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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublikacjaThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Analysis of pavement structure sensitivity to passage of oversized heavy duty vehicle in terms of bearing capacity
PublikacjaOversized heavy duty vehicles occur in traffic very rarely but they reach extremely high weights, even up to 800 tonne. The detrimental impact of these vehicles on pavement structure is much higher than in case of commercial vehicles that comprise typical traffic, thus it is necessary to assess the sensitivity of pavement structure to passage of oversized vehicles. The paper presents results of sample calculations of load equivalency factor...
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Graphene-Coated PVDF Membranes: Effects of Multi-Scale Rough Structure on Membrane Distillation Performance
PublikacjaGraphene-coated membranes for membrane distillation have been fabricated by using a wet-filtration approach. Graphene nanoplatelets have been deposited onto PVDF membrane surfaces. Morphology and physicochemical properties have been explored to evaluate the changes in the surface topography and related effects on the membrane performance in water desalination. The membranes have been tested in membrane distillation plants by using...
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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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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublikacjaIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Computer-Aided Greenery Design—Prototype Green Structure Improving Human Health in Urban Ecosystem
PublikacjaIncreasing population and urbanization, with climate change consequences, such as rising temperatures, influence public health and well-being. The search to improve the quality of life in cities becomes one of the priority objectives. A solution can be found in the role of greenery in an urban environment and its impact on human health. This opens a path toward experimentation on microclimate green structures that can be inserted...
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Multi-objective optimization of the cavitation generation unit structure of an advanced rotational hydrodynamic cavitation reactor
PublikacjaHydrodynamic cavitation (HC) has been widely considered a promising technique for industrial-scale process intensifications. The effectiveness of HC is determined by the performance of hydrodynamic cavitation reactors (HCRs). The advanced rotational HCRs (ARHCRs) proposed recently have shown superior performance in various applications, while the research on the structural optimization is still absent. The present study, for the...
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Experimental analysis of the behaviour of different types of joints in the steel structure model subjected to earthquake loading
PublikacjaThe present paper reports the results of the experimental study performed to investigate the behaviour of two different types of joints (destroyed and welded ones) in the model of the steel structure under seismic excitations. The structure was subjected to three earthquakes, namely Kobe, Loma Prieta and Northridge, using the shaking table investigation. The results obtained from the study...
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Effect of the Cavitation Generation Unit Structure on the Performance of an Advanced Hydrodynamic Cavitation Reactor for Process Intensifications
PublikacjaThe advanced rotational hydrodynamic cavitation reactors (ARHCRs) that appeared recently have shown obvious advantages compared with conventional devices in process intensifications. In ARHCRs, the cavitation generation unit (CGU) located on the rotor and stator basically determines their performance. For the first time, the present study investigated the effect of the CGU structure on the performance of a representative ARHCR...
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Simulation of fluid structure interaction in a novel design of high pressure axial piston hydraulic pump
PublikacjaA novel type of an axial, piston-driven high pressure hydraulic pump with variable capacity marks a significant improvement in the area of the hydraulic machinery design. Total discharge from hydrostatic forces eliminates a need for a servomechanism, thus simplifying operation, reducing weight and introducing the possibility of the pump displacement control by computer. PWK-type pumps, invented in the Gdansk University of Technology,...
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The interplay between dopant and a surface structure of the photocatalyst – The case study of Nb-doped faceted TiO2
PublikacjaAnatase nanoparticles, exposing the majority of the {0 0 1}, {1 0 0} and {1 0 1} facets were synthesized and doped with different niobium amount to investigate the self-trapping of the excess electrons and resulting photocatalytic activity. Photocatalyst structure and presence of excess electrons inside the obtained Nb-doped anatase samples was confirmed by the combination of structural and spectroscopic analyses. Only for the...
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RNS reverse high-speed converter with quasi-regular structure based on the Chinese Remainder Theorem
PublikacjaPrzedstawiono dwie nowe architektury szybkiego konwertera z systemuresztowego do systemu binarnego oparte o chińskie tw. o resztach. Zastosowano nowe struktury 4-operandowych sumatorów modulo 2M. Pierwsza ze struktur oparta jest o wstępne sumowanie najstarszych bitów wektorów sumy i przeniesienia na wyjściu sumatora CSA, natomiast druga o bezpośrednie wykrywanie przekroczenia 2M. Konwerter wykorzystujący drugą ze struktur charakteryzuje...
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Why set of experience knowledge structure can be considered a knowledge representattion for formal decision events?
PublikacjaOmówiono zasady reprezentacji wiedzy przy pomocy zbioru dośwadczeń. Uzasadniono wybór takiej reprezentacji na tle badańliteraturowych.
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Structure of partially reduced xPbO (1-x)SiO2 glasses: combined EXAFS and MD study
PublikacjaWykorzystując połączenie metody EXAFS (extended X-ray absorption finestructure) i symulacji MD (molecular dynamics) zbadano strukturęczęściowo zredukowanych szkieł ołowiowo-krzemianowych o różnejstechiometrii wyjściowej. W wyniku analizy uzyskano szczegółowyopis struktury lokalnej wokół atomów ołowiu i jej zmiany w funkcjiskładu szkła i poziomu redukcji. Określono również jaką tendencjędo aglomeracji w metaliczne klastry wykazują...
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Programowanie dynamiczne w rozwiązywaniu problemów szeregowania zadań w systemach o acyklicznej strukturze
PublikacjaRozważono rozrzedzone systemy niepodzielnych zadań dwuprocesorowych o jednostkowych długościach operacji oraz systemy maszyn dedykowanych (open shop,flow shop, mixed shop) o operacjach zero-jedynkowych. Przedstawiono rodzinę wielomianowych algorytmów opartych na programowaniu dynamicznym, pozwalających na znalezienie optymalnego uszeregowania względem szerokiej rodziny funkcji kryterialnych. Stopień rozrzedzenia systemu zdefiniowano...
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Effect of bio-polyol molecular weight on the structure and properties of polyurethane-polyisocyanurate (PUR-PIR) foams
PublikacjaThe increasing interest in polyurethane materials has raised the question of the environmental impact of these materials. For this reason, the scientists aim to find an extremely difficult balance between new material technologies and sustainable development. This work attempts to validate the possibility of replacing petrochemical polyols with previously synthesized bio-polyols and their impact on the structure and properties...
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Justifying the prolongation of the service life of the bearing structure of a tank car when using Y25 bogies
PublikacjaThis paper substantiates the use of Y25 bogies under tank cars in order to prolong their service life. The reported study has been carried out for a tank car with rated parameters, as well as the actual ones, registered during full-scale research. Mathematical modeling was performed to determine the basic indicators of the tank car dynamics. The differential equations of motion were solved by a Runge-Kutta method using the Mathcad...
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Unraveling the Interplay between DNA and Proteins: A Computational Exploration of Sequence and Structure-Specific Recognition Mechanisms
PublikacjaMy PhD dissertation focused on DNA-protein interactions and the recognition of specific DNA sequences and structures. I discovered that acidic amino acid residues (Asp/Glu) play a crucial role by exhibiting a preference for cytosine. Their contribution to binding affinity depends on nearby cytosines, balancing electrostatic repulsion with specific interactions. Acidic residues act as negative selectors, discouraging non-cytosine...
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Cubane Like Structure of a Silanethiol Primary Amine Assembly a Novel, Unusual Hydrogen Bond Pattern.
PublikacjaMetodą rentgenowskiej analizy strukturalnej wyznaczono struktury krystaliczne i cząsteczkowe trzech soli amoniowych: (t-BuO)3SiS(-)H3N(+)Bu-t, (i-PrO)3SiS(-)H3N(+)Bu-t i (t-BuO)3SiS(-)H3N(+)(CH2)2CH(CH3)2. Wszystkie trzy związki w ciele stałym tworzą tetramery w których atomy S i N wyznaczają w przybliżeniu naroża sześcianu. Trwałość tych agregatów, oprócz sił elektrostatycznego przyciągania, zapewnia sieć wiązań wodorowych N-H
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An algorithm for preliminary estimating hull structure mass and mass centre height of inland navigation ships
PublikacjaPrzedstawiono algorytm obliczeniowy służący do wstępnego wyznaczania masy i wysokości środka ciężkości konstrukcji kadłuba statków śródlądowych. Algorytm opracowano opierając się na zaleceniach zawartych w Przepisach Klasyfikacji i Budowy Statków Śródlądowych PRS oraz zastosowano uproszczoną metodę wyznaczania mas usztywnień poszycia kadłuba. Algorytm dotyczy wymiarowania konstrukcji klasycznych statków służących do przewozu drobnicy,...
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The effect of morphology and crystalline structure of Mo/MoO3 layers on photocatalytic degradation of water organic pollutants
PublikacjaMolybdenum oxide layers were formed by anodization of the Mo metallic foil in a water/ethylene glycol-based electrolyte containing fluoride ions. The as-prepared, amorphous samples were annealed in air at different temperatures in a range from 100 �C to 700 �C. The crystal phase and morphology of anodized and annealed MoO3 layers were investigated using X-ray diffraction, Raman spectroscopy, and scanning electron microscopy. The...
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Multiparameter sensitivity analysis of a GFRP composite footbridge of a sandwich structure and U-shaped cross-section
PublikacjaThe paper deals with multiparameter sensitivity analysis of a composite footbridge. A shell‐like structure is 14.5 m long shows U‐shaped cross‐section and inner service dimensions 1.3 × 2.5 m. Glass fiber reinforced polymer GFRP laminate constitutes faces of a sandwich structure while PET foam received from recycled bottle builts a core. The structure was divided into 285 independent areas where the thickness of laminates and stiffness...
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublikacjaThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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Green thermoplastic poly(ether-urethane)s – synthesis, chemical structure and selected properties investigation
PublikacjaThis work aimed to characterize the effect of the monomers chemical structure on the selected properties of the green thermoplastic poly(ether-urethane)s. During synthesis two types of polyether biopolyols, 4,4′-diphenylmethane diisocyanate and bio-based 1,3-propanediol were employed. Materials were synthesized with the use of two step method and two different prepolymers, which were mixed together in equimolar quantities. Obtained...
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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 ( M = Sr, Ba)
PublikacjaIntermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tunabilty makes them suitable platforms to realize targeted electronic properties starting from the symmetries hidden in their unit cell. Here, we investigate the family of the recently discovered intermetallics MCo2Al9 (M=Sr, Ba) and we unveil their electronic structure....
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Structure-Property Relationship and Multiple Processing Studies of Novel Bio-Based Thermoplastic Polyurethane Elastomers
PublikacjaCurrently, the growing demand for polymeric materials has led to an increased need to develop effective recycling methods. This study focuses on the multiple processing of bio-based thermoplastic polyurethane elastomers (bio-TPUs) as a sustainable approach for polymeric waste management through mechanical recycling. The main objective is to investigate the influence of two reprocessing cycles on selected properties of bio-TPUs....
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Self-assembly, stability and conductance of amphotericin B channels: bridging the gap between structure and function
PublikacjaAmphotericin B (AmB), one of the most powerful but also toxic drugs used to treat systemic mycoses, is believed to selectively permeabilize fungal cell membranes to ions in a sterol-dependent manner. Unfortunately, the structure of the biologically active AmB channels has long eluded researchers, obstructing the design of safer alternatives. Here, we investigate the structural and thermodynamic aspects of channel formation, stability,...
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Effect of Nb and Al on in vitro dissolution behavior and structure of Na2O-MgO CaO-P2O5 glasses
PublikacjaIn vitro dissolution, structure, and thermal properties of the glass series Na2O-MgOsingle bondCaOsingle bondNb2O5 -Al2O3-P2O5 were studied. The dissolution behavior in phosphate-buffered saline (PBS) confirmed the potential bioactive properties of tested glasses. The dissolution process was found to depend on the Al, Nb, and Mg contents. Al, respectively, suppresses the Nb and accelerates the Mg release process from the glasses....
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Impact of the Finite Element Mesh Structure on the Solution Accuracy of a Two-Dimensional Kinematic Wave Equation
PublikacjaThe paper presents the influence of the finite element mesh structure on the accuracy of the numerical solution of a two-dimensional linear kinematic wave equation. This equation was solved using a two-level scheme for time integration and a modified finite element method with triangular elements for space discretization. The accuracy analysis of the applied scheme was performed using a modified equation method for three different...
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Synthesis, Structure, and Spectroscopic Properties of Calcium Thiophenecarboxylate Polymers. Structural Comparison with Analogous Lead Complexes
PublikacjaThree 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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Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications
PublikacjaOver the past few years, metal halide perovskite solar cells have made significant advances. Currently, the single-junction perovskite solar cells reach a conversion efficiency of 25.7%. Perovskite solar cells with a wide band gap can also be used as top absorber layers in multi-junction tandem solar cells. We examined the dynamical and thermal stability, electronic structure, and optical features of In2PtX 6 (X = Cl, Br, and I)...
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Fatigue of titanium alloy Ti6Al4V with diamond structure obtained by Laser Power Bed Fusion method
PublikacjaThis paper presents the results of fatigue tests conducted on Ti6Al4V titanium alloy with diamond structure obtained by the Laser Power Bed Fusion method. Samples used in tests were printed with porosities: 81%, 73%, 50%, 34% and near-zero porosity. Samples were subjected to cyclic tests with a constant stress amplitude. The number of cycles until sample failure was registered. Obtained fatigue test results made it possible to...
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Microcrystalline Cellulose Management in the Production of Poly(ether-urethane)s- Structure, Morphology, and Thermal Characteristic
PublikacjaIn response to the demand of polymer industry for reducing the use of synthetic chemicals, eco-friendly materials are investigated. In the presented study, bio-based poly(ether-urethane)s were prepared by using microcrystalline cellulose (MCC) and polyether polyol and 1,3-propanediol derived from corn sugar. A step towards sustainability was taken by incorporating bio-based compounds and cellulose, consequently, bio-waste are utilized...
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Elucidating the impact of enzymatic modifications on the structure, properties, and applications of cellulose, chitosan, starch and their derivatives: a review
PublikacjaPolysaccharides, as one of the most prominent natural biopolymers, display numerous biological activities and industrial applications. Nevertheless, some polysaccharides lack biological properties or display weak biological activities. Besides, practical usages of polysaccharides still remain challenging because of their poor solubility and inappropriate hydrophilic/hydrophobic balance. Hence, enzymatic or chemical modifications...
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Analysis of the structure of the atomized fuel spray with marine diesel engine injector in the early stage of injection
PublikacjaThis paper presents the results of the experimental research of the atomized fuel spray with the marine diesel engine injector in the constant volume chamber. The specificity of the phenomena occurring in the marine engine cylinder was the reason to use the optical visualisation method in the studies – the Mie scattering technique. This work presents an analysis of the influence of different geometry of outlet orifice and opening...
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GEODEZJA WYŻSZA - ĆWICZENIA 2021
Kursy OnlineObliczenia z zakresu trygonometrii sferycznej:twierdzenie sinusów, cosinusów dla boków, cosinusów dla kątów oraz tangensów. wzory Borda, analogie Nepera. Nadmiar sferyczny. Pole powierzchni trójkąta sferycznego. Zadania z zakresu podstawowych obliczeń na elipsoidzie, linia geodezyjna na powierzchni elipsoidy obrotowej. Przenoszenie współrzędnych na elipsoidzie, zadanie wprost i odwrotne
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Robert Bogdanowicz dr hab. inż.
OsobyRobert Bogdanowicz received his Ph.D. degree with honours in Electronics from the Gdansk University of Technology. He worked as a post-doc researcher in Ernst-Moritz-Arndt-Universität Greifswald Institut für Physik. He has initiated optical emission imaging of muti-magnetron pulsed plasma and contributed to the development of antibacterial implant coatings deposited by high-power impulse magnetron sputtering. He moved back to...
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Jarosław Chojnacki prof. dr hab. inż.
OsobyUrodzony w 1961 w Bydgoszczy, absolwent Technikum Chemicznego im. I. Łukasiewicza w Bydgoszczy. Studia chemiczne ukończył na Wydziale Chemicznym Politechniki Gdańskiej w 1986 roku, broniąc pracy dotyczącej elektrod jonoselektywnych. Późniejsze badania związane były z syntezą organiczną i krzemoorganiczną a od 2002 roku z krystalografią. Praca doktorska dotyczyła silanotiolanów miedziowców, a dysertacja habilitacyjna (2010) opisywała...
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Changes in the ownership structure of the banking sector (percentage share) in 1995-2004
Dane BadawczeAnalyzing the data, one can observe a steadily declining share of the State Treasury in the shareholding structure of banks. In 1995, the state owned over 40% of bank assets (counting directly the share of the State Treasury and indirectly through enterprises organized under state legal persons). At the same time, it should be noted that the NBP is...
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Structure and optical measurements of Eu doped tellurium oxide thin films
Dane BadawczeThin films were deposited by magnetron sputtering method and simultaneously heated at 200 oC. Presence of Eu ions and their valence states was confirmed by X-ray photoemission spectroscopy measurements. The structure of the films as well as the influence of europium dopant on crystalline structure of the films was examined by X-ray diffraction method. ...
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Morphology and structure of V2O5 nanorods deposited on the silicon substrate after reduction
Dane BadawczeThe DataSet contains the XRD patterns and SEM micrographs of V2O5 nanorods on the silicon substrate after thermal treatment under a reducing atmosphere. Thin films were annealed at 500C for 40 under a reducing atmosphere (94% Ar, 6% H2).
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Syntheses and crystal structures of lithium derivatives of diphosphanes R2P-P(SiMe3)Li·3L, R = Ph, iPr and iPr2N, L = THF or DME
PublikacjaW wyniku reakcji R2P-P(SiMe3)2 z BuLi w THF lub DME powstają pochodne litowe difosfanów R2P-P(SiMe3)Li·3L. Dla R = iPr oraz iPr2N powstają sole R2P-P(SiMe3)Li·3THF, w których atom litu jest czterokrotnie koordynowany a dla R = Ph powstaje sól [Li·3DME]+[Ph2P-PSiMe3]-, która posiada budowę jonową. W reakcji BuLi z Ph2P-P(SiMe3)2 powstają znaczne ilości produktów ubocznych: Ph2P-PPh2 i LiP(SiMe3)2.
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A method of two-terminal excess noise measurement with a reduction of measurement system and contact noise
PublikacjaPrzedstawiono metodę i system do pomiaru szumów nadmiarowych dwójników elektrycznych ze znaczną redukcją wpływu szumów własnych systemu pomiarowego i szumów kontaków. Proponowana metoda może byc zastosowana do pomiaru szumów elementów z wyprowadzonymi końcówkami, bądź też struktur, gdy jako wzorcowy szum odniesienia może zostać zastosowany szum struktury rezystywnej wytworzonej bezpośrednio na strukturze w otoczeniu elementu testowanego.
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Konfrontowanie reprezentatywnych struktur spektralnych odpowiedzi impulsowej kanału głosowego [Confronting representative spectral structures of vocal tract pulse responses]
Publikacja -
Żuławskie domy podcieniowe. Przyczyny degradacji i problematyka konserwatorska zabytkowych struktur architektonicznych w środowisku kulturowym Delty Wisły
Publikacja.
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Rola konsultacji społecznych w procesie tworzenia planów zagospodarowania przestrzennego i rewitalizacji struktur miejskich na przykładzie Wiednia
PublikacjaW artykule omówiono politykę przestrzenną i społeczną Wiednia, porównano zaawansowanie demokratyzacji procesu planowania przestrzennego w Austrii i w Polsce, przedstawiono projekty i realizacje wiedeńskie.
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Metody wyznaczania kąta tarcia wewnętrznego piasku na podstawie sondowań statycznych CPTU
PublikacjaAnaliza metod wyznaczania kąta tarcia wewnętrznego piasków na podstawie sondowań statycznych CPTU. Metodyka badań w komorze kalibracyjnej oraz analizy teorii nośności granicznej i sferycznego odkształcenia. Wpływ stopnia zagęszczenia, poziomu naprężenia oraz ściśliwości piasku na wartośći kąta tarcia wewnętrznego.
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Katarzyna Merkel dr hab.
OsobyOver the past 15 years, my work has mainly been related to the study of liquid crystal compounds with a diverse structure (discotic, dendrimeric, banana, bimedogenic, uniaxial and biaxial nematics and smectics) as well as polymeric materials (biopolymers, nano-composites) and biological materials. My work concerned mainly the issues of organization, observation of orientation effects, studying the dynamics of molecular processes...
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Warthin tumor - Female, 57 - Tissue image [7070729594564951]
Dane BadawczeThis is the histopathological image of PAROTID GLANID tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Warthin tumor - Female, 57 - Tissue image [7070729594567011]
Dane BadawczeThis is the histopathological image of PAROTID GLANID tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.