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Search results for: TRYTON
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Tymon Łazarewicz dr inż.
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Łukasz Toton
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Local atomic order in low Pt-content nanocatalysts investigated in situ by XAS
PublicationThe unique features of X-ray absorption spectroscopy allow investigations of nanosized catalysts for fuel cells under working conditions. We present the results of an experiment carried out on a low Pt content electrocatalyst supported by a mesoporous heteropolyacid salt and used at the cathode of a proton exchange membrane fuel cell (PEMFC). The analysis of the EXAFS signal at the Pt L3-edge indicates that upon operating the fuel...
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Usuwanie hydrofobowych zanieczyszczeń organicznych z gleby metodą odmywania roztworami mieszanin surfaktantów cukrowych i gemini
PublicationZbadano wpływ surfaktantów gemini w mieszaninach z alkilopoliglukozydami na odmywanie heksadekanu z gleby. Dodatek surfaktantu gemini powodował wzrost usunięcia heksadekanu z gleby torfowej w stosunku do roztworów czystego Tritonu BG10. Największy wzrost efektywności uzyskano stosując hydrofilowe surfaktanty gemini Surfynole S465 i S485 w stężeniu 0,5 g/dm3. W przypadku gleby piaszczystej nie stwierdzono poprawy usunięcia heksadekanu...
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Efficient long-term conservation of Taraxacum pieninicum synthetic seeds in slow growth conditions
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Stainless Steels Sintered Form the Mixture of Prealloyed Stainless Steel and Alloying Element Powders
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The impact of laser surface treatment on the microstructure, wear resistance and hardness of the AlMg5 aluminum alloy
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Structure and Mechanical Properties of Composite Layers Prepared by Laser Alloying of Aluminium Alloy
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The evaluation of the surface quality after laser cutting
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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Prefrontal Dysfunctions and Temperament in Pathological Obesity - the Results of Neuropsychological, TEMPS-A and Genetics Studies
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Torsional elasticity and energetics of F1-ATPase
PublicationFoF1-ATPase is a rotary motor protein synthesizing ATP from ADP driven by a cross-membrane proton gradient. The proton flow through the membrane-embedded Fo generates the rotary torque that drives the rotation of the asymmetric shaft of F1. Mechanical energy of the rotating shaft is used by the F1 catalytic subunit to synthesize ATP. It was suggested that elastic power transmission with transient storage of energy in some compliant...
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Mechanical strength of stems in aquatic macrophytes
PublicationSummary: In populations of submerged macrophytes, individuals are selected in terms of resistance to the effect of hydrodynamic forces. The aim of this study was to check whether individuals growing in river water are more tensile and bending resistant than plants occurring in places not exposed to flow stress. We determined the ultimate tensile strength of stems in four macrophyte species, Potamogeton natans, P. pectinatus, Batrachium...
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Optimization of microstructure and properties of acceptor-doped barium cerate
PublicationThe presented research concerns acceptor doped barium cerate and the attempts of improvement of its production method that would allow obtaining the solid electrolyte characterized by the particular properties. The authors suggest combining two production methods, molten salt synthesis and self-combustion, in order to achieve the compound material that has some of the advantages of both of the initial methods. An impact of nickel...
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9 - Solid oxide fuel and electrolysis cells
PublicationIn this chapter, the fundamental reactions, the geometrical designs, the material requirements, and the status of SOFCs and SOECs are presented. In the following seven chapters, the most important components of an SOC are described and the chapter ends with a summary and outlook. The described components are: (i) oxygen-ion conductors (electrolyte), (ii) anode materials for SOFCs (cathode in SOEC mode), (iii) cathode materials...
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Properties of electrode modified with poly(3,4-ethylenedioxytiophene) and Pt particles.
PublicationWłaściwości warstw polimerowych poli(3,4-etylenodioksytiofenu)z cząstkami platyny zbadano pod względem zastosowania do reakcji utlenienia związków organicznych. Stwierdzono, bez wnikania w mechanizmy i kinetykę reakcji, że właściwości fizyczne jak i chemiczne (zdolność do katalizowania reakcji utlenienia alkoholi) zależą od materiału podłoża: Pt, węgiel szklisty, tytan, złoto.
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Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein
PublicationW ostatnich latach zaproponowano szereg modeli typu implicit solvent, ktore bazują na bezpośrednim rozwiązaniu niejednorodnego równania Poissona w przestrzeni rzeczywistej. Modele te charakteryzują się elegancją, ponieważ wnęka, w której umieszczona jest molekuła substancji rozpuszczanej zdefiniowana jest bezpośrednio w funkcji gęstości elektronowej, a rozkład ładunku jest w sposób samouzgodniony polaryzowany dzięki reakcji dielektryka,...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublicationDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublicationAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...
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The Influence of Casein Coatings on the Corrosion Behavior of Mg-Based Alloys
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublicationAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Optimization of the femtosecond laser impulse for excitation and the Spin-Orbit mediated dissociation in the NaRb Dimer
PublicationWe study the dynamics of multiple coupled states under the influence of an arbitrary time-dependent external field to investigate the femtosecond laser-driven excitation and the spin-orbit mediated dissociation in the NaRb dimer. In this process, the dimer is excited from the ground triplet state 1^3Sigma+ to the 1^3Pi state using the femtosecond laser impulse and the spin-orbit coupling between the 1^3Pi and 2^1Sigma+ states results...
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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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Dissociative electron attachment and anion-induced dimerization in pyruvic acid
PublicationWe report partial cross sections for the dissociative electron attachment to pyruvic acid. A rich fragmentation dynamics is observed. Electronic structure calculations facilitate the identification of complex rearrangement reactions that occur during the dissociation. Furthermore, a number of fragment anions produced at electron energies close to 0 eV are observed, that cannot originate from single electron-molecule collisions....
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Configurational and Conformational Preferences in Stereoselective Acylations of N-Methyl-1,3-diaminopropane with Acyl Chlorides
PublicationEvidence for a stereoinduction profile of the reaction of N-methyl-1,3-diaminopropane with acyl chlorides was provided. A possibility to engage in intramol. CH2···HN and Cl···H-N interactions and the proton migration process to the methylamino group leads to the E secondary amides carrying the N···H+···N or N-H···N bridges, that show unusual spectroscopic images. Empirical relations between the ΔδC chem. shift differences,...
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T1 RELAXATION TIME CALLIBRATION IN MAGNETIC RESONANCE IMAGING USING NANODIAMOND PHANTOMS
PublicationMRI is increasingly used in radiation treatment planning because of the excellent soft tissue contrast in the obtained images. It allows more precise definition of the boundaries between healthy tissues and those affected by cancerous lesions. To obtain good image quality, the difference in signal between two types of tissue must be significant despite the noise so it must be properly calibrated. This calibration includes...
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Cation sensing by diphenyl-azobenzocrowns
PublicationMetal cations complexation and proton binding by 13- and 16-membered diphenyl-azobenzocrowns and diphenyl-hydroxyazobenzocrowns were studied in acetonitrile using spectroscopic methods: UV–vis spectroscopy, spectrofluorimetry, and 1H NMR spectroscopy. Phenyl moieties in benzene rings were found to affect binding strength alkali and alkaline earth metal cations and hydrogen ion, and affect tautomeric equilibrium of hydroxyazobenzocrowns....
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Usuwanie hydrofobowych zanieczyszczeń ropopochodnych z gleby metodą odmywania za pomocą roztworów związków powierzchniowo czynnych = Washing out of hydrophobic organic pollutants from soil using surfactants solutions
PublicationBadano efektywność oczyszczania gleby zanieczyszczonej substancjami ropopochodnymi. W badaniach wykorzystano surfaktanty niejonowe z grupy oksyetylenowanych alkoholi tłuszczowych i alkilopoliglukozydów oraz biosurfaktant z grupy ramnolipidów. Efektywność odmycia gleby w zależności od rodzaju surfaktantów wahała się od 67 do 78% przy stężeniu surfaktantu 3 g/L. Wraz ze wzrostem stężenia surfaktantu w roztworze obserwowano wzrost...
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublicationFormation 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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Innowacyjna powłoka poprawiająca własności mechaniczne oraz biokompatybilne stopów tytanu Ti6Al4V i Ti13Zr13Nb przeznaczonych na implanty wewnetrzne
PublicationOstatnie badania nad materiałami tytanowymi przeznaczonymi na implanty wewnętrzne pokazują iż dotychczas uznawany za bezinwazyjny tytan odkłada się w organizmie. Nie wiadomo jeszcze jakie konsekwencje są tego procesu dla organizmu żywego. W artykule przedstawiono idee wytworzenia nowej, biokompatybilnej powłoki, która ma na celu zminimalizowanie przenikania jonów metalu do organizmu ludzkiego oraz ułatwienie porastania implantu...
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Effect of osmoprotectants on the survival of bacterial endophytes in lyophilized beet roots
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The structure and mechanical properties of AlMg5Si2Mn alloy after surface alloying by the use of fiber laser
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Application of the Finite Element Method for Modelling of the Spatial Distribution of Residual Stresses in Hybrid Surface Layers
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Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
PublicationStatistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic photovoltaics (OPVs) devices. In particular a new series of polymers based on PBTZT-stat-BDTT-8, recently developed by Merck, offers high solubility in different solvents, and a high power conversion efficiency (PCE) in different device architectures. Although it is known that the electronic properties of these...
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Extracellular proteolytic activity of Deinococcus geothermalis
PublicationProduction of extracellular protease by extremophilic bacteria Deinococcus geothermalis cultivated in liquid media containing 0.1% (w/v) of peptone K, 0.1% yeast extract and 0.2% marine salt reached a maximum in 14 h of the cell growth at 45°C and pH 8.0. The enzyme was purified by a two-step procedure using fractionation by a graded ammonium sulphate precipitation technique and gel filtration on Sephadex G-100 column. Protease...
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Preparation and characterization of monometallic (Au) and bimetallic (Ag/Au) modified-titania photocatalysts activated by visible light
PublicationThe Au-TiO2 and Ag/Au-TiO2 nanoparticles have been prepared using a water-in-oil microemulsion system of water/AOT/cyclohexane and water/Triton X-100/cyclohexane. The obtained photocatalysts were subsequently characterized by a BET method, DRS spectroscopy, X-ray photoelectron emission spectroscopy (XPS), scanning transmission electron microscopy (STEM) and X-ray powder diffraction analysis (XRD). For gold-doped titanium (IV) oxide...
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Spectroscopic, thermal and equilibrium characterization of U(VI) ions sorption on inulin in the presence of phosphates
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Inwestycje w surowce w połączeniu z polskim rynkiem kapitałowym, analiza ryzyka i efektywności
PublicationW artykule przedstawiono główne kategorie i rodzaje inwestycji w surowce. Cel opracowania to zbadanie czy inwestycja w Warszawski Indeks Giełdowy stanowi główny składnik optymalnego tj. cechującego się minimalnym ryzykiem portfela inwestycyjnego. Ponadto ustalono czy wspomniana inwestycja tradycyjna stanowi najważniejszy element portfela inwestycyjnego odznaczającego się najwyższą efektywnością. Stwierdzono, że wszystkie z 29 analizowanych...
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EKSPERYMENTALNE I NUMERYCZNE BADANIA ALUMINIOWEJ BELKI WSPORNIKOWEJ Z WARSTWĄ MASY POLIMEROWEJ PODDANEJ ODDZIAŁYWANIOM DYNAMICZNYM
PublicationW pracy przedstawione zostały wyniki badań eksperymentalnych i numerycznych dotyczące wyznaczenia parametrów dynamicznych metalowego elementu wspornikowego poddanego oddziaływaniom dynamicznym. Przedmiotem badań była aluminiowa belka wspornikowa z podklejoną od dołu warstwą masy polimerowej. Badania polegały na uderzeniu w środku rozpiętości metalowego elementu młotkiem modalnym. Liczby tłumienia oraz częstotliwości drgań własnych...
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A XAS study of a highly diluted Pt electrocatalyst operating in PEM fuel cells
PublicationWe present an X-ray absorption spectroscopy (XAS) study of a low Pt content catalyst layer(Pt loading 0.1 mg c2) operating at the cathode of a proton exchange membrane fuel cell(PEMFC). This catalyst is based on the use of a mesoporous inorganic matrix as a support forthe catalyst Pt nanoparticles. Due to the high Pt dilution, in situ measurements of itsstructural properties by XAS are challenging and suitable experimental strategies...
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MolHy-CI Implementation and application of Hylleraas-CI method in precise computations of atoms and diatomic molecules
ProjectsProject realized in Department of Theoretical Physics and Quantum Information according to UMO-2018/29/N/ST4/02034 agreement from 2019-02-13
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Ciekawy przypadek wiaduktu sprężonego, którego nie wzmocniono.
PublicationW ramach ekspertyzy dotyczącej nośności zarysowanych bloków oporowych nowego wiaduktu sprężonego, wykonano sprawdzające obliczenia statyczne rzeczywistej konstrukcji z uwzględnieniem wpływu sposobu modelowania przęseł na jego teoretyczne wytężenie. Wykonano również numeryczną analizę nośności konstrukcji bloków oporowych oraz przeprowadzono badania wiaduktu ''in situ''. W wyniku przeprowadzonych analiz i badań stwierdzono wystarczjającą...
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Konsekwencje sposobu modelowania mostu na przykładzie drogowego wiaduktu sprężonego.
PublicationW ramach projektu próbnego obciążenia nowego wiaduktu sprężonego wykonano obliczenia statyczne rzeczywistej konstrukcji. Rozbieżności pomiędzy założeniami projektowymi a wynikami własnymi, skłoniły do przeprowadzenia analizy wpływu sposobu modelowania przęseł na jego teoretyczne wytężenie. Analizowano cztery modele MES, rusz belkowy, model powłokowo-belkowy, model powłokowo-bryłowy oraz model bryłowy. Rezultaty odniesiono do wyników...
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Complexing and Chelating Agents Immobilized on Silica Gel and Related Materials and Their Application for Sorption of Inorganic Species
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Metodyka pomiaru jachtów regatowych przy pomocy skanowania laserowego 3D
PublicationPrzedstawiono metodykę pomiaru klasowego za pomocą skanera laserowego 3D, dostepne rzowiązania techniczne i oprogramowanie oraz przykłady zastosowania.
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Wpływ napięcia takielunku na odkształcenia kadłuba jachtu regatowego na przykładzie jednostki klasy Omega
PublicationPrzedstawiono problem deformacji kadłuba pod wpływem sił generowanych przez takielunekj, w kontekście przepisów klasowych oraz pożądanych i niepożądanych własności konstrukcyjnych kadłuba.
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe 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...