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wszystkich: 373
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Wyniki wyszukiwania dla: ORBITAL EMPHYSEMA
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Structural Properties and Water Uptake of SrTi1−xFexO3−x/2−δ
PublikacjaIn this work, Fe-doped strontium titanate SrTi1−xFexO3−x/2−δ, for x = 0–1 (STFx), has been fabricated and studied. The structure and microstructure analysis showed that the Fe amount in SrTi1−xFexO3−x/2−δ has a great influence on the lattice parameter and microstructure, including the porosity and grain size. Oxygen nonstoichiometry studies performed by thermogravimetry at different atmospheres showed that the Fe-rich compositions...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublikacjaWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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The shadowing chain lemma for singular Hamiltonian systems involving strong forces
PublikacjaW niniejszym artykule rozważamy autonomiczny układ Hamiltonowski na płaszczyźnie z potencjałem, który ma punkt osobliwy (studnię nieskończonej głębokości) i maksimum globalne właściwe równe zero przyjmowane w dwóch różnych punktach płaszczyzny. Przy założeniu, że w otoczeniu punktu osobliwego potencjał spełnia warunek Gordona(gradient tego potencjału w otoczeniu punktu osobliwego jest tzw. silną siłą, ang. a strong force) dowodzimy...
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The Action Mechanisms, Anti-Cancer and Antibiotic-Modulation Potential of Vaccinium myrtillus L. Extract
PublikacjaHerbal medicinal products containing Vaccinium myrtillus L. (bilberry) fruits and fruit extracts are widely available in the market. Although bilberry leaves and stems are considered as bio-waste, they contain much higher levels of phenolic compounds than fruits. The study aimed to investigate the antimicrobial and anticancer potential of aerial part extracts from Vaccinium myrtillus L. (V. myrtillus, VM) plants harvested at high...
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Study of Integer Spin S = 1 in the Polar Magnet β-Ni(IO3)2
PublikacjaPolar magnetic materials exhibiting appreciable asymmetric exchange interactions can potentially host new topological states of matter such as vortex-like spin textures; however, realizations have been mostly limited to half-integer spins due to rare numbers of integer spin systems with broken spatial inversion lattice symmetries. Here, we studied the structure and magnetic properties of the S = 1 integer spin polar magnet β-Ni(IO3)2...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublikacjaThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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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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A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublikacjaTwo new lead(II) coordination polymers with isomeric thiophenecarboxylates, namely [Pb(2tpCOO)2]n (1) and [Pb(3tpCOO)2(H2O)]n (2) (2tpCOO− = thiophene-2-carboxylate, 3tpCOO− = thiophene-3-carboxylate), were synthesized and characterized. Single crystal X-ray crystallography revealed a distorted pentagonal pyramidal geometry {PbO6} around Pb in 1 and a distorted dodecahedral geometry {PbO8} in 2. The distortion derived from the...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublikacjaThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Homoclinic solutions for a class of the second order Hamiltonian systems
PublikacjaW niniejszej pracy badamy istnienie orbit homoklinicznych dlaukładu Hamiltonowskiego drugiego rzędu: q^{..} + V_{q}(t,q) = f(t), gdzie V z iloczynu kartezjańskiego R x R^{n} do R jest postaciV(t,q) = -K(t,q) + W(t,q). Zakładamy, ze V jest T-okresowe ze względuna zmienną t, K spełnia tzw. ''pinching'' warunek, W jest superliniowew nieskończoności, a norma f w L^{2} jest wystarczająco mała.Orbitę homokliniczną takiego układu znajdujemy...
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Evaluation and behaviour of slowly biodegradable substrate on mathematical modelling of oxygen uptake rate in activated sludge systems
PublikacjaThe effect of the readily biodegradable (Ss) fraction in activated sludge systems has been extensively investigated, but only minor information can be found about the effect of Xs on OUR in activated sludge systems. The aim of this study was to determine the evaluation and behaviour of Xs on mathematical modelling of OUR using ASM2d and its modification. The essential study was divided into two major parts: experimental investigation...
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Satelitarna telekomunikacja osobista
PublikacjaOmówiono stan obecny i perspektywy rozwojowe satelitarnych systemów telekomunikacji osobistej. Scharakteryzowano takie systemy pod względem rodzaju orbity i budowy konstelacji satelitarnej, z czego wynikają właściwości użytkowe określonego rozwiązania. W szczególności porównano systemy nisko i wysokoorbitowe, w tym także uruchomione ostatnio systemy satelitarnej telefonii komórkowej. Następnie opisano europejski program badawczy...
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WATER LUBRICATED MAIN SHAFT BEAR INGS WITH THREE LAYER BUSH – MODERN SOLUTION FOR MARINE INDUSTRY
PublikacjaWater lubricated sliding bearings are increasingly popular in marine and hydro power industry. Such popularity is partly due to their simple construction which also means a relatively affordable price. Properly designed and installed water lubricated bearings may well last for over a decade. During the last decade their traditional range has been expanded with new, modern products like three layer bearing bush. The work presents...
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Stripe order and magnetic anisotropy in the S=1 antiferromagnet BaMoP2O8
PublikacjaMagnetic behavior of yavapaiite-type BaMoP2O8 with the spatially anisotropic triangular arrangement of the S=1Mo4+ ions is explored using thermodynamic measurements, neutron diffraction, and density-functional band-structure calculations. A broad maximum in the magnetic susceptibility around 46 K is followed by the stripe antiferromagnetic order with the propagation vector k=(12,12,12) formed below TN≃21 K. This stripe phase is...
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Influence of intermixing at the Ta/CoFeB interface on spin Hall angle in Ta/CoFeB/MgO heterostructures
PublikacjaWhen a current is passed through a non-magnetic metal with strong spin-orbit coupling, an orthogonal spin current is generated. This spin current can be used to switch the magnetization of an adjacent ferromagnetic layer or drive its magnetization into continuous precession. The interface, which is not necessarily sharp, and the crystallographic structure of the nonmagnetic metal can both affect the strength of current-induced...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublikacjaAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Entropic Measures of Complexity of Short-Term Dynamics of Nocturnal Heartbeats in an Aging Population
PublikacjaTwo entropy-based approaches are investigated to study patterns describing differences in time intervals between consecutive heartbeats. The first method explores matrices arising from networks of transitions constructed following events represented by a time series. The second method considers distributions of ordinal patterns of length three, whereby patterns with repeated values are counted as different patterns. Both methods provide...
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Detecting coupling directions with transcript mutual information: A comparative study
PublikacjaCausal relationships are important to understand the dynamics of coupled processes and, moreover, to influence or control the effects by acting on the causes. Among the different approaches to determine cause-effect relationships and, in particular, coupling directions in interacting random or deterministic processes, we focus in this paper on information-theoretic measures. So, we study in the theoretical part the difference between...
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Ln2(SeO3)2(SO4)(H2O)2 (Ln=Sm, Dy, Yb): A Mixed‐Ligand Pathway to New Lanthanide(III) Multifunctional Materials Featuring Nonlinear Optical and Magnetic Anisotropy Properties
PublikacjaBottom-up assembly of optically nonlinear and magnetically anisotropic lanthanide materials involving precisely placed spin carriers and optimized metal-ligand coordination offers a potential route to developing electronic architectures for coherent radiation generation and spin-based technologies, but the chemical design historically has been extremely hard to achieve. To address this, we developed a worthwhile avenue for creating...
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Strong-coupling superconductivity of SrIr2 and SrRh2 : Phonon engineering of metallic Ir and Rh
PublikacjaExperimental and theoretical studies on superconductivity in SrIr2 and SrRh2 Laves phases are presented. The measured resistivity, heat capacity, and magnetic susceptibility confirm the superconductivity of these compounds with Tc = 6.07 and 5.41 K, respectively. Electronic structure calculations show that the Fermi surface is mostly contributed by 5d (4d) electrons of Ir (Rh), with Sr atoms playing the role of electron donors....
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Electronic States of Tris(bipyridine) Ruthenium(II) Complexes in Neat Solid Films Investigated by Electroabsorption Spectroscopy
PublikacjaWe present the electric field-induced absorption (electroabsorption, EA) spectra of the solid neat films of tris(bipyridine) Ru(II) complexes, which were recently functionalized in our group as photosensitizers in dye-sensitized solar cells, and we compare them with the results obtained for an archetypal [Ru(bpy)3]2+ ion (RBY). We argue that it is difficult to establish a unique set of molecular parameter values by discrete parametrization...
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The Impact of Different Drying Methods on the Metabolomic and Lipidomic Profiles of Arthrospira platensis
PublikacjaDrying is an inseparable part of industrial microalgae production. In this work, the impacts of eight different drying methods on the metabolome and lipidome of Arthrospira platensis were investigated. The studied drying methods were freeze drying (FD), sun drying (SD), air drying at 40 and 75 °C (AD′ and AD″), infrared drying at 40 and 75 °C (IRD′ and IRD″), and vacuum drying at 40 and 75 °C (VD′ and VD″). Results gathered by...
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Digits Recognition with Quadrant Photodiode and Convolutional Neural Network
PublikacjaIn this paper we have investigated the capabilities of a quadrant photodiode based gesture sensor in the recognition of digits drawn in the air. The sensor consisting of 4 active elements, 4 LEDs and a pinhole was considered as input interface for both discrete and continuous gestures. Index finger and a round pointer were used as navigating mediums for the sensor. Experiments performed with 5 volunteers...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe 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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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublikacjaThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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Modeling hydrolysis of slowly biodegradable organic compounds in biological nutrient removal activated sludge systems
PublikacjaHydrolysis is an important process in biological wastewater treatment and is known to be the ratelimiting step in organic carbon removal from municipal or industrial wastewater. The influence of the readily biodegradable chemical oxygen demand fraction in biological wastewater treatment systems has been extensively investigated, but little is known about the effects of slowly biodegradable substrate (XS) on denitrification and...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Superconductivity in the Cu(Ir1-xPtx)2Se4 spinel
PublikacjaWe report the observation of superconductivity in the CuIr2Se4 spinel induced by partial substitution of Pt for Ir. The optimal doping level for superconductivity in Cu(Ir1-xPtx )2Se4 is x = 0.2, where Tc is 1.76 K. A superconducting Tc vs composition dome is established between the metallic, normal conductor CuIr2Se4 and semiconducting CuIrPtSe4. Electronic structure calculations show that the optimal Tc occurs near the electron count...
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Superconductivity in CaBi2
PublikacjaSuperconductivity is observed with critical temperature Tc = 2.0 K in self-flux-grown single crystals of CaBi2. This material adopts the ZrSi2 structure type with lattice parameters a = 4.696(1) Å, b = 17.081(2) Å and c = 4.611(1) Å. The crystals of CaBi2 were studied by means of magnetic susceptibility, specific heat and electrical resistivity measurements. The heat capacity jump at Tc is DC/gTc = 1.41, confirming bulk superconductivity;...
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Microbiota-derived metabolites in colorectal cancer patients in preoperative period
PublikacjaShort-chain fat-ty acids (SCFAs) are microbial derived metabo-lites, which have multiple beneficial properties. The amount of SCFAs depends on several fac-tors, such as age, diet (mainly intake of dietary fiber), and overall health condition. The normal proportion between SCFAs is 3:1:1 for acetate, proprionate and butyrate, respectively. In col-orectal cancer (CRC) patients, microbiota alter-ations have been shown. Consequently,...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublikacjaWe 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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Connection matrix theory for discrete dynamical systems
PublikacjaIn [C] and [F1] the connection matrix theory for Morse decomposition is developedin the case of continuous dynamical systems. Our purpose is to study the case of discrete timedynamical systems.
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Investigation of the Effect of the Rocket's Suborbital Flight on Biofilm, Enzymes and Biosynthesis on Autonomous, Modular and Scalable Platforms For Conducting Experiments of an Astrobiotechnological Nature
PublikacjaWith new incentives for human space exploration, biotechnological experiments in orbit became imperative. Answering this need, we build an autonomous, modular, and scalable platform that enables those experiments on rockets. We called it AMBER. The aim of the payload of the R6 suborbital rocket is to perform an experiment to study the influence of rocket flights on biofilm, molecular biology enzymes and biosynthesis using our platform....
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INVESTIGATION OF THE EFFECT OF THE ROCKET'S SUBORBITAL FLIGHT ON BIOFILM, ENZYMES AND BIOSYNTHESIS ON AUTONOMOUS, MODULAR AND SCALABLE PLATFORM FOR CONDUCTING EXPERIMENTS OF AN ASTROBIOTECHNOLOGICAL NATURE
PublikacjaWith new incentives for human space exploration, biotechnological experiments in orbit became imperative.Answering this need, we build an autonomous, modular, and scalable platform that enables those experiments onrockets. We called it AMBER. The aim of the payload of the R6 suborbital rocket is to perform an experiment tostudy the influence of rocket flights on biofilm, molecular...
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Engineering TADF, Mechanochromism, and Second Harmonic Up- conversion Properties in Regioisomeric Substitution Space
PublikacjaThis research article explores the distinct TADF efficiency of three donor-acceptor based regio-isomers: DPAOCN (ortho- isomer), DPAMCN (meta-isomer), and DPAPCN (para-isomer). DPAPCN exhibits maximum TADF efficiency in both solution and solid-state with an impressive reverse inter-system crossing (RISC) rate of ~ 106 s-1; the underlying cause being the minimum singlet-triplet splitting energy or ∆EST and maximum SOC (spin-orbit...
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BODIPY‐Perylene Charge Transfer Compounds; Sensitizers for Triplet‐Triplet Annihilation Up‐conversion
PublikacjaBODIPY heterochromophores, asymmetrically substituted with perylene and/or iodine at the 2 and 6 positions were prepared and investigated as sensitizers for triplet-triplet annihilation up conversion (TTA-UC). Single-crystal X-ray crystallographic analyses show that the torsion angle between BODIPY and perylene units lie between 73.54 and 74.51, though they are not orthogonal. Both compounds show intense, charge transfer absorption...
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Spatio-temporal filtering for determination of common mode error in regional GNSS networks
PublikacjaThe spatial correlation between different stations for individual components in the regional GNSS networks seems to be significant. The mismodelling in satellite orbits, the Earth orientation parameters (EOP), largescale atmospheric effects or satellite antenna phase centre corrections can all cause the regionally correlated errors. This kind of GPS time series errors are referred to as common mode errors (CMEs). They are usually...
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Metoda wytwarzania mikroczujników i elektrod elektrochemicznych przez selektywny wzrost polikrystalicznych warstw diamentowych maskowany warstwami dwutlenku krzemu
PublikacjaOpisano wytwarzanie matrycy mikroelektrod wykonanych z diamentu domieszkowanego borem do zastosowań w czujnikach elektrochemicznych. Praca jest podzielona na 8 rozdziałów. W pierwszym rozdziale opisano cele i motywacje do stworzenia diamentowych matryc. Następnie opisano zalety mikroelektrod i przedstawiony aktualny stan wiedzy dotyczący syntezy polikrystalicznych diamentowych elektrod. W trzecim rozdziale przedstawiono krótki...
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Hypericum alpestre extract exhibits in vitro and in vivo anticancer properties by regulating the cellular antioxidant system and metabolic pathway of L‐arginine
PublikacjaConventional treatment methods are not effective enough to fight the rapid increase in cancer cases. The interest is increasing in the investigation of herbal sources for the development of new anticancer therapeutics. This study aims to investigate the antitumor capacity of Hypericum alpestre (H. alpestre) extract in vitro and in vivo, either alone or in combination with the inhibitors of the L‐arginine/polyamine/nitric oxide...
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Novel Research on Biomedical Polyurethanes
PublikacjaThe variety of mechanical properties characterizes properly designed PURs. They may be biocompatible and reveal compatibility with blood, making them attractive materials for the fabrication of tissue scaffolds; however, like all synthetic materials, PURs don’t reveal sufficient biocompatibility. PURs may undergo certain chemical modifications (e.g., 1,4:3,6-dianhydro-D-sorbitol, ascorbic acid (AA), growth factors, covering with...
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System automatycznego dowiązania geograficznego i korekcji geometrycznej danych AVHRR
PublikacjaStandardowe procedury pozwalające na dowiązanie geograficzne zdjęć z satelitów meteorologicznych z serii Tiros N/NOAA, przy użyciu modelu predykcji orbity satelitarnej, obarczone są błędami. Związane są one z niedokładnym wyznaczeniem pozycji satelity, a także z nieznajomością dokładnej jego orientacji względem Ziemi. Z tych powodów błędy dowiązania geograficznego wynoszą zwykle kilka kilometrów, a w...
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Funkcjonowanie zespołów napędu hydraulicznego maszyn w niskich temperaturach otoczenia. Wyd.2
PublikacjaW pracy przedstawiono cztery warianty klasyfikacji rozruchów oziębionego napędu hydraulicznego. Pierwsza sytuacja dotyczy zagadnienia, w którym wszystkie zespoły układu napędowego wraz z olejem mają taką samą niską temperaturę podczas rozruchu. Pozostałe warianty odnoszą się do rozruchu w warunkach szoku termicznego wywołanych zasilaniem ciepłym czynnikiem roboczym oziębionych zespołów hydraulicznych. Rozruch zespołów w takich...
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Topological invariants for equivariant flows: Conley index and degree
PublikacjaAbout forty years have passed since Charles Conley defined the homotopy index. Thereby, he generalized the ideas that go back to the calculus of variations work of Marston Morse. Within this long time the Conley index has proved to be a valuable tool in nonlinear analysis and dynamical systems. A significant development of applied methods has been observed. Later, the index theory has evolved to cover such areas as discrete dynamical...
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A system for Direction-Of-Arrival estimation in ISM 2.4 GHz frequency band based on ESPAR antenna and SDR technology
PublikacjaDetermination of the direction of the signal arrival (DOA) finds many applications in various areas of science and industry. Knowledge of DOA is used, among others to determine the position of a satellite with a low Earth orbit (LEO), localization of people and things as well as in research of wireless communication systems, for instance the determination of the number of...
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Monitorowanie regionalnych zmian jonosfery z godzinnych obserwacji GPS
PublikacjaW nowoczesnych metodach przestrzennego wyznaczania pozycji główną rolę odgrywają globalne systemy satelitarne, pozwalające na wyznaczenie pozycji obiektu niezależnie od czasu i położenia, w najbliższym sąsiedztwie Ziemi. Obecnie znanych jest kilka satelitarnych systemów pozycjonowania o zasięgu globalnym. Wśród nich wymienić należy: GPS, GLONASS, DORIS, PRARE, w niedalekiej przyszłości - GALILEO. Wykorzystanie poszczególnych systemów,...