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Binuclear Co(II), Zn(II) and Cd(II) tri-tert-butoxysilanethiolates. Synthesis, crystal structure and spectroscopic studies.
PublikacjaA series of Co(II), Zn(II) and Cd(II) complexes have been synthesized in reaction of respective metal tri-tert-butoxysilanethiolates with pyrazine 1 and 2 and 1,2-bis(2-pyridyl)ethylene 3–5. All compounds have been characterized by single-crystal X-ray structure determination, elemental analysis, FT-IR and thermogravimetry. Obtained complexes are bimetallic with the formula of [M{SSi(OtBu)3}2(μ-L)]2 and metal ions bridged by N,N′-spacer....
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Determination of pharmaceuticals in fish: method optimization and occurrence in different species from Mediterranean rivers
PublikacjaThe multi-residue analytical method developed, based on accelerated solvent extraction, gel permeation chromatography purification and UPLC-MS/MS analysis allowed the simultaneous determination of 21 pharmaceuticals. Recoveries obtained for most of the target compounds were higher than 50%. The application of UPLC-MS/MS operating in the MRM mode, with two transitions monitored for each compound, provided good sensitivity and selectivity....
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Zastosowanie reguł rozmytych w komputerowej animacji postaci
PublikacjaPrzedmiotem badawczym rozprawy jest wykazanie możliwości wspomagania komputerowej animacji postaci poprzez wykorzystanie metod inteligentnych, szczególnie logiki rozmytej, w taki sposób, aby możliwe było uzyskiwanie animacji płynnych i nacechowanych stylistycznie, dla których punktem wyjścia są animacje schematyczne, które nie posiadają tych cech. Wiedza zawarta w literaturze animacji i wiedza oparta na wynikach wydobywania danych...
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Przechwytywanie wartości w modelu biznesu sieci przedsiębiorstw - osnowa teoretyczna i przypadki praktyczne
PublikacjaPodejmując prace nad zagadnieniem przechwytywania wartości w modelach biznesów sieci przedsiębiorstw Autorzy sformułowali dwa cele. Pierwszy nakierowany był na sformułowanie osnowy teoretycznej przechwytywania wartości przez sieć przedsiębiorstw. Drugi obejmował przedstawienie przypadków praktycznych przechwytywania wartości. Dążąc do osiągnięcia pierwszego celu sformułowano definicję sieci przedsiębiorstw przyjmując, że sieć przedsiębiorstw...
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Mówiące Mapy
PublikacjaW referacie zaprezentowana została koncepcja oraz wizja prototypu implementacji dedykowanego systemu informacji przestrzennej (GIS) wspierającego samodzielne poruszanie się i nawigację po terenie miejskim osób niewidomych. Po wprowadzeniu w zagadnienie, omówiono wykorzystanie bazy danych przestrzennych miejskiej sieci tras dostępnych dla osób pieszych, co umożliwia systemowi automatyczne znajdowanie optymalnej trasy z punktu...
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Cavitacion erosion, influence of electrochemical corrosion on cavitation - a review
PublikacjaZjawisko kawitacji polega na narastaniu, a następnie zapadaniu się i implozji pęcherzy wypełnionych gazem lub parami. Zachodzi ono niemalże we wszystkich układach hydrodynamicznych np. w pompach, zaworach, na śrubach okrętowych, turbinach, hydropłatach itp. na skutek lokalnej, gwałtownej zmiany ciśnienia. W większości przypadków jest to zjawisko niepożądane, ponieważ siły generowane podczas implozji pęcherzy kawitacyjnych są tak...
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Photoconduction in the archetype organic hole transporting material TPD
PublikacjaW pracy przedstawiono charakterystykę fotoprzewodnictwa w zależności od przyłożonego pola elektrycznego, długości fali i natężenia światła wzbudzającego molekuły pochodnej diaminy (TPD)wykorzystywanej powszechnie jako organiczny przewodnik dziurowy w organicznych diodach elektroluminescencyjnych. Układy z pojedynczą warstwą TPD, kwarc/ITO/TPD/Al i kwarc/Al/TPD/Al, zostały wzbudzane od strony podłoża kwarcowego. Przy długościach...
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REGULACJA MOCY BIERNEJ W MIKROSIECIACH Z ŹRÓDŁAMI WYTWÓRCZYMI
PublikacjaW ramach projektu badawczo-rozwojowego Narodowego Centrum Badań i Rozwoju w Katedrze Automatyki Napędu Elektrycznego został zaprojektowany i wykonany system zarzą-dzania energią oraz sterowania źródłami energii o nazwie ECV-10. System zainstalowano w zakładzie produkcyjnym firmy Infracorr SP. Z o.o. wraz z źródłami energii z fotowoltaiki, wiatru i gazu ziemnego. System umożliwia pomiar ośmiu prądów i sześciu napięć, co w połączeniu...
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Diagnostyka uszkodzeń analogowych we wbudowanych systemach elektronicznych z wykorzystaniem interpretera logiki rozmytej
PublikacjaPrzedstawiono nowe podejście samo-testowania toru analogowego w systemie wbudowanym sterowanym mikrokontrolerem. Podejście to bazuje na metodzie detekcji i lokalizacji pojedynczych uszkodzeń parametrycznych i katastroficznych elementów pasywnych w układach analogowych. W etapie pomiarowym badany tor analogowy pobudzany jest okresowym przebiegiem prostokątnym generowanym przez mikrokontroler, a jego odpowiedź jest próbkowana przez...
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The quality of sewage sludge stabilized for a long time in reed basins
PublikacjaThe aim of the work was to determine changes of long-term sewage sludge quality stabilized in reed basins from 7-15 years. The following parameters were evaluated: dry matter and organic matter concentration, nitrogen, phosphorus, and selected heavy metal (Cd, Ni, Pb, Cr, Cu, Zn) fractions. The material for the investigations was collected from 4 reed basin systems (utilisated sewage sludge) located in conventional WWTPs in Denmark...
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Fate and significance of phthalates and bisphenol A in liquid by-products generated during municipal solid waste mechanical-biological pre-treatment and disposal
PublikacjaSamples of liquid by-products generated by municipal solid waste plants (MSWPs) were tested for the presence of phthalates (PAEs) and bisphenol A (BPA). The results indicated that the wastewater generated during mechanical (sorting unit - SU) and biological (composting unit - CU) pre-treatment (MBT) of residual (mixed) solid waste is a significant source of these compounds. The concentrations of PAEs (up to 32222 lg/L) and BPA...
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Strength parameters of deltaic soils determined with CPTU, DMT and FVT
PublikacjaThis paper presents the results of soil investigation in soft, normally consolidated organic soil in the estuary of Vistula river. The analysis concerns clayey mud and peat layers interbedded with loose to medium-dense sands. Several Cone Penetration Tests with pore water measurement (CPTU), Dilatometer Tests (DMT) and Field Vane Tests (FVT) were performed on the testing site. The cone factor Nkt was estimated using the results...
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Hybrid analogues of SFTI-1 modified in P1 position by β- and γ-amino acids and N-substituted β-alanines
PublikacjaA series of compounds containing either non-proteinogenic beta-/gamma-amino acids or N-substituted beta-alanine residues (beta-peptoid units) in P-1 specificity position were synthesized based on the structure of sunflower trypsin inhibitor 1 (SFTI-1). The compounds were synthesized on a solid support; the N-substituted beta-alanines (beta Nhlys and beta Nhphe) were introduced into a peptidomimetic chain via a two-step approach...
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Simple Computational Methods in Predicting Limit Load of High-Strength Cold-Formed Sections due to Local Buckling: A Case Study
PublikacjaCold-formed thin-walled sections are prone to local buckling caused by residual stresses, geometrical imperfections and inconsistency of material properties. We present a real case of buckling failure and conduct a numerical and experimental study aimed to identify methods capable of predicting such failures. It is important because designers of structures are getting more FEA-oriented and tend to avoid lengthy procedures of cold-formed...
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A Comparative Study on Methods of Distinction Between Near- and Far-Side Defects as Techniques Used Alongside with the Magnetic Flux Leakage Testing
PublikacjaResults of the finite element analysis show that a far-side defect in a steel plate, with the depth greater by 10% of the plate thickness than a near-side defect, can produce a very similar magnetic flux leakage (MFL) signal. Due to the fact that a measurement of MFL itself can lead to misclassification of a far-side defect as a near-side one, and thus to underestimation of its depth, a comparative study of three complementary...
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Structure and magnetic properties of BeO-Fe2O3-Al2O3-TeO2 glass-ceramic composites
PublikacjaIn this work, glass-ceramics in the xBeO–20Fe2O3–(80-x)TeO2 system with x = 0–25 mol% were synthesized by the traditional melt quenching route and studied by inductively coupled plasma optical emission spectroscopy, X-ray diffraction, confocal microscopy, infrared and Raman spectroscopy. BeO addition was found to support the crystallization process of Fe2O3 during melting, and an increased BeO content was associated with an increased...
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Experimental research of the effect of face milling strategy on the flatness deviations
PublikacjaIn this paper the dependencies between face milling strategy of EN AW6082-T6 aluminum alloy samples, with difference thicknesses (6, 8, and 12 mm) and two cold rolling directions, and flatness deviations were presented. Three strategies of milling included different proportions of material removed from both sides of the plates. This approach allowed to control the proportions of residual surface stresses on both sides of the specimens,...
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Single crystal growth and physical properties of MCo2Al9 (M= Sr, Ba)
PublikacjaSingle crystals of SrCo2Al and BaCo2Al9 were grown using a self-flux method. A LeBail analysis of the powder X-ray diffraction patterns show that both compounds crystallize in a hexagonal (P6/mmm) crystal structure with lattice parameters: a = 7.8995(1) Å, c = 3.9159(1) Å for SrCo2Al9, and a = 7.9162(2) Å, c = 3.9702(1) Å for BaCo2Al9 aluminide. The low temperature analysis of the heat capacity measurements give a Sommerfeld...
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Phase separation in poly(butylene terephthalate)-based materials prepared by solid-state modification
PublikacjaThe morphology of a series of poly(butylene terephthalate) (PBT)/fatty acid dimer diol (FADD)-based copolyesters prepared by solid-state modi fi cation (SSM) was studied. It was shown that in copolyesters containing less than 10 wt% FADD two different phases, i.e. a PBT crystalline phase and a PBT-rich amorphous phase, are present. The FADD residues were more or less homogeneously distributed throughout the interlamellar regions....
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Evaluation of reformer tubes degradation after long term operation
PublikacjaPurpose of this paper is to show the effect of long-term service at elevated temperatures on microstructural changes of cast steel reformer tubes made of the alloy IN-519 (24%Cr, 24%Ni, Nb). The relationship between mechanical properties and microstructure degradation is discussed. Investigations were performed on five tubes taken from ammonia reformer furnace. Tubes worked at temperature of 880C and 3,2 MPa pressure. The operation...
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Buckling and shape control of prestressable trusses using optimum number of actuators
PublikacjaThis paper describes a method to control the nodal displacement of prestressable truss structures within the desired domains. At the same time, the stress in all members is unleashed to take any value between the allowable tensile stress and critical buckling stress. The shape and stresses are controlled by actuating the most active members. The technique considers the members’ initial crookedness, residual stresses, and slenderness...
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Investigation of long-range dependencies in the stochastic part of daily GPS solutions
PublikacjaThe long-range dependence (LRD) of the stochastic part of GPS-derived topocentric coordinates change (North, East, Up) results with relatively high autocorrelation values with a focus on self-similarity. One of the reasons for such self-similarity in the GPS time series are noises that are commonly recognised to prevail in the form of the flicker noise model. To prove the self-similarity of the stochastic part of GPS time series...
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One-step recovery of REE oxalates in electro-leaching of spent NdFeB magnets
PublikacjaRecovery of rare-earth elements (REEs) from spent NdFeB magnets is receiving great attention because of high amount of neodymium and potential risk of environmental pollution. In this study, a novel environment-friendly hydrometallurgical route is proposed for efficient recovery of REEs during electrochemical leaching with sulfuric and oxalic acids. With proper adjustment of the electrolyte composition and operating conditions,...
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The biological role of prolyl oligopeptidase and the procognitive potential of its peptidic inhibitors from food proteins
PublikacjaProlyl oligopeptidase (POP) is a conserved serine protease belonging to proline-specific peptidases. It has both enzymatic and non-enzymatic activity and is involved in numerous biological processes in the human body, playing a role in e.g., cellular growth and differentiation, inflammation, as well as the development of some neurodegenerative and neuropsychiatric disorders. This article describes the physiological and pathological...
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MODELOWANIE PRZEPŁYWÓW NIEUSTALONYCH NA TERENACH ZALEWOWYCH Z WYKORZYSTANIEM DWUWYMIAROWEGO RÓWNANIA FALI DYFUZYJNEJ
PublikacjaZjawisko propagacji fali powodziowej na terenie zalewowym można modelować za pomocą równań płytkiej wody. W związku z tym, że w fazie początkowej napływu wód teren zalewowy nie jest pokryty wodą, równania płytkiej wody muszą być rozwiązywane w obszarze o zmiennej w czasie geometrii. W konsekwencji obszar ten jest ograniczony przez linię czoła propagującej fali, która oddziela teren suchy od zajętego przez wodę. W takiej sytuacji...
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Konwergencja chińskich standardów rachunkowości z MSSF
PublikacjaPostępujące procesy globalizacji oraz powstawanie korporacji międzynarodowych przyczyniły się do konieczności generowania przez rachunkowość informacji o zasięgu międzynarodowym. Międzynarodowa konwergencja standardów rachunkowości stała się zatem koniecznością. Koncentracja inwestorów na chińskim rynku, jego rozwój i wzrost znaczenia międzynarodowego spowodowały, że Chiny rozpoczęły reformę systemu rachunkowości. Opracowanie to...
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Technologie informacyjne i komunikacyjne w Polsce : stan obecny i perspektywy rozwoju
PublikacjaNowoczesne technologie informacyjne i komunikacyjne (icts - information and communication technologies) to jeden z najważniejszych elementów, który stanowi o stanie krajowej - jak i światowej - gospodarki. w literaturze można spotkać się z pew-ną dychotomią pojęciową icts. z jednej strony icts są traktowane jako sektor gospodarki, który dostarcza dóbr i usług it, przyczyniając się do wzrostu go-spodarczego i zmieniając strukturę...
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LABORATORIUM SZYBKIEGO PROTOTYPOWANIA : Inżynieria odwrotna
PublikacjaSzybkie prototypowanie (ang. Rapid Prototyping) i inżynieria odwrotna (ang. Reverse Engineering) są jednymi z najbardziej dynamicznie rozwijających się działów komputerowego wspomagania projektowania, wytwarzania i realizacji prac inżynierskich (CAD/CAM/CAE). Inżynieria odwrotna stanowi zwykle wyjściowy etap szybkiego prototypowania. Udostępnia ona metody generowania wirtualnych modeli 3D istniejących obiektów w wyniku ich pomiarów....
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A New Method for Automatic Generation of Animated Motion
PublikacjaA new method for generation of animation with a quality comparable to a natural motion is presented. Proposed algorithm is based on fuzzy description of motion parameters and subjective features. It is assumed that such processing increases naturalness and quality of motion, which is verified by subjective evaluation tests. First, reference motion data are gathered utilizing a motion capture system, then these data are reduced...
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Diffusible Hydrogen Control in Flux Cored Arc Welding Process
PublikacjaOne of the types of hydrogen degradation of steel welded joints is cold cracking. The direct cause of the formation of cold cracks is simultaneous presence of hydrogen, residual stresses and brittle structure. The way of preventing the occurring of degradation is to eliminate at least one of these factors. Practice has shown that the best solution is to control the amount of hydrogen in deposited metal. In this paper an experimental...
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Assessment of metal removal in a surface flow constructed wetland treating landfill leachate
PublikacjaThe study concerns heavy metal retention and transformation processes in a free water surface constructed wetland treating landfill leachate in a temperate climate. The total effectiveness of heavy metals removal in the analyzed CW was evaluated basing on heavy metals inflow and outflow concentrations. The concentrations of eight heavy metals (Fe, Mn, Zn, Pb, Ni, Cu, Cr, Cd) in landfill leachate (LL) and sediments were measured....
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Towards an Understanding of the Stability Assessment of Floating Buildings
PublikacjaOne of the most important aspects of the design of floating facilities such as ships, floating offshore structures or floating houses is stability. Its impact on both general safety and operational aspects renders it a fundamental consideration already in preliminary design stages. Usually, the concept of sufficient stability of floating buildings is associated with the ability to keep an allowed heel angle and residual freeboard,...
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Fatigue Bending of V-Notched Cold-Sprayed FeCoCrNiMn Coatings
PublikacjaCold-spray coatings were produced by FeCoCrNiMn high-entropy alloy powders deposited on carbon steel substrate. The coatings were realized at intermediate temperature and high pressure (at 1100 °C and 7 MPa). The coating microstructure was characterized by scanning electron microscopy and X-ray diffraction, revealing a very dense deposition and high flattening ratio of the splatted particles. This had a large influence on the...
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Experimental and numerical investigations of ultimate strength of imperfect stiffened plates of different slenderness
PublikacjaThe objective of this study is to analyse the behaviour of compressed stiffened plates of different slenderness using experimental and numerical methods. The presented results are part of a long-term project to investigate the ultimate strength of geometrically imperfect structures subjected to different degradation phenomena, including corrosion degradation and locked cracks. Several specimens were subjected to a uniaxial compressive...
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublikacjaMolecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and...
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Preparation and characterization of genipin cross-linked porous chitosan–collagen–gelatin scaffolds using chitosan–CO2 solution
PublikacjaNovel porous scaffolds composed of chitosan, collagen and gelatin were prepared by the multistep procedure involving final freeze-drying and characterized. To eliminate the need for residual acid removal from the material after drying, carbon dioxide saturation process was used for chitosan blend formulation. The use of CO2 for chitosan dissolution made the scaffold preparation process more reproducible and economically sustainable....
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Direct-Ultrasonic Assisted Microextraction Coupled with RTL-GC-FID/GC-MS as a Future Standard Procedure for Monitoring 26 potentially Allergenic Fragrances in Water Samples
PublikacjaThis research topic grew up as a result of awareness of constant anthropogenic and natural input to the environment constituents of personal care products (PCPs) residues. This group of emerging pollutants encompasses a wide range of chemicals, including potentially allergenic fragrance compounds. The aim of the present study was to investigate presence of 26 fragrance allergens in water samples. Simple and rapid methodology based...
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Isolation and structure of a covalent cross-link adduct between mitomycin C and DNA
PublikacjaA DNA cross-link adduct of the antitumor agent mitomycin C (MC) to DNA has been isolated and characterized; the results provide direct proof for bifunctional alkylation of DNA by MC. Exposure of MC to Micrococcus luteus DNA under reductive conditions and subsequent nuclease digestion yielded adducts formed between MC and deoxyguanosine residues. In addition to the two known monoadducts, a bisadduct was obtained. Reductive MC activation...
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Kwaternionowy system kryptograficzny dla zabezpieczania danych multimedialnych
PublikacjaProblemem badawczym, którego dotyczy rozprawa jest kryptograficzne zabezpieczanie danych multimedialnych, głównie obrazów i sygnałów video, przed działaniami niepowołanych osób i organizacji, chcących uzyskać do nich dostęp i mieć możliwość ich nielegalnego wykorzystania oraz modyfikacji. W rozprawie wykazano, że wykorzystanie właściwości rachunku kwaternionowego umożliwia zbudowanie kwaternionowego systemu kryptograficznego dla...
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Ocena i predykcja dynamiki epidemii COVID-19 na podstawie obecności wirusa SARS-CoV-2 w ściekach
PublikacjaCOVID-19 - wywołany przez wirusa SARS-CoV-2, prowadzący m.in. do ostrej niewydolności oddechowej, spowodował kryzys w służbie zdrowia i istotne implikacje społeczno-gospodarcze. Główną drogą przenoszenia SARS-CoV-2 jest droga kropelkowa, czyli aerozole z dróg oddechowych, generowane przez kaszel, kichanie i mówienie. Zakażenie SARS-CoV-2 może nie tylko wpływać na układ oddechowy, powodując gorączkę, kaszel, wyciek z nosa, duszność...
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The CON−H…+NH2 Blue-Shifting H-Bond Stabilizing Effect on Z Secondary Amides and Cyclic System Conformational Rearrangement through an Alkylamine-Chain Migration Pathway
PublikacjaThe paper is focusing on the amide linkage exceptional properties and usage of chemistry (conformational rearrangement, geometrical stereoisomers, spectroscopic blue shift phenomenon, protonation and deprotonation reactions, synthetic scope, and mechanistic implications). Hydrogen-bond-stabilized acylation reactions of a diamine with thioamides or nitriles reveal how substituents influence both the outcome of stereoselectivity...
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Interactions of fish gelatin and chitosan in uncrosslinked and crosslinked with EDC films: FT-IR study
PublikacjaFilms based on fish gelatin, chitosan and blend of fish gelatin and chitosan before and after cross-linking with EDC have been characterized by FT-IR spectroscopy. The FT-IR spectrum of fish gelatin film showed the characteristic amide I, amide II and amide III bands, and the FT-IR spectrum of chitosan film confirmed that the polymer was only a partially deacetylated product, and included CH3-C=O and NH2 groups, the latter both...
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Pyrrole bearing diazocrowns: Selective chromoionophores for lead(II) optical sensing
PublikacjaDiazocrowns of 18-, 21- and 23-membered rings with pyrrole residue as a part of macrocycle were for the first time used as chromoionophores in lead(II) selective optodes. Sensing properties of optodes depend on the type of macrocycle, namely its size and the type of linker: oligoether or hydrocarbon chain. The best results were obtained for optode bearing 18-membered crown with oligoether linker showing linear response range of...
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Reclaimed Rubber/Poly(ε‐caprolactone) Blends: Structure, Mechanical, and Thermal Properties
PublikacjaThe amount of elastomeric waste, especially from tires is constantly increasing on a global scale. The recycling of these residua should be considered a priority. Compounding the waste rubbers with other polymers can be an excellent alternative to reuse waste materials. This procedure requires solving the issue of the lack of compatibility between the waste rubber particles and other polymers. Simultaneously, there is a claim for...
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Influence of alkaline and oxidative pre-treatment of waste corn cobs on biohydrogen generation efficiency via dark fermentation
PublikacjaStages of waste corn cobs processing leading to the production of biohydrogen via dark fermentation are presented and discussed in this paper. Firstly, the effects of pretreatment conditions i.e. alkaline, alkaline-oxidizing and Fenton oxidizing pre-treatment of lignocellulosic biomass on the removal of lignin were examined. The solid residue obtained in the first stage was subjected to saccharification by means of enzymatic hydrolysis....
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Natural radioactivity of solid and liquid phases from shale oil and gas prospection in Pomerania
PublikacjaIonizing radiation intensity data and estimation of equivalent absorbed dose from solid and liquid samples from prospection of shale gas and oil at selected sites in Pomerania are presented. Naturally occurring radioactive materials (NORM) are associated with geological formations or fluids and can be enhanced during oil and gas production. They appear in e.g. drilling cuttings, flow back water, produced water, scale and sludge....
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Mono- and polynuclear Co(II) silanethiolates with aliphatic diamines
PublikacjaFour Co(II) complexes, [Co{SSi(OtBu)3}2(dmpda)] 1, [Co{SSi(OtBu)3}2(bda)2]n2 [Co{SSi(OtBu)3}2(pda)2]n3 and [Co{SSi(OtBu)3}2(hda)2]n4 [dmpda = 3-(dimethylamino)-1-propylamine; bda = 1.4-butanediamine; pda = 1.5-pentanediamine; had = 1.6-hexanediamine] have been synthesized and characterized using X-ray diffraction. Complex 1 is mononuclear and contains Co(II) coordinated by dmpda molecule in chelating mode, whereas compounds 3 and...
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Static Load Test on Instrumented Pile – Field Data and Numerical Simulations
PublikacjaFor some time (since 8-10 years in Poland) a special static load tests on instrumented piles are carried out. Such studies are usually of a scientific nature and provide detailed quantitative data on the load transfer into the ground and characteristics of particular soil layers interaction with a pile shaft and pile base. Deep knowledge about the pile-subsoil interaction can be applied for a various design purposes, e.g. numerical...
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Static load test on concrete pile – instrumentation and results interpretation
PublikacjaFor some time (since 8-10 years in Poland) a special static load tests on instrumented piles are carried out. Such studies are usually of a scientific nature and provide detailed quantitative data on the load transfer into the ground and characteristics of particular soil layers interaction with a pile shaft and pile base. Deep knowledge about the pile-subsoil interaction can be applied for a various design purposes, e.g. numerical...
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublikacjaWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...