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Wyniki wyszukiwania dla: xrd molecular structures
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Canonic structures of odd-order elliptic Gm-C filters.
PublikacjaW pracy zaproponowano nowe rozwiązania układowe struktur kanonicznych eliptycznych filtrów Gm-C czasu ciągłego, rzedu nieparzystego. Opracowane struktury charakteryzują się małą liczbą elementów pasywnych oraz aktywnych i są przewidziane do zastosowań w filtrach niskomocowych o małej wrażliwości. W przeprowadzonych badaniach porównywano wybrane struktury 3-go rzędu pod względem właściwości i wymagań układów scalonych, w których...
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Scour development in front of coastal structures at intermediate phases of construction
PublikacjaPublikacja poświęcona jest zagrożeniom budowli morskich spowodowanych powstawaniem form erozyjnych na dnie morskim w sąsiedztwie konstrukcji. Pomiary i obserwacje wykonane w warunkch naturalnych porównane zostały z istniejącymi zaleceniami i wytycznymi do projektowania. Przedstawiono sytuacje, w których zagrożenie rzeczywiste osiągnęło poziom wyższy od zakładanego w fazie projektowej. Przedstawiono również przypuszczalne mechanizmy...
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Peak impact force for seismic retrofit of pounding-prone structures
PublikacjaCelem artykułu jest wykorzystanie dwuwymiarowych wykresów pokazujących wartość maksymalnej siły zderzenia (spektrów odpowiedzi) do wzmacniania odporności sejsmicznej budowli narażonych na zderzanie się podczas trzęsień ziemi. Wyniki analizy wskazują, iż wykresy takie mogą być bardzo przydatnym narzędziem przy podejmowaniu decyzji dotyczącej wyboru metody wzmacniania.
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Application of programs ''Robot Millenium'' and MSC.Marc for membrane structures analysis.
PublikacjaCelem pracy jest weryfikacja obliczeń numerycznych przykryć wiszących dostępnymi na rynku programami komercyjnymi ''Robot Millenium'' i ''MSC.Marc'' W publikacji ograniczono się do analizy statycznej z uwzględnieniem nieliniowości geometrycznej i izotropowego prawa konstytutywnego.
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Characterization of wave structures containing sets of bow-tie resonators
PublikacjaArtykuł opisuje metodę analizy rozpraszania fali elektromagnetycznej układzie rezonatorów motylkowych w strukturach otwartych i zamkniętych. W artykule zaprezentowano przykłady aplikacji układów mikrofalowych zawierające opisywane elementy.
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CFGFRPT Piles with a Circular Cross-Section and their Application in Offshore Structures
PublikacjaThe possibilities of using concrete piles in a polymer composite reinforced with glass fibres in offshore facilities were shown. Laboratory tests of CFGFRPT type piles compressed axially and in eccentric compression for the analysis of CFGFRPT piles were used. Methods of analysis of dynamic systems for mathematical modelling of the displacement of the hammer in the pile driving process were applied. The possibilities of combining...
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Student competitions as a socio-spatial tool for planning urban structures
PublikacjaThe aim of the article is to show the interdependencies between theory and practice based on the example of the student competitions at the Faculty of Architecture at the Gdańsk University of Technology. These competitions, on the one hand, broaden the spectrum of issues related to design and, on the other hand, contribute to the better recognition of problems related to tasks to be solved. Both the teaching and applicational aspects...
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Set of Experience and Decisional DNA: Experience-Based Knowledge Structures
PublikacjaThis chapter presents a description of Set of Experience Knowledge Structure (SOEKS) and Decisional DNA (DDNA), argumentation for a knowledge representation, composition, configuration and metrics. SOEKS is a combination of filtered and amalgamated information obtained from formal decision events. It facilitates effective explicit representation of decisional experience taken from different technologies. SOEKS comprises variables,...
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Concrete-filled FRP tubular members in marine and bridge structures
PublikacjaConcrete core of the concrete-filled tubes (CFTs) with circular cross-section is in the case of an axial compression subjected to a spatial state of compressive stresses. This state leads to enhancement in the concrete strength. The enhancement is utilized in Eurocode 4 design procedures for CFSTs (i.e. CFTs with tube made of steel). The structural design of CFFTs (i.e. CFTs with tube made of Fibre Reinforced Polymer - FRP) is...
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Increasing the lifetime of engineering structures through the use of composite laggings
PublikacjaThe use of composite laggings prevents concrete (chemical and biological) corrosion. Columns coated with composite or reinforced composite are more resistant to negative environmental impact on concrete or steel. The mechanical properties of the reinforced casing also cause that these types of columns are more resistant to lateral forces. The applied casing limits carbonization of concrete and cyclical freezing and thawing with...
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Porous structures in aspects of transpirating cooling of oxycombustion chamber walls
PublikacjaA wet oxycombustion chamber, which must be effectively cooled due to high temperature evolved during the oxy-combustion process, by using the phenomena of Reynolds thermal transpiration and Navier slip velocity. Closures needed to execute mass flow rate in a microchannel, which should be treated as a single porous structure in the walls of the combustion chamber, have been obtained by applying a local 3D approach. The Navier-Stokes...
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Syntheses and Structures of Transition Metal Complexes with Phosphanylphosphinidene Chalcogenide Ligands
PublikacjaThe reactivity of the phosphanylphosphinidene complex [(DippN)2W(Cl)(η2-P-PtBu2)]− (1) toward chalcogens (Ch = Se, S) was studied. Reactions of stoichiometric amounts of 1 with chalcogens in DME yielded monomeric tungsten complexes with phosphanylphosphinidene chalcogenide ligands of the formula tBu2P−P−Ch (Ch = Se (in 2) and S (in 5)), which can be regarded as products of the addition of a chalcogen atom to a P=W bond in starting...
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On geometry parameterization for simulation-driven design closure of antenna structures
PublikacjaFull-wave electromagnetic (EM) simulation tools have become ubiquitous in antenna design, especially final tuning of geometry parameters. From the reliability standpoint, the recommended realization of EM-driven design is through rigorous numerical optimization. It is a challenging endeavor with the major issues related to the high computational cost of the process, but also the necessity of handling several objectives and constraints...
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Frequency-Based Regularization for Improved Reliability Optimization of Antenna Structures
PublikacjaThe paper proposes a modified formulation of antenna parameter tuning problem. The main ingredient of the presented approach is a frequency-based regularization. It allows for smoothening the functional landscape of the assumed cost function, defined to encode the prescribed design specifications. The regularization is implemented as a special penalty term complementing the primary objective and enforcing the alignment of the antenna...
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Computational Bar Size Optimization of Single Layer Dome Structures Considering Axial Stress and Shape Disturbance
PublikacjaA computational method is proposed in this paper to minimize the material usage in the construction of modern spatial frame structures by prestressing a minimal number of members. The computational optimization is conducted in two steps. Firstly, a numerical model of a single-layer dome structure is used to minimize the cross-sectional area through several iterations. Different assumed ratios (r) ranging from 0.95 to 0.75 are multiplied...
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Use of the UNRES force field in template-assisted prediction of protein structures and the refinement of server models: Test with CASP12 targets
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On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study
PublikacjaAmphotericin B (AmB) is a well-known membrane-active antibiotic that has been used to treat systemicfungal infections for more than 45 years. Therapeutic application of AmB is based on the fact that it is moreactive against ergosterol-containing membranes of fungal cells than against mammalian membranes withcholesterol. In this paper, we examine the hypothesis according to which the selectivity of the AmB's membraneaction originates...
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Comparative molecular dynamics study of dimeric and monomeric forms of HIV-1 protease in ligand bound and unbound state
PublikacjaHuman immunodeficiency virus type 1 protease (HIV-1 PR) is a viral-encoded enzyme that forms a homodimer. HIV-1 PR is essential for replication and assembly of the virus and inactivation of HIV-1 PR enzyme causes production of immature, noninfectious viral particles and thus HIV-1 PR is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different...
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Towards Changes of Macro-Economic Structures in Middle Eastern Countries. Empirical Evidence for 1970–2018
PublikacjaMiddle East countries share a wide bundle of specific structural economic features and one of the latest is a high dependency of these economies on fossil fuels, which is quantitatively demonstrated through the share of oil and gas revenues in total export, but also in gross domestic product composition. This high economic dependency on natural resources on one hand has recently generated a material wealth of Middle Eastern countries...
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Cost-Efficient EM-Driven Size Reduction of Antenna Structures by Multi-Fidelity Simulation Models
PublikacjaDesign of antenna systems for emerging application areas such as the Internet of Things (IoT), fifth generation wireless communications (5G), or remote sensing, is a challenging endeavor. In addition to meeting stringent performance specifications concerning electrical and field properties, the structure has to maintain small physical dimensions. The latter normally requires searching for trade-off solutions because miniaturization...
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Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
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Investigation of volatile low molecular weight compounds formed during continuous reclaiming of ground tire rubber
PublikacjaGround tire rubber was thermo-mechanically reclaimed at different temperature conditions (80, 120, 160 °C) using a co-rotating twin screw extruder. The progress of ground tire rubber reclaiming was evaluated with specific mechanical energy, sol fraction and thermogravimetric analysis. Volatile organic compounds (VOCs) including volatile sulfur compounds (VCSs) released from ground tire rubber and ground tire rubber after reclaiming...
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Cost-Efficient Surrogate Modeling of High-Frequency Structures Using Nested Kriging with Automated Adjustment of Model Domain Lateral Dimensions
PublikacjaSurrogate models are becoming popular tools of choice in mitigating issues related to the excessive cost of electromagnetic (EM)-driven design of high-frequency structures. Among available techniques, approximation modeling is by far the most popular due to its versatility. In particular, the surrogates are exclusively based on the sampled simulation data with no need to involve engineering insight or problem-specific knowledge....
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublikacjaDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Molecular and structural basis of inner core lipopolysaccharide alterations in Escherichia coli: incorporation of glucuronic acid and phosphoethanolamine in the heptose region.
PublikacjaIt is well established that lipopolysaccharide (LPS) often carries nonstoichiometric substitutions in lipid A and in the inner core. In this work, the molecular basis of inner core alterations and their physiological significance are addressed. A new inner core modification of LPS is described, which arises due to the addition of glucuronic acid on the third heptose with a concomitant loss of phosphate on the second heptose. This...
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Reliable data-driven modeling of high-frequency structures by means of nested kriging with enhanced design of experiments
PublikacjaData-driven (or approximation) surrogate models have been gaining popularity in many areas of engineering and science, including high-frequency electronics. They are attractive as a way of alleviating the difficulties pertinent to high computational cost of evaluating full-wave electromagnetic (EM) simulation models of microwave, antenna, and integrated photonic components and devices. Carrying out design tasks that involve massive...
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Scalability of surrogate-assisted multi-objective optimization of antenna structures exploiting variable-fidelity electromagnetic simulation models
PublikacjaMulti-objective optimization of antenna structures is a challenging task due to high-computational cost of evaluating the design objectives as well as large number of adjustable parameters. Design speedup can be achieved by means of surrogate-based optimization techniques. In particular, a combination of variable-fidelity electromagnetic (EM) simulations, design space reduction techniques, response surface approximation (RSA) models,...
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Fast multi-objective optimization of antenna structures by means of data-driven surrogates and dimensionality reduction
PublikacjaDesign of contemporary antenna structures needs to account for several and often conflicting objectives. These are pertinent to both electrical and field properties of the antenna but also its geometry (e.g., footprint minimization). For practical reasons, especially to facilitate efficient optimization, single-objective formulations are most often employed, through either a priori preference articulation, objective aggregation,...
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Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublikacjaSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
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Analysis of molecular structure of starch citrate obtained by a well-stablished method
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Molecular action of isoflavone genistein in the human epithelial cell line HaCaT
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Molecular Dynamics Study of the Internal Water Molecules in Vasopressin and Oxytocin Receptors
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Molecular Diagnostics of Brain Tumours by Measuring the 5-Methylcytosine Level in Their DNA
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Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation
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Molecular Diffusion Simulation on ARUZ – Massively-parallel FPGA-based Machine
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A Model of Thermally Activated Molecular Transport: Implementation in a Massive FPGA Cluster
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Study of the transport properties of a molecular junction as a function of the distance between the leads
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Molecular epidemiology of chronic hepatitis B virus infection in northern Poland
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Molecular Profiling for Predictors of Radiosensitivity in Patients with Breast or Head-and-Neck Cancer
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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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Molecular self-assembly and optical activity of chiral thionooxalamic acid esters
PublikacjaZsyntezowano kilka optycznie czynnych estrów dietylowych kwasu bis(tiooksamowego). Związki te, z powodu ich zdolności do tworzenia ze sobą komplementarnych cyklicznych wiązań wodorowych, są potencjalnie użytecznym materiałem budulcowym większych układów supramolekularnych. Odpowiednie układy modelowe otrzymano z optycznie czynnych 1,2-diamin, które poddano acylowaniu chlorooksooctanem etylu, a następnie otrzymane półprodukty tionowano...
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Interactions of amphotericin B derivatives with lipid membranes - a molecular dynamics study
PublikacjaW pracy analizowano oddziaływanie dwóch nisko-toksycznych pochodnych amfoterycyny B (związki SAmE i PAmE) z modelami błon lipidowych. Badania wykonane zostały za pomocą dynamiki molekularnej. Modele błon oprócz fosfolipidów DMPC zawierały odpowiednio cholesterol (model błony zwierzęcej) lub ertosterol (model błony grzybowej). Analiza wyników wykazała, że obie pochodne amfoterycyny B zachowują się inaczej w błonie cholesterolowej...
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Molecular and structural characteristics of cod gelatin films modifiedwith EDC and TGase
PublikacjaCod gelatin films before and after cross-linking of gelatin with 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) or transglutaminase (TGase) have been characterized by FT-IR spectroscopy and DSC analysis. For comparison, a film prepared from unmodified pig gelatin has been also analysed. The difference spectra showed that cod gelatin during the film formation involved first of all water-to-amide hydrogen bonds, and the film...
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Molecular modeling of amphotericin B - ergosterol primary complex in water II
PublikacjaPrezentowane badania dotyczą oddziaływania antybiotyku polienowego anfoterycyny B (AmB) i ergosterolu (ERG) (typowego sterolu błonowego komórek grzybowych) na poziomie molekularnym. W odróżnieniu od badanego poprzednio kompleksu binarnego analizowany obecnie kompleks AnB/ERG/AmB charakteryzuje się zdecydowanie wiekszą stabilnością i wzglednie sztywną, sandwiczową geometrią. Za trwałość i geometrie kompleksu odpowiedzialne są oddziaływania...
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Brain/blood distribution described by a combination of partition coefficient and molecular mass
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Multiplatform metabolomics provides insight into the molecular basis of chronic kidney disease
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Separation of zinc from aqueous samples using a molecular imprinting technique
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Molecular differences in mitochondrial DNA genomes of dogs with malignant mammary tumours
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Theory and Practice of Coarse-Grained Molecular Dynamics of Biologically Important Systems
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Selected molecular and microfluidic aspects of mammalian oocyte maturation-perspectives: a review
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