca dotyczy propagacji fal sprężystych r konstrukcji ramowej w ośrodku typu belka Timoszenki. Do obliczeń numerycznych wykorzystano wielowęzłowe spektralne elementy skończone klasy C0. Omówiono algorytm całkowania po czasie i sformułowano wnioski dotyczące liczby węzłów na długość fali.
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Simulation of damage process of containership's side structure due to collision with a rock
PublikacjaW artykule przedstawiono wyniki uproszczonego modelowania numerycznego procesu kolizji burty kontenerowca ze skałą. Analiza wyników modelowania pozwala wyciągnąć wnioski o charakterze zjawiska jak również określić obszar i głębokość uszkodzenia wywołanego przez penetrującą skałę w celu doboru wymiarów geometrii i wypełniacza dla drugiej bariery ochronnej.
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The geodetic monitoring of the engineering structure – a practical solution of the problem in 3D space
PublikacjaThe study raises the issues concerning the automatic system designed for the monitoring of movement of controlled points, located on the roof covering of the Forest Opera in Sopot. It presents the calculation algorithm proposed by authors. It takes into account the specific design and location of the test object. High forest stand makes it difficult to use distant reference points. Hence the reference points used to study the stability...
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Optymalizacja mikrofalowego generatora plazmy o strukturze współosiowej zasilanego falowodem
PublikacjaW niniejszym artykule przedstawiono wyniki optymalizacji transferu energii w mikrofalowym generatorze plazmy o strukturze współosiowej zasilanym falowodem WR 340. Do obliczeń posłużono się programem Comsol Multiphysics. Dla zwartego odcinka linii współosiowej o optymalnej długości 52 mm, minimalny stosunek mocy fali odbitej do mocy fali padającej mierzony w płaszczyźnie wejściowej prezentowanego generatora plazmy zmniejszył się...
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Processing and structure–property relationships of natural rubber/wheat bran biocomposites
PublikacjaIn this work, wheat bran was used as cellulosic filler in biocomposites based on natural rubber. The impact of wheat bran content [ranging from 10 to 50 parts per hundred rubber (phr)] on processing, structure, dynamic mechanical properties, thermal properties, physico-mechanical properties and morphology of resulting biocomposites was investigated. For better characterization of interfacial interactions between natural rubber...
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The Effect of Calcination Temperature on Structure and Photocatalytic Properties of WO3/TiO2 Nanocomposites
PublikacjaSeries ofWO3/TiO2 nanocompositeswere obtained by hydrothermal method followed by calcination in the temperature range from 400∘C to 900∘C. The characteristics of photocatalysts by X-ray diffractometry (XRD), scanning electron microscope (SEM), and diffuse reflectance spectroscopy (DRS) showed that increasing the calcination temperature from 400 to 900∘C resulted in change of photocatalytic activity under UV-Vis light.Moreover,...
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Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
PublikacjaThe electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT +HIA, and DFT+ED). The influence of the electron correlations and the spin-orbit coupling on the magnetic properties has been examined. The DFT+U method predicts both atoms to carry local magnetic moments (spin and orbital) contrary to a nonmagnetic...
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Novel Structure and EM-Driven Design of Small UWB Monopole Antenna
PublikacjaA novel structure of a small UWB monopole antenna is presented. In our approach, a compact size is achieved by means of a meander line for current path enlargement as well as the two parameterized slits that introduce additional degrees of freedom helping to ensure good impedance matching. The antenna design is carried out using surrogate-based optimization involving variable-fidelity EM simulations. This allows us to simultaneously...
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Reduction of vibrations of steel structure models with Polymeric Bearings - experimental study
PublikacjaEarthquake-induced ground motions are the most severe and unpredictable threats to the structures all around the world. Therefore, designing earthquake protective systems has become an extremely challenging problem in civil engineering. Base isolation is one of the most popular and widely adopted methods of protecting structures against earthquake forces. The present paper reports the results obtained from the shaking table experimental...
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Application of the fluid–structure interaction technique for the analysis of hydrodynamic lubrication problems.
PublikacjaFluid–structure interaction technique seems to be one of the most promising possibilities for theoretical analysis of lubrication problems. It allows coupling of different physical fields in one computational task, taking into account the interaction between them. In this article, two sets of fluid–structure interaction analyses focusing on the bearing performance evaluation are presented. One analysis was applied to a water-lubricated...
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Plate heat exchanger with porous structure for potential use in ORC system
PublikacjaThe experimental analysis of passive heat transfer intensification in the case of plate heat exchanger has been carried out. The passive intensification was obtained by a modification of the heat transfer surface, which was covered by a metallic porous microlayer. The experiment was accomplished in two stages. In the first stage the commercial stainless steel gasketed plate heat exchanger was investigated, while in the second one...
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Plate heat exchanger with porous structure for potential use in ORC system
PublikacjaThe experimental analysis of passive heat transfer intensification in the case of plate heat exchanger has been carried out. The passive intensification was obtained by a modification of the heat transfer surface, which was covered by a metallic porous microlayer. The experiment was accomplished in two stages. In the first stage the commercial stainless steel gasketed plate heat exchanger was investigated, while in the second one...
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Electrical properties and structure of lead-borate glass containing iron ions.
PublikacjaThe ac and dc conductivity in iron–lead-borate glass samples was investigated in the frequency range from 1 mHz to 1 MHz and in the temperature range from 153 K to 423 K. The structure was investigated by the means of atomic force microscopy (AFM) and the crystalline phases (if present) were identified by the means of X-ray diffractometry. Two types of ac electrical behaviour were observed. The first group of glass samples which...
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Structure elucidation of carbamoylo-β-lactam diastereoisomers by ROESY and NOESY experiments
PublikacjaRecently we have focused in the problem of preparation of carbamoylo-β-lactams as a result of oxidative cyclization of malonyl enamides. In our experiments we obtain mixture of two main β-lactam products: as a result of subsequent elimination and a second as a product of substitution. All of the produced β-lactams have trans configuration what was confirmed by 1H coupling constants. However id should be stressed that in the case...
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Influence of electric power generator structure on frequency control - mathematical modeliling
PublikacjaPodstawowym celem pakietu ''3x20'' Unii Europejskiej jest zmniejszenie o 20% emisji dwutlenku węgla. Z tego powodu oczekuje się w Polsce rozwoju energetyki wiatrowej, podobnie jak energetyki jądrowej, a także mini elektrociepłowni. Elektrownie wiatrowe i jądrowe wnoszą specyficzne problemy w regulacji automatycznej częstotliwości systemu elektroenergetycznego. farmy wiatrowe wymagają pod tym względem wspomagania przez elektrownie...
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Road Safety Observatories within the Structure of Integrated Transport Safety Systems
PublikacjaAccurate knowledge about the causes, circumstances and place of transport accidents is the prerequisite to take the correct action to improve transport safety. Developing appropriate organizational structures, forms and methods of management and implementation of safety measures in the sectoral approach condition the success. Therefore the Safety Information System is one of the integral areas of the Integrated Transport Safety...
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Preparation and structure of nanocrystalline sol-gel derived lithium titanate powder
Publikacjaw pracy szczegółowo opisano nowatorską metodę wytwarzania nanokrystalicznych proszków tytanianu litu. przedstawiono wyniki badań wykonanych próbek.
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Deltorphin analogs restricted via a urea bridge: structure and opioid activity
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Simulation of Protein Structure and Dynamics with the Coarse-Grained UNRES Force Field
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Deltorphin analogs restricted via a urea bridge: structure and opioid activity
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Conformation-family Monte Carlo: A new method for crystal structure prediction
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Optimal Shape Refurbishment of Distorted Dome Structure with Safeguarding of Member Stress
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Strength analysis of a large-size supporting structure for an offshore wind turbine
PublikacjaThe 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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Crystal Structure of N-(2-Benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide
PublikacjaThe crystal structure of N-(2-benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide indicates that the compound crystallizes in the monoclinic C2/c space group with eight molecules in the unit cell. The heteroatoms from the amide group form a chain of intermolecular N-H ··· O hydrogen bonds propagating along the b axis. The carbonyl group from the benzoyl substituent participates in short contacts with two H-atoms from the ethyl or...
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Magnetic properties of α-KCoPO4 compound with a chiral polar crystal structure
PublikacjaWe have obtained polycrystalline samples of a metastable α variant of KCoPO4 by low temperature (350–400 °C) solid state metathesis reaction of potassium oxalate and ammonium cobalt orthophosphate. The material crystallizes in a polar chiral structure (sg. P63, no. 173). Measurements of magnetic properties reveal antiferromagnetic interactions and no ordering observed down to T = 1.9 K, well below the Weiss temperature |Θcw| =...
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Eco-Friendly Ether and Ester-Urethane Prepolymer: Structure, Processing and Properties
PublikacjaThis study concerns bio-based urethane prepolymers. The relationship between the chemical structure and the thermal and processing parameters of bio-based isocyanate-terminated ether and ester-urethane prepolymers was investigated. Bio-based prepolymers were obtained with the use of bio-monomers such as bio-based diisocyanate, bio-based polyether polyol or polyester polyols. In addition to their composition, the bio-based prepolymers...
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Probabilistic Analysis of Structure Models using Target Random Sampling (TRS)
PublikacjaThe work presents testing methods of sensitivity and reliability of mechanical or structural systems. All computations concerned the case of Zigler column, a simple model of a compressed column involving two random variables only. A conclusion was drawn that the standard Monte Carlo method, its reduction variants and the response surface method allow to assess the sensitivity of structural response to the variation of random structural...
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Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublikacjaThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
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Processing data on sea bottom structure obtained by means of the parametric sounding
PublikacjaThe aim of the paper is to analyze data obtained during sounding the Gdansk Bay sea bed by means of the parametric echo-sounder. The accuracy of the sea bottom structure investigation needs correct configuration of research equipment and proper calibration of peripheral devices (GPS, heading sensor, MRU-Z motion sensor and navigation instruments which provide necessary data to bathymetrical measurement system, enabling its work...
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Fully Isohexide-Based Polyesters: Synthesis, Characterization, and Structure-Properties Relations
PublikacjaHere we present a novel series of biobasedpolyesters solely based on renewable isohexide building blocks,synthesized via melt polymerization. The recently developedisoidide dicarboxylic acid (IIDCA) was polymerized with rigidrenewable diols such as isosorbide (IS), isomannide (IM),isoidide (II), and the novel 2,5-methylene-extended isoididedimethanol (IIDML). Both IIDCA and IIDML weredeveloped to increase the reactivity of the...
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Roof over PGE Arena in Gdansk. Review of structure and monitoring system
PublikacjaThis paper presents general structural assumptions of the steel construction designed for a newfootball stadium to be built for UEFA Championship 2012 in the city of Gdańsk. The superstructureis founded directly on the modified abutment. The facade and the roof are collected from 82 steelgirders made of tube profiles. The girders are braced by circular beams and X tension rods. All thiscreates a quasi - dome covered by polycarbonate...
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The impact of road network structure and mobility on the national traffic fatality rate
PublikacjaW pracy określono wpływ wybranych miar struktury sieci drogowej i mobilności mieszkańców na wskaźnik śmiertelności w wypadkach drogowych na bazie dostępnych danych z wielu krajów świata. Opracowano wieloczynnikowe modele nieliniowe pozwalające na określenie wpływu wielu istotnych czynników: ekonomicznych, systemowych, motoryzacyjnych i infrastrukturalnych na bezpieczeństwo ruchu drogowego mierzonego wskaźnikiem śmiertelności RFR.
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Photogrammetry image-based approach for imperfect structure modelling and FE analysis
PublikacjaThis study aims to model and analyse imperfect tructures using real measurements, employing photogrammetry technique commonly used in the geodesy. The study highlights the capability of the photogrammetry in aiding the structural analysis of imperfect engineering objects. Firstly, the photogrammetry measurements of a stiffened plate are carried out using a specially designed for the purpose experimental stand. Then, the plate surface...
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Antimony substituted lanthanum orthoniobate proton conductor – structure and electronic properties.
PublikacjaX‐ray and neutron diffraction have been utilized to analyze the crystalline and electronic structure of lanthanum orthoniobate substituted by antimony. Using X‐ray absorption spectroscopy and photoelectron spectroscopy, changes in the electronic structure of the material upon substitution have been analyzed. The structural transition temperature between fergusonite and scheelite phases for 30 mol% antimony substitution was found...
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Quality of Service in ASON/GMPLS Network with Hierarchical Control Plane Structure
PublikacjaThe paper presents the problem of quality of service for hierarchical control plane structure of Automatically Switched Optical Network (ASON) utilizing Generalized Multi-Protocol Label Switching (GMPLS). The approach is implemented to control the multidomain network with required quality of service, in a use case of incomplete domain network information. The authors examine different factors, including resource reservation algorithms...
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The Impact of Road Network Structure and Mobility on the National Traffic Fatality Rate
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A Molecular dynamics study of the influence of chemical reduction on the structure of amorphous germania
PublikacjaPraca poświęcona jest badaniom struktury blisko- i średniozasięgowej redukowanego amorficznego tlenku germanu o składzie 1Ge 1GeO2 za pomocą symulacji dynamiczno-molekularnych. Symulacje MD realizowano w zespole mikrokanonicznym (NVE), z wykorzystaniem dwuciałowego potencjału oddziaływania miedzyatomowego Borna-Mayera-Hugginsa. Wyraźnie widoczna tendencja do aglomeracji neutralnych atomów Ge została porównana z tendencją do aglomeracji...
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Blok wytwórczy w hierarchicznej strukturze sterowania U i Q.
PublikacjaIstotną rolę w procesie regulacji napięć w systemie elektroenergetycznym pełni generator synchroniczny. W referacie przedstawiono wymagania dla układów regulacji generatorów synchronicznych jako elementów hierarchicznej struktury sterowania U i Q.
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The structure of Pb-PbO-SiO2 glass via molecular dynamics simulation
PublikacjaPraca poświęcona jest badaniom struktury blisko i średniozasięgowej częściowo zredukowanego szkła ołowiowo-krzemianowego o stechiometrii 1Pb1PbO1SiO2 uzyskanego na drodze symulacji dynamiczno-molekularnych. Otrzymane rezultaty porównamy z danymi otrzymanymi dla szkła niemodyfikowanego (2PbO1SiO2) i całkowicie zredukowanego (2Pb1SiO2).
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The structure of porous and spontaneously densified amorphous PbSiO3: a Molecular Dynamics study.
PublikacjaW pracy zaproponowano nową metodę numerycznego otrzymywania strukturporowatych metodą dynamiki molekularnej. Metoda polega na rozpoczęciu symulacji z ładunkami ekranowanymi i stopniowym zwiększaniu ich do pełnych ładunków jonowych. Metodę zastosowano do układu PbSiO3.
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Research on deformations of laser-welded joint of a steel sandwich structure model.
PublikacjaPrzedstawiono problemy związane z zachowaniem złącza laserowego pod obciążeniem zginającym. Pokazano wyniki badań laboratoryjnych dla określenia mechanizmu pracy złącza i przedyskutowano uzyskane rezultaty.