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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Global variation in anastomosis and end colostomy formation following left‐sided colorectal resection
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On the formation process of silicon carbide nanophases via hydrogenated thermally induced templated synthesis
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Formation and electronic properties ofBC3single-wall nanotubes upon boron substitution of carbon nanotubes
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Mechanism of the ethanol-based (C2H5OH2)+(SbF6)− salt formation by the superacid-catalyzed acetaldehyde hydrogenation
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Importance of biofilm formation by uropathogenic E. coli Dr+ strains in urinary tract infections
PublikacjaImportance of biofilm formation by uropathogenic E. coli Dr+ strains in urinary tract infections
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Influence of ethylene glycol on CaCO3 particles formation via carbonation in the gas-slurry system
PublikacjaStrącanie węgalnu wapnia przebiegało w układzie gaz-zawiesina w reakcji wodorotlenku wapnia z dwutlenkiem węgla. Proces precypitacji był prowadzony w obecności glikolu etylenowego. Użyty dodatek organiczny zmieniał lepkość mieszaniny reakcyjnej oraz rozpuszczalność dwutlenku węgla i węgalnu wapnia, co miało wpływ na warunki precypitacji CaCO3. Wzrost stężnia glikolu etylenowego w mieszaninie reakcyjnej powodował większe zużycie...
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Electrochemical formation of the adduct between antitumor agent C_1311 and DNA nucleoside dG. 75.
PublikacjaPrzyjmuje się, że metaboliczna aktywacja przeciwnowotworowej pochodnej C_1311 jest procesem koniecznym dla jej aktywności przeciwnowotworowej. Wykazano wcześniej, że taka aktywacja prowadzi do kowalencyjnego wiązania się leku z DNA w komórce nowotworowej. Aby zbadać molekularny mechanizm powyższej reakcji metabolicznej przeprowadzono badania elektrochemicznego utleniania pochodnej C_1311. Wykazano w pracy, że dwa produkty elektrochemicznego...
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Diastereoselective formation of glucoluril dimers: isomerization mechanismand implications for cucurbit[n]uril synthesis
PublikacjaZaprezentowano syntezę pochodnych glikolurylu tworzących ściśle sprecyzowane dimeryczne struktury w roztworze wodnym. Opisano diastereoselektywną syntezę pochodnych o strukturze amfifilowej. Przedstawiono mechanizm reakcji oraz struktury krystalograficzne wybranych związków.
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Computer study of the lead-germanium alloy formation in over-reduced lead-germanate glass
PublikacjaPraca poświęcona jest badaniom dynamiczno-molekularnym struktury zredukowanego szkła ołowiowo-germanianowego o składzie 1Pb 1Ge 1GeO2. Analizie poddano strukturę matrycy szkła, GeO2 i osadzonej w niej fazy metalicznej, którą formują neutralne atomy Pb i Ge.
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Fracture surface formation of notched 2017A-T4 aluminium alloy under bending fatigue
PublikacjaThe effect of cyclic loading on facture surface topology in notched components made by aluminium alloys is not completely clear. Fractogra-phy and fracture mechanics can help to understand this interdependency. This paper aims to study the distribution of the fracture surface roughness of notched 2017A-T4 aluminium alloy after bending fatigue using an optical focus-variation surface measurement technique by applying the fracture...
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Epoxy/Ionic Liquid-Modified Mica Nanocomposites: Network Formation–Network Degradation Correlation
PublikacjaWe synthesized pristine mica (Mica) and N-octadecyl-N’-octadecyl imidazolium iodide (IM) modified mica (Mica-IM), characterized it, and applied it at 0.1–5.0 wt.% loading to prepare epoxy nanocomposites. Dynamic differential scanning calorimetry (DSC) was carried out for the analysis of the cure potential and kinetics of epoxy/Mica and epoxy/Mica-IM curing reaction with amine curing agents at low loading of 0.1 wt.% to avoid particle...
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The effect of high pressure on formation of volatile amines in minced meat of cod (Gadus morhua)
PublikacjaThe effects of high pressure at subzero temperature (193 MPa, at −20 °C) on inactivation of natural microflora of cod meat and degradation of trimethylamine oxide (TMAO) to trimethylamine (TMA) during refrigerated storage and to dimethylamine (DMA) and formaldehyde (FA) during frozen storage were investigated. The content of TMA, DMA and FA in cod meat did not change immediately after pressure treatment. During 40 days of frozen...
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Refined theoretical study of radiative association: Cross sections and rate constants for the formation of SiN
PublikacjaRadiative association of silicon mononitride (SiN) in its two lowest molecular electronic states is studied through quantum and classical dynamics. Special attention is paid to the behavior of the cross section at high collision energies. A modified expression for the semiclassical cross section is presented which excludes transitions to continuum states. This gives improved agreement with quantum mechanical perturbation theory...
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Monosubstituted hydrazone β-cyclodextrin derivatives for pH-sensitive complex formation with aromatic drugs
PublikacjaA new and convenient synthetic pathway was developed to produce monosubstituted cyclodextrins with high yields. Each of the β-cyclodextrin derivatives described in this work has an aromatic substituent connected with cyclodextrin core by a pH-sensitive hydrazone linker and a carbon chain. Carbon chains differ in lengths having one or three carbon atoms. The correlation between water solubility and linker length was determined using...
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Energetics of formation and stability in high pressure steam of barium lanthanide cobaltite double perovskites
PublikacjaThis study concerns energetics of formation and the stability in high water partial pressure of BaLnCo2O6−δ, (Ln = La, Pr, Nd, and Gd) (BLnC) and BaGd1−xLaxCo2O6−δ, where x = 0.2, 0.5, and 0.7 (BGLC) double perovskite cobaltites. Those materials are extensively studied due to their potential applications as a positrode in electrochemical devices. Therefore, their stability under such conditions is a key issue. All investigated...
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E-experiments in physics. Proper business process management, collaborative development process and project management guidance – remedy for avoiding the main IT project’s failure
PublikacjaOnly a few of learning aids and simulations of physical phenomena allow for building interactive experiments; experiments similar to those that should be conducted in physics laboratories at schools. Group of staff from Gdansk University of Technology decided to fill this market niche by designing and constructing a set of virtual experiments – so called e-experiments. To avoid common problems that a lot of IT products brought...
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Mn-Co spinel coatings on Crofer 22 APU by electrophoretic deposition: Up scaling, performance in SOFC stack at 850 °C and compositional modifications
PublikacjaCeramic coatings for metallic interconnects play a key role in limiting corrosion and chromium evaporation in solid oxide cells. This study presents the upscaling of the electrophoretic deposition (EPD) technique to process Mn-Co spinels on real-dimension Crofer 22 APU interconnects and the test in a SOFC stack. Area specific resistance of long-term test conducted for 5000 h at 850 °C demonstrated that two-steps sintering has a...
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High-temperature oxidation of the Crofer 22 H ferritic steel with Mn1.45Co1.45Fe0.1O4 and Mn1.5Co1.5O4 spinel coatings under thermal cycling conditions and its properties
PublikacjaThe aim of the presented study was to deposit protective-conducting Mn1.45Co1.45Fe0.1O4 and Mn1.5Co1.5O4 spinel coatings on the Crofer 22 H ferritic steel by means of electrophoresis and to evaluate their physicochemical properties after high-temperature oxidation under thermal cycling conditions. When the Crofer 22 H steel – whether uncoated or coated with the two spinels – was oxidized in 48-h cycles involving a temperature of...
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Skład moczu jako źródło informacji o narażeniu zawodowym na związki organiczne = Urine as a source of information on accupational exposure to organic compounds - A review
PublikacjaW publikacja przedstawiono przegląd informacji na temat wykorzystania próbek moczu ludzkiego do badań analitycznych, prowadzonych w celu uzyskania informacji o ekspozycji zawodowej na związki organiczne. Toksyczne działanie większości z tych związków stwarza nadal duże zagrożenie wystąpienia chorób zawodowych. Stąd też bardzo ważne jest wykorzystanie monitoringu biologicznego do ocena ryzyka zawodowego. W pracy przedstawiono również...
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Yield surface identification of CP-Ti and its evolution reflecting pre-deformation under complex loading
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Bending and buckling formulation of graphene sheets based on nonlocal simple first-order shear deformation theory
PublikacjaThis paper presents a formulation based on simple first-order shear deformation theory (S-FSDT) for large deflection and buckling of orthotropic single-layered graphene sheets (SLGSs). The S-FSDT has many advantages compared to the classical plate theory (CPT) and conventional FSDT such as needless of shear correction factor, containing less number of unknowns than the existing FSDT and strong similarities with the CPT. Governing...
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Residue-Pole Methods for Variability Analysis of S-parameters of Microwave Devices with 3D FEM and Mesh Deformation
PublikacjaThis paper presents a new approach for variability analysis of microwave devices with a high dimension of uncertain parameters. The proposed technique is based on modeling an approximation of system by its poles and residues using several modeling methods, including ordinary kriging, Adaptive Polynomial Chaos (APCE), and Support Vector Machine Regression (SVM). The computational cost is compared with the traditional Monte-Carlo...
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Conformation analysis and semiclassical dynamics study of charge exchange process induced by collision of C2+ ions with tetrahydrofuran
PublikacjaWe present the results of recent investigations of charge transfer processes in the collisions of C²⁺ ions with heterocyclic molecules of tetrahydrofuran.
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Multifunctional catalyst-assisted sustainable reformation of lignocellulosic biomass into environmentally friendly biofuel and value-added chemicals
PublikacjaRapid urbanization is increasing the world's energy demand, making it necessary to develop alternative energy sources. These growing energy needs can be met by the efficient energy conversion of biomass, which can be done by various means. The use of effective catalysts to transform different types of biomasses will be a paradigm change on the road to the worldwide goal of economic sustainability and environmental protection. The...
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Effect of nitrogen doping on TiOxNythin film formation at reactive high-power pulsed magnetron sputtering
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The organophosphorus sulfenyl bromides as versatile reagents for cysteine derivatives functionalization by unsymmetrical disulfide bond formation
PublikacjaWe have developed a convenient method for the synthesis of L-cysteine unsymmetrical disulfides under mild conditions with good to excellent yields. Described method is based on the straightforward preparation of the organophosphorus sulfenyl bromide readily available from bis-(5,5-dimethyl-2-thiono-1,3,2-dioxaphosphorinanyl) disulfide. The unsymmetrical disulfides can be obtained for L-cysteine derivatives and thiols bearing neutral...
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Natural and anthropogenic influences on ice formation on various water bodies of the Silesian Upland (southern Poland)
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Graphene nanoflakes functionalized with cobalt/cobalt oxides formation during cobalt organic framework carbonization
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Prediction of the structures of proteins with the UNRES force field, including dynamic formation and breaking of disulfide bonds
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Formation of surface layer in metal matrix composite A359/20SiCP during laser assisted turning
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Susceptibility to biofilm formation on 3D-printed titanium fixation plates used in the mandible: a preliminary study
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Impedimetric Method to Monitor Biological Layer Formation on Central Venous Catheters for Hemodialysis Made of Carbothane
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The mechanism of tert-butylthiol formation via hydrosulfurization of isobutene catalyzed by superacids (HBF4, HAsF6, and HSbF6)
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Attaching Be or Mg to BH3 results in the formation of BeBH3 and MgBH3 molecules capable of forming stable anions
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Alternative Local Melting-Solidification of Suspended Nanoparticles for Heterostructure Formation Enabled by Pulsed Laser Irradiation
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublikacjaFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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Formation of OH Radicals as Evidence of Intramolecular Hydrogen Migration in Cation-Induced Dissociation of Furan Molecules
PublikacjaWe present the experimental results on a hydrogen atom migration preceding fragmentation of the furan molecules induced by the H3+ and C+ impact. The excited OH(A2Σ+) radical has been detected among the furan decomposition products using collision-induced emission spectroscopy. However, the OH moiety is absent in the furan ring skeleton, so detecting the OH(A2Σ+→X2Π) luminescence indicates the intramolecular H atom relocation prior...
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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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Hunting for the Magnesium(I) Species: Formation, Structure, andReactivity of some Donor-Free Grignard Compounds
PublikacjaMagnesium bromide radicals have to be prepared as high-temperature molecules and trapped as a metastable solution because a seemingly simple reduction of donor-free Grignard compounds failed. However, the essential role of magnesium(I) species during the formation of Grignard compounds could be demonstrated experimentally.
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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Unassisted formation of hemiaminal ether from 4-aminopyridine and o-vanillin - experimental and theoretical study
PublikacjaThe reactions between o-vanillin and three isomeric aminopyridines lead to imines of diverse spatial conformation and reactivity. The direct products of these simple reactions carried out in methanol are either imine compounds formed in the reactions of 2- amino- and 3-aminopyridine with o-vanillin or the α-aminoether formed in the reaction of o-vanillin with 4-aminopyridine. The Schiff-type derivative of 4-aminopyridine and o-vanillin,...
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Impact of Climate Change on a Runoff Formation in Seaside Catchment Area on the Example of the Babica River Catchment
PublikacjaThe paper presents the impact of taking into account climate change in the perspective of 2050 on the results of hydrological calculations of characteristic flows in the hydrographically diverse seaside catchment area on the example of the Babica river catchment. A mathematical model of the Babica river catchment was made in the HEC-HMS program. The SCS method was used. The outflow from the basin was analysed for waters with...
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The stereoselective formation of β-lactams with acyl ketenes generated from 5-acyl-Meldrum's acids
PublikacjaAcyl ketenes formed during thermal decompositions of 5-acyl-2,2-dimethyl-1,3-dioxa-4,6-diones undergo stereoselective [2+2] cycloaddition to chiral aldimines. We report the first example of optically active 3-acyl-β-lactams formation from Meldrum’s acid derivatives.
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Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations
PublikacjaIn this work, we shall estimate via computer simulations the homogeneous nucleation rate for the methane hydrate at 400 bars for a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were used for water and methane, respectively. To estimate the nucleation rate, the seeding technique was employed. Clusters of the methane hydrate of different sizes were inserted into the aqueous phase of a two-phase gas–liquid...
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Evidence for widespread occurrence of copper in Late Neolithic Poland? A deposit of Funnel Beaker Culture bone products at site 2 in Osłonki (Kuyavia, central Poland)
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Physicochemical properties of Mn1.45Co1.45Cu0.1O4 spinel coating deposited on the Crofer 22 H ferritic steel and exposed to high-temperature oxidation under thermal cycling conditions
PublikacjaThe Crofer 22 H ferritic steel substrate was coated with an Mn1.45Co1.45Cu0.1O4 spinel by means of electrophoresis. After high-temperature oxidation under thermal cycling conditions, the physicochemical properties of the obtained system were evaluated. During 48-h cycles that involved heating the samples up to temperatures of either 750 or 800 °C, the oxidation kinetics of both coated and unmodified steel approximately obeyed...
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Comparative analysis of the theoretical models of ideal propulsor, ideal fluid brake, ideal screw propeller and ideal axial wind turbine
PublikacjaThe article presents a detailed discussion of four different fluid dynamics devices.These devices are presented with all relevant mathematical formulae regarding the forces, the power and the efficiency. It is demonstrated that application of the Betz theorem to axial wind turbines is not correct and it underestimates the maximujm achievable efficiency. This conclusion is supported by numerical calculations.
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Emission and properties of airborne wear particles from train brake friction materials based on novolac phenolic resins and butadiene rubbers
PublikacjaThe emission of airborne particulate matter from a train brake depends on the formulation of its friction material. This study investigates the emission and properties of wear particles from train brake friction materials based on straight or resorcinol-modified novolac phenolic resin and nitrile or styrene butadiene rubber used as binding ingredients. The wear particles are generated by a pin-on-disc tribomachine inside an aerodynamic...
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FBG Strain Monitoring of a Road Structure Reinforced with a Geosynthetic Mattress in Cases of Subsoil Deformation in Mining Activity Areas
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