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Wyniki wyszukiwania dla: ION-MOLECULE COLLISIONS
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublikacjaMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublikacjaPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Salinity enhances high optically active L-lactate production from co-fermentation of food waste and waste activated sludge: Unveiling the response of microbial community shift and functional profiling
PublikacjaLactic acid (LA), a versatile platform molecule, can be fermented from organic wastes, such as food waste and waste activated sludge. In this study, an efficient approach using salt, a component of food waste as an additive, was proposed to increase LA production. The LA productivity was increased at 10 g NaCl/L and optical pure L-lactate was obtained at 30 g NaCl/L. The enhancement of LA was in accordance with the increased solubilization...
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Non-Linear Analysis of Inter-Story Pounding between Wood-Framed Buildings during Ground Motion
PublikacjaPounding between adjacent buildings during ground motion may result in structural damage or lead to total destruction of structures. The research on the phenomenon has recently been much advanced; however, the analyses have been carried out only for concrete, steel, and masonry structures, while pounding between wooden buildings has not been studied so far. The aim of this paper is to show the results of detailed non-linear seismic...
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Evolutionary Sets of Safe Ship Trajectories Within Traffic Separation Schemes
PublikacjaThe paper presents the continuation of the author's research on Evolutionary Sets of Safe Ship Trajectories (ESoSST) methodology. In an earlier paper (Szlapczynski, 2011) the author described the foundations of this methodology, which used Evolutionary Algorithms (EA) to search for an optimal set of safe trajectories for all the ships involved in an encounter. The methodology was originally designed for open waters or restricted...
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Earthquake-induced pounding between asymmetric steel buildings
PublikacjaEarthquake-induced pounding between buildings has been the subject of numerous numerical and experimental studies in the resent years. The phe-nomenon may cause severe damage to structural elements as well as may also lead to the total collapse of colliding structures. A major reason leading to pounding between adjacent, insufficiently separated buildings results from the differences in their dynamic properties. The aim of this...
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Protection of Pedestrians as the Key Action for Implementing - Poland’s Vision Zero
PublikacjaWHO reports show that pedestrians account for 10 to 70% of total road crash fatalities. In Poland, pedestrians also represent a significant road safety problem. For many years, pedestrian collisions have accounted for approx. 30% of total road crashes with more than 30% of pedestrians killed. Therefore, pedestrian safety has been one of Poland’s main objectives in its road safety programs implemented over the past 20 years. The...
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Determining and visualizing safe motion parameters of a ship navigating in severe weather conditions
PublikacjaThe paper presents a method of determining, organizing and displaying ship collision avoidance information, which is based on the Collision Threat Parameters Area (CTPA) technique. The method makes it possible to visualize navigational threats as well as possible collision avoidance manoeuvres. The solution is focused on supporting navigation in severe weather conditions. Normally collision avoidance decisions are made taking into...
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Ammonium and potassium vanadates: synthesis, physicochemical characterization, and applications
PublikacjaThis doctoral thesis is devoted to the synthesis and investigation of ammonium/potassium vanadates, which constitute an interesting group of materials due to their potential applications in electrochemical devices and photocatalysis. The scope of the conducted experimental work included the synthesis of ammonium/potassium vanadates, their physicochemical characterization using various methods (spectroscopy, microscopy, thermal...
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Similarities and differences in d6 low-spin ruthenium, rhodium and iridium half-sandwich complexes: synthesis, structure, cytotoxicity and interaction with biological targets
PublikacjaIn this paper, we discussed the similarities and diferences in d6 low-spin half-sandwich ruthenium, rhodium and iridium complexes containing 2,2′-biimidazole (H2biim). Three new complexes, {[RuCl(H2biim)(η6 -p-cymene)]PF6}2·H2O (1), [(η5 - Cp)RhCl(H2biim)]PF6 (2), and [(η5 -Cp)IrCl(H2biim)]PF6 (3), were fully characterized by CHN, X-ray difraction analysis, UV–Vis, FTIR, and 1 H, 13C and 15N NMR spectroscopies. The complexes exhibit...
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Influence of Osmolytes on Protein and Water Structure: A Step To Understanding the Mechanism of Protein Stabilization
PublikacjaResults concerning the thermostability of hen egg white lysozyme in aqueous solutions with stabilizing osmolytes, trimethylamine-N-oxide (TMAO), glycine (Gly), and its N-methyl derivatives, N-methylglycine (NMG), N,N-dimethylglycine (DMG), and N,N,N-trimethylglycine (betaine, TMG), have been presented. The combination of spectroscopic (IR) and calorimetric (DSC) data allowed us to establish a link between osmolytes’ influence on...
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A procedure for the visualization of fingerprint traces on standard and thermal paper using the electron excitation energy of 1,8-diazafluoren-9- one aggregates in a polyvinylpyrrolidone polymer
PublikacjaThe scope of this study is a new procedure for visualizing dactyloscopic traces on an absorbent surface using a solution based on aggregates of 1,8-diazafluoren-9-one (DFO) in a polyvinylpyrrolidone polymer (PVP). An absorbent surface is defined as a plain or thermal paper, which is considered to be a difficult surface due to its varying chemical composition. In the case of the thermal paper surface, the procedure can be further...
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Drop-coating deposition surface-enhanced Raman spectroscopy on silver substrates for biofluid analysis
PublikacjaUtilization of surface-enhanced Raman spectroscopy as a measurement technique is of particular interest in biodetection due to its superb chemical specificity and high sensitivity. The use of SERS substrates further improve this method by massive enhancement of the molecule Raman spectrum, permitting very low levels of detection. Therefore it is important to seek for new ways to develop reliable substrates, which are quickly and...
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Influence of S-Oxidation on Cytotoxic Activity of Oxathiole-Fused Chalcones
PublikacjaSynthesis, in vitro cytotoxic activity, and interaction with tubulin of oxidized, isomeric 1-(5-alkoxybenzo[d] [1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-ones and 1-(6- alkoxybenzo[d][1,3]oxathiol-5-yl)-3-phenylprop-2-en-1- ones are described. Most of the compounds demonstrated cytotoxic activity at submicromolar concentrations. It was found that oxidation of sulfur atom of the oxathiole-fused chalcones strongly influenced activity...
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Synthesis of functionalized new conjugates of batracylin with tuftsin/ retro-tuftsin derivatives and their biological evaluation
PublikacjaNew batracylin conjugates with tuftsin/retro-tuftsin derivatives were designed and synthesized using T3P as a coupling agent. The conjugates possess an amide bond formed between the carboxyl group of heterocyclic molecule and the N-termini of the tuftsin/retro-tuftsin chain. The in vitro cytotoxic activity of the new analogues and their precursors was evaluated using a series of human and murine tumor cells. BAT conjugates containing...
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublikacjaFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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Synthesis, structural and spectroscopic properties of asymmetric schiff bases derived from 2,3-diaminopyridine
PublikacjaTwo Schiff base derivatives, 4-(2-amino-3-pyridyliminomethyl)phenol (I) and 3-(2-amino-3- pyridyliminomethyl)nitrobenzene (II ), were synthesised and characterised by spectroscopy. The structure of I was determined by single crystal X-ray diffraction studies. The asymmetric Schiff base derived from 2,3-diaminopyridine selectively recognise transition and heavy metal cations, and some anion. Ligands I and II form stable complexes...
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Structural and electrical properties of titanium-doped yttrium niobate
PublikacjaIn this work, the influence of the substitution of niobium by titanium in Y3Nb1-xTixO7-δ on the structural and electrical properties is reported. Several experimental techniques, i.e. X-Ray Diffraction (XRD), Scanning Electron Microscopy (SEM), X-Ray Photoelectron Spectroscopy (XPS) and Electrochemical Impedance Spectroscopy (EIS), were applied to investigate the system Y3Nb1-xTixO7-δ. Titanium in Y3Nb1-xTixO7-δ is an acceptor-type...
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Optical recognition elements: macrocyclic imidazole chromoionophores entrapped in silica xerogel
PublikacjaMaterials containing new chromoionophores consisting of crown residue and azole moiety as partsof macrocycles were encapsulated by the sol-gel procedure in silica xerogel matrices and proposed aschemical recognition elements especially for such metal ions as Li+, Cs+ and Cu2+. Action of these recognition elements is in principle based on changes of reflectance. The recognition elements containing 21-membered chromogenic...
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The Current State-of-the-Art in the Determination of Pharmaceutical Residues in Environmental Matrices Using Hyphenated Techniques
PublikacjaSeveral thousand tons of pharmaceuticals and their transformation products (metabolites and degradation products) are introduced into the environment each year. They affect both human health and the environment, therefore, analytical procedures enabling the determination of a wide range of pharmaceuticals at trace levelswithminimal effort, time, and energy are required. Nowadays, hyphenated techniques are commonly applied in pharmaceutical...
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Chromogenic amides of pyridine-2,6-dicarboxylic acid as anion receptors
PublikacjaThe synthesis of simple, chromogenic pyridine-2,6-dicarboxylic acid amides, derivates of isomeric nitroanilines and aminonitrophenols, and their ion binding properties are described. The ligands' response to ionic species was examined by naked eye and was studied with the use of UV-Vis spectroscopy in DMSO and its mixture with water. The effect of the localisation and the type of the substituents in aromatic rings were discussed....
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Validation of atmospheric aerosols sampling in equivalent fractions
PublikacjaPhysical properties and chemical composition of atmospheric aerosols are of extreme importance, in many fields of interest, namely the Environment even with legal implications. Atmospheric sampling poses inherent problems with consequent demands on sampling optimisation, with sampling strategies requiring validation. In this work a study was conducted aiming at validating the collection of atmospheric aerosols in equivalent fractions....
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Comparison of the coordination geometries of Zn(II) and Cd(II) ions in complexes with water, methanol and bulky aryloxysilanethiolate ligands
PublikacjaZinc and cadmium complexes containing silanethiolate anions and methanol or water were synthesized and characterized by X-ray diffraction, FT-IR and NMR spectroscopy, and DFT calculations. Contrary to zinc, the cadmium ion utilizes very weak donors to complete its coordination sphere; it forms contacts to phenyl rings of the silanethiolate ligand. Two zinc analogs of the general formula [Zn{SSi(OAr)3}2(L)2] where L = CH3OH (2)...
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Elimination of excretion of ibuprofen and its metabolites in horses
PublikacjaAnalytical procedure based on application of gas chromatography-mass spectrometry (GC-MS) at the step of detection, identification and quantitation of ibuprofen (IBU) and detection of its metabolites – 1-hydroxyibuprofen (1-OH IBU) and carboxyibuprofen (CBX IBU) in horse urine by selected ion monitoring mode after sample preparation covering extraction at pH 3-4 and methylation has been used. The ions at m/z 161, 220 (methylated...
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Determination of thiocyanate as a biomarker of tobacco smoke constituents in selected biological materials of human origin
Publikacjan order to protect human health, it is necessary to biomonitor toxic substances originating from tobacco smoke in biological materials sampled from persons with different exposures to tobacco smoke constituents. Thiocyanate anion is a biomarker of exposure to tobacco smoke components which is characterized by a relatively long half‐life in the human body, i.e. 6 days. In this work, we present the results of thiocyanate determinations...
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Silicon Oxycarbide-Graphite Electrodes for High-Power Energy Storage Devices
PublikacjaHerein we present a study on polymer-derived silicon oxycarbide (SiOC)/graphite composites for a potential application as an electrode in high power energy storage devices, such as Lithium-Ion Capacitor (LIC). The composites were processed using high power ultrasound-assisted sol-gel synthesis followed by pyrolysis. The intensive sonication enhances gelation and drying process, improving the homogenous distribution of the graphitic...
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Onboard Energy Storage and Power Management Systems forAll-Electric Cargo Vessel Concept
PublikacjaThis paper presents an innovative approach to the design of a forthcoming, fully electric-powered cargo vessel. This work begins by defining problems that need to be solved when designingvessels of this kind. Using available literature and market research, a solution for the design of apower management system and a battery management system for a cargo vessel of up to 1504 TEUcapacity was developed. The proposed solution contains...
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Spontaneous electron emission vs dissociation in internally hot silver dimer anions
PublikacjaReferring to a recent experiment, we theoretically study the process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag. The ground state potential energy curves of the silver molecules of diatomic neutral and negative ion were calculated using proper pseudo-potentials and atomic basis sets. We also estimated the non-adiabatic...
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Splice variants of mitofusin 2 shape the endoplasmic reticulum and tether it to mitochondria
PublikacjaIn eukaryotic cells, different organelles interact at membrane contact sites stabilized by tethers. Mitochondrial mitofusin 2 (MFN2) acts as a membrane tether that interacts with an unknown partner on the endoplasmic reticulum (ER). In this work, we identified the MFN2 splice variant ERMIT2 as the ER tethering partner of MFN2. Splicing of MFN2 produced ERMIT2 and ERMIN2, two ER-specific variants. ERMIN2 regulated ER morphology,...
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Cross-sections for electron-scattering from 2-methyl-1-buten-3-yne, C 5 H 6 , molecules
PublikacjatCross-sections for electron collisions with the 2-methyl-1-buten-3-yne [H2C C(CH3)C CH] moleculewere measured and calculated. Absolute grand-total electron-scattering cross-section (TCS) was takenat impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The TCS energydependence for the electron–C5H6collision has two prominent enhancements separated with a deepminimum located near 1.8 eV. In addition,...
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Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublikacjaOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
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Seasonal changes of mercury speciation in the coastal sediments
PublikacjaPurpose Mercury speciation in sediments is linked to environmental conditions and processes. Domination of particular mercury species depends on its source, displays considerable seasonal behavior, and may be further modified due to oxygen levels, icing conditions, or the input of fresh organic matter. The purpose of this study was to examine the coastal area of the Gulf of Gdańsk in terms of mercury contamination and the influence...
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Photoelectron spectroscopy of a series of acetate and propionate esters
PublikacjaThe electronic state and photoionization spectroscopy of a series of acetate esters: methyl acetate, isopropyl acetate, butyl acetate and pentyl acetate as well as two propionates: methyl propionate and ethyl propionate, have been determined using vacuum-ultraviolet photoelectron spectroscopy. These experimental investigations are complemented by ab initio calculations. The measured first adiabatic and vertical ionization energies...
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Progress in targeting tumor cells by using drug-magnetic nanoparticles conjugate.
PublikacjaTo limit the cytotoxicity of anticancer drugs against healthy cells, an appropriate carrier should be synthesized to deliver the drug to the tumor tissue only. A good solution is to anchor a magnetic nanoparticle to the molecule of the drug and to use a properly directed external magnetic field. We have shown that the improved by us synthesis of the conjugate of doxorubicin with iron-oxide magnetic nanoparticles allows a substantial...
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Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
PublikacjaThe highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5−10.7 eV (275.5−118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator...
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Solid Phase Synthesis and Biological Activity of Tuftsin Conjugates
PublikacjaNew tuftsin/retro-tuftsin conjugates were designed and synthesized using a classical fluorenylmethoxycarbonyl (Fmoc) solid phase procedure. All the peptide conjugates were divided into three series: 1,4-dihydroxyanthraquinone (type A), 1-nitroacridine (type B), and 4-carboxyacridone (type C) derivatives. In type A conjugates, the N-terminal group of the peptide chain is directly connected to the anthraquinone ring at C1 (Scheme...
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Observation of the Hydrogen Migration in the Cation-Induced Fragmentation of the Pyridine Molecules
PublikacjaThe ability to selectively control chemical reactions related to biology, combustion, and catalysis has recently attracted much attention. In particular, the hydrogen atom relocation may be used to manipulate bond-breaking and new bond-forming processes and may hold promise for far-reaching applications. Thus, the hydrogen atom migration preceding fragmentation of the gas-phase pyridine molecules by the H+, H2+, He+, He2+, and...
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The Issue of Shading Photovoltaic Installation Caused by Dust Accumulation on the Glass Surface
PublikacjaThe issue of accumulation of dust and other pollutants on the surface of photovoltaic modules was thoroughly analysed over the years. One of the first surveys in this field of knowledge linked pollutant accumulation on the module surface with transmittance loss of its glass covering, which leads to lessened amount of solar radiation reaching solar cells. First stage of this accumulation process is linear transparency loss, and second...
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Novel luminescent calixarene-based lanthanide materials: From synthesis and characterization to the selective detection of Fe3+
PublikacjaCalix[n]arene-based coordination networks are an emerging class of materials with intriguing properties resulted from the presence of the cavity-like structure of the macrocycle and metallic nodes. In this work, four novel luminescent materials based on calix[4]arene-carboxylate and lanthanides (Eu3þ and Tb3þ) were prepared by two synthetic approaches, solvothermal (CDA-Eu-ST) and slow diffusion (CDA-Eu-RT, CDA-Tb-RT, CTA-Tb-complex)...
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Aqueous solutions of NMA, Na2HPO4 , and NaH2PO4 as models for interaction studies in phosphate–protein systems
PublikacjaPhosphate buffers are essential for many areas of studies. However, their influence on buffered systems is often ignored. The phosphate salts can interact with biologically important macromolecules (e.g. proteins) and stabilize or destabilize them. With our research, we want to answer question what kind of interactions, if any, occur between phosphate ions and a protein backbone model — N-methylacetamide (NMA). ATR-FTIR spectroscopy...
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Self-Association of Amphotericin B: Spontaneous Formation of Molecular Structures Responsible for the Toxic Side Effects of the Antibiotic
PublikacjaAmphotericin B (AmB) is a lifesaving antibiotic used to treat deep-seated mycotic infections. Both the pharmaceutical activity and highly toxic side effects of the drug rely on its interaction with biomembranes, which is governed by the molecular organization of AmB. In the present work we present detailed analysis of self-assembly of AmB molecules in different environments, interesting from the physiological standpoint, based...
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Potentiometric taste sensor application for liquid product taste estimation
PublikacjaThe principles of taste sense and kinds of tastes (sweet, salty, sour, bitter, umami and fat) have been described. Food quality estimation by taste sense: organoleptic testing and sensory analysis has been presented. The principle of operation of potentiometric sensor composed of several Ion Selective Electrodes or All Solid State Electrodes with polymeric membranes and macromolecular chemical compounds sensitive to substances...
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Method for the determination of carboxylic acids in industrial effluents using dispersive liquid-liquid microextraction with injection port derivatization gas chromatography–mass spectrometry
PublikacjaThe paper presents a new method for the determination of 15 carboxylic acids in samples of postoxidative effluents from the production of petroleum bitumens using ion-pair dispersive liquid-liquid microextraction and gas chromatography coupled to mass spectrometry with injection port derivatization. Several parameters related to the extraction and derivatization efficiency were optimized. Under optimized experimental conditions,the...
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Two kinds of oxygen vacancies in lithium titaniate doped with copper as detected by EPR
PublikacjaLithium titanate (Li1+xTi2-xO4) doped with Cu2+ ions was synthesized by sol-gel processing method. The structure and morphology are characterized by X-ray Diffraction (XRD), X-ray Photoemission Spectroscopy (XPS), Scanning Electron Microscopy (SEM) and Electron Paramagnetic Resonance (EPR). Spin Hamiltonian parameters describing Zeeman and hyperfine interaction for 63Cu2+ ions were obtained from EPR spectra simulations. The spectra...
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Mechanism of hopping conduction in Be–Fe–Al–Te–O semiconducting glasses and glass–ceramics
PublikacjaElectrical properties of beryllium-alumino-tellurite glasses and glass–ceramics doped with iron ions were studied using impedance spectroscopy. The conductivity was measured over a wide frequency range from 10 mHz to 1 MHz and the temperature range from 213 to 473 K. The D.C. conductivity values showed a correlation with the Fe-ion concentration and ratio of iron ions on different valence states in the samples. On the basis of...
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Processing of Ce0.8Gd0.2O2-δ barrier layers for solid oxide cells: The effect of preparation method and thickness on the interdiffusion and electrochemical performance
PublikacjaCe0.8Gd0.2O1.9 (CGO) barrier layers are required to mitigate the chemical reactions between Sr-containing oxygen electrode materials and Zr-based oxygen ion conductors in high-temperature solid oxide cells. Barrier layers produced by different methods were studied in this work. As a reference, a cell with no barrier layer was measured. The application of the powder-processed barrier layers, considerably increases the performance....
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Framework of an Evolutionary Multi-Objective Optimisation Method for Planning a Safe Trajectory for a Marine Autonomous Surface Ship
PublikacjaThis paper represents the first stage of research into a multi-objective method of planning safe trajectories for marine autonomous surface ships (MASSs) involved in encounter situations. Our method applies an evolutionary multi-objective optimisation (EMO) approach to pursue three objectives: minimisation of the risk of collision, minimisation of fuel consumption due to collision avoidance manoeuvres, and minimisation of the extra...
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Development of Intelligent Road Signs with V2X Interface for Adaptive Traffic Controlling
PublikacjaThe objective of this paper is to present a practical project of intelligent road signs, under which a series of new products for the regulation of traffic is being created. The engineering part of the project, described in this paper, was preceded by a series of experimental studies, the results of which were described in another paper accepted for publication at the MTS-ITS conference 2019, entitled "Comparative study on the effectiveness...
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Linking of adjacent three-storey buildings for mitigation of structural pounding during earthquakes
PublikacjaThe reports after major earthquakes indicate that the earthquake-induced pounding between insufficiently separated buildings may lead to significant damage or even total collapse of structures. An intensive study has recently been carried out on mitigation of pounding hazards so as to minimize the structural damages or prevent collisions at all. The aim of this paper is to investigate the effectiveness of the method when two adjacent...
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Pounding Between Superstructure Segments in Multi-Supported Elevated Bridge with Three-Span Continuous Deck Under 3D Non-Uniform Earthquake Excitation
PublikacjaReports after severe ground motions show that the earthquake-induced structural pounding may lead to significant damage in elevated bridges. The aim of this paper is to analyse pounding between superstructure segments of a highway elevated bridge with three-span continuous deck under 3D non-uniform earthquake excitation, which is induced by spatial seismic effects related to the propagation of seismic wave. The conditional stochastic...