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Search results for: POLYESTERS, SOLID STATE NMR, DFT CALCULATIONS
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Corrosion Properties of Dissimilar AA6082/AA6060 Friction Stir Welded Butt Joints in Different NaCl Concentrations
PublicationA solid-state friction stir welding method which is increasingly used in the marine and shipbuilding industry, has been developed to produce welds with high mechanical properties. In seawater, the oxide layer of aluminium is attacked by Cl− ions resulting in its disruption and formation of pitting corrosion. It is particularly important to determine the electrochemical properties of the produced welds and to evaluate the efect...
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Interplay between Aryl···Perfluoroaryl and Hydrogen Bonding Interactions in Cocrystals of Pentafluorophenol with Molecules of Trigonal Symmetry
PublicationCocrystals of seven star-shaped triaryl compounds with pentafluorophenol (pfp) were prepared and structurally characterized by the single-crystal X-ray diffraction method. Cocrystallization of pfp with planar (or almost planar) compounds gave six 3:1 molecular complexes with well-defined layered structures. The layers are composed of alternating pfp3 trimers, linked by hydrogen bonding, and triaryl molecules held together in planes...
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Toward a unified model of mobile Business Intelligence (m-BI) acceptance and use
PublicationFactors affecting mobile business intelligence (m-BI) acceptance and use have become an increasingly important topic in practice due to the growing complexity of organizations, and their underlying information systems (IS). Since, one can notice considerable interest in m-BI, however, to the best of our knowledge few studies (if any) aim to synthesize the existing body of knowledge with regards to the factors affecting m-BI acceptance...
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Impact of strontium non-stoichiometry of SrxTi0.3Fe0.7O3-δ on structural, electrical, and electrochemical properties for potential oxygen electrode of intermediate temperature solid oxide cells
PublicationThis work presents the results of a comprehensive study on the impact of the A-site non-stoichiometry of SrxTi0.3Fe0.7O3-δ (x = 0.90, 0.95, 1.00, 1.05) ceramics on their physicochemical properties. The materials were fabricated by the conventional solid-state reaction method and their structure was determined by X-ray diffractometry, X-ray photoelectron spectroscopy and electron microscopy. Their sintering and thermal expansion...
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An Experimental and Numerical Analysis of Water Hammer Phenomenon in Slurries
PublicationThe analysis of slurry transportation in pressure pipelines is important both from practical and theoretical point of view. Due to the nature of the medium, the number of problems arising in the course of design, operation, measurements and mathematical modeling is much higher compared to the cases where the flowing liquid is homogeneous. The equations describing the flow are more complex, and higher number of the parameters is...
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Stable Field Electron Emission and Plasma Illumination from Boron and Nitrogen Co‐Doped Edge‐Rich Diamond‐Enhanced Carbon Nanowalls
PublicationSuperior field electron emission (FEE) characteristics are achieved in edge-rich diamond-enhanced carbon nanowalls (D-ECNWs) grown in a single-step chemical vapor deposition process co-doped with boron and nitrogen. The structure consists of sharp, highly conductive graphene edges supplied by a solid, diamond-rich bottom. The Raman and transmission electron microscopy studies reveal a hybrid nature of sp3-diamond and sp2-graphene...
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Towards evaluation of the Second Generation Intact Stability Criteria - examination of a fishing vessel vulnerability to surf-riding, based on historical capsizing
PublicationThe Second Generation Intact Stability Criteria (SGISC) are the latest achievements in the field of intact ship stability assessment. The criteria are the result of massive international cooperative efforts and extensive research that lasted more than 15 years. Even though they are based on a solid scientific foundation, the trial period has commenced to collect user experience and further validation. One of possible approaches...
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Vibrational Quenching of Optically Pumped Carbon Dimer Anions
PublicationCareful control of quantum states is a gateway to research in many areas of science such as quantum information, quantum-controlled chemistry, and astrophysical processes. Precise optical control of molecular ions remains a challenge due to the scarcity of suitable level schemes, and direct laser cooling has not yet been achieved for either positive or negative molecular ions. Using a cryogenic wire trap, we show how the internal...
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Photoelectron spectroscopy of a series of acetate and propionate esters
PublicationThe 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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Wear Resistance Enhancement of Al6061 Alloy Surface Layer by Laser Dispersed Carbide Powders
PublicationIn this paper, results of the experimental study on improving wear resistance in sliding friction of Al-based alloy are presented. The technique used involves the formation of a metal matrix composite (MMC) in the alloy surface layer by laser dispersion of carbide powders such as WC, TiC and SiC. For WC and TiC MMC surface coatings fabricated under conditions typical for most of the technologically relevant solid-state lasers (wavelength...
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Sensitive simultaneous determination of 19 fluorobenzoic acids in saline waters by solid-phase extraction and liquid chromatography–tandem mass spectrometry
PublicationA solid-phase extraction (SPE) procedure using C18 stationary phase was optimized for the preconcentration of 19 fluorinated derivatives of benzoic acid (FBA): mono-, di-, tri-, and tetrafluorosubstituted in the ring, trifluoromethylbenzoic acid and 3,5-bistrifluoromethyl benzoic acid from undiluted salt-rich (>20%) reservoir waters. Quantitative (>90%) retention/elution of 16 out of 19 analyte compounds was achieved allowing a...
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Effects of Na+, K+ and B3+ Substitutions on the Electrical Properties of La10Si6O27 Ceramics
PublicationDoping of Na and K at La sites and of B at Si site in La10Si6O27 with oxyapatite structure and fabrication of their ceramics were made by the solid-state reaction method. It was found that partial substitution of Na+ and K+ on La sites decreased the sinterability of the La10Si6O27 based ceramics, whereas partial substitution of B3+ on the Si site improved the sinterability. Na+ and K+ substitutions in La10−xNaxSi6O27−x and La10−xKxSi6O27−x...
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Evolution of magnetic and transport properties in (Cr1−xMnx)2AlC MAX-phase synthesized by arc melting technique
PublicationHerein we initiate a comeback to the arc melting technique to produce MAX-phase solid solutions. Bulk samples of (Cr1−xMnx)2AlC MAX-phase with X = 0, 0.025, 0.05 and 0.1 were synthesized and studied by means of X-ray diffractometry, scanning electron microscopy in combination with energy-dispersive X-ray spectroscopy. Samples were established to be homogeneous with an incorporation of Cr7C3, AlCr2 and Al2O3 secondary phases which...
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Enhanced Mechanical and Electromechanical Properties of Compositionally Complex Zirconia Zr1–x(Gd1/5Pr1/5Nd1/5Sm1/5Y1/5)xO2−δ Ceramics
PublicationCompositionally complex oxides (CCOs) or high-entropy oxides (HEOs) are new multi-element oxides with unexplored physical and functional properties. In this work, we report fluorite structure derived compositionally complex zirconia with composition Zr1- x(Gd1/5Pr1/5Nd1/5Sm1/5Y1/5)xO2-δ (x = 0.1 and 0.2) synthesized in solid-state reaction route and sintered via hot pressing at 1350 °C. We explore the evolution of these oxides'...
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Copper(II) complexes with substituted imidazole and chlorido ligands: X-ray, UV-Vis, magnetic and EPR studies and chemotherapeutic potential
PublicationCrystal structures, UV-Vis and EPR spectra and magnetic properties of four copper(II) complexes with chloride anions and 4-methylimidazole, 2-ethylimidazole, 2-isopropylimidazole or 2-ethyl-4-methylimidazole are described. In the solid state three of the complexes are mononuclear and one complex with 2-ethylimidazole is binuclear with bridging chlorido ions. UV-Vis spectra of the methanolic solutions of the complexes show LMCT...
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Fabrication and Study of BiNbO4 Ceramics
PublicationAim of the present research was to fabricate and study crystalline structure as well as dielectric properties of BiNbO4 ceramics. In the present study BiNbO4 ceramics was fabricated by solid state reaction from the mixture of simple oxides viz. Bi2O3, and Nb2O5. Stoichiometric mixture of the powders was thermally analyzed so parameters of the thermal treatment were determined. The EDS measurements proved conservation of the chemical...
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Effect of Semiconductor Element Substitution on the Electric Properties of Barium Titanate Ceramics
PublicationThe investigated ceramics were prepared by a solid-state reaction from simple oxides and carbonates with the use of a mixed oxide method (MOM). The morphology of BaTi0.96Si0.04O3 (BTSi04) ceramics was characterised by means of a scanning electron microscopy (SEM). It was found that Si+4 ion substitution supported the grain growth process in BT-based ceramics. The EDS results confirmed the high purity and expected quantitative composition...
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Thermal utilization of meat-and-bone meal using the rotary kiln pyrolyzer and the fluidized bed boiler – The performance of pilot-scale installation
PublicationThermal utilization of meat-and-bone meal (MBM) is subject to stringent regulations that are meant to provide elimination of any potential pathogens. Incineration as well as other possible routes for thermal conversion of MBM are still at the research state. The universal technology was developed that allows to combust various types of waste organic materials, including animal waste, municipal solid waste and sludge, mixed at any...
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Immittance Studies of Bi6Fe2Ti3O18 Ceramics
PublicationResults of studies focusing on the electric behavior of Bi6Fe2Ti3O18 (BFTO) ceramics are reported. BFTO ceramics were fabricated by solid state reaction methods. The simple oxides Bi2O3, TiO2, and Fe2O3 were used as starting materials. Immittance spectroscopy was chosen as a method to characterize electric and dielectric properties of polycrystalline ceramics. The experimental data were measured in the frequency range D = (101–107)...
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Synthesis Attempt and Structural Studies of Novel A2CeWO6 Double Perovskites (A2+ = Ba, Ca) in and outside of Ambient Conditions
PublicationSynthesis Attempt and Structural Studies of Novel A 2 CeWO 6 Double Perovskites (A 2+ = Ba, Ca) in and outside of Ambient Conditions Damian Wlodarczyk,* Mikolaj Amilusik, Katarzyna M. Kosyl, Maciej Chrunik, Krystyna Lawniczak-Jablonska, Michal Strankowski, Marcin Zajac, Volodymyr Tsiumra, Aneta Grochot, Anna Reszka, Andrzej Suchocki, Tomasz Giela, Przemyslaw Iwanowski, Michal Bockowski, and Hanka Przybylinska Cite This: ACS Omega...
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Szybkie uziemniki do ograniczania skutków zwarć łukowych w okrętowych rozdzielnicach SN
PublicationW artykule scharakteryzowano moc i napięcie łuku, jak również przedstawiono model termodynamiczny służący do obliczania ciśnienia i temperatury gazów w otoczeniu łuku zwarciowego. Przedstawiono przykładowy układ elektrowni okrętowej i zasilania najważniejszych odbiorników na statku do przewozu gazu ziemnego w stanie ciekłym. Na podstawie parametrów prądnic i silników odbiorników zasilanych z rozdzielnicy głównej obliczono prądy...
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Rola GIS w badaniach środowiska morskiego
PublicationŚrodowisko morskie nadal pozostaje „białą plamą” z punktu widzenia systemów GIS. Trudno jest znaleźć analogie pomiędzy cyfrowym modelem terenu a danymi batymetrycznymi, ponieważ odzwierciedlają one tylko jedno z możliwych obliczy środowiska morskiego, drugim bardzo ważnym, jest falowanie. Jednakże dopiero informacja wspólna o batymetrii i falowaniu jest naprawdę wartościowa dla ludzi korzystających z morza zawodowo. Mając do dyspozycji...
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Solvothermal synthesis and structural characterization of three polyoxotitanium-organic acid clusters
PublicationThree new titanium oxo-clusters Ti4O2(OiPr)10(OOCPhMe)2 (I), Ti6O4(OEt)8(OOCPhMe)8 (II) and Ti6O6(OEt)6(OOCCHPh2)6 (III) were obtained by easy one-step solvothermal reactions of titanium(IV) isopropoxide, alcohols and carboxylic acids. The three compounds were characterized by single-crystal and powder X-ray diffraction, TGA/DSC, optical and electron microscopy, and FTIR and NMR spectroscopy. X-ray powder diffraction and spectroscopy...
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublicationOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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Study of the transport properties of a molecular junction as a function of the distance between the leads
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Collective excitations in the hubbard model with intrasite attraction
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Collective Excitations in the Extended Hubbard Model with Intrasite Attraction
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Nuclear Magnetic Relaxation and d-Wave Pairing in a Model of a Superconductor with Non-Retarded Attraction
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Electrical conductivity and relaxation processes in V2O5 nanorods prepared by sol–gel method
PublicationProperties of high purity V2O5 nanorods prepared by a sol – gel method are presented. The studied materials were characterized by: X-ray diffractometry (XRD), scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS). The electrical impedance was measured as a function of temperature and frequency. The obtained results show that the electrical conductivity increases with increasing temperature. The d.c. conductivity...
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Electronic structure of TbBa2Cu3O7
PublicationW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej hipotetycznego materiału TbBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Tb zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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On the selectivity of nanostructured semiconductor gas sensors
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Combining tight-binding and molecular dynamics methods to model the behaviour of metals in the plastic regime
PublicationOpisujemy zastosowanie metody dwuskalowej (kwantowo-klasycznej) w zastosowaniu do metali. Region energetycznie najważniejszy jest traktowany kwantowo, podczas gdy reszta układu jest traktowana klasycznie. Wprowadzamy własną implementację metody oraz przedstawiamy uzyskane wyniki dla metali.
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Electronic structure of CeBa2Cu3O7.
PublicationPrzeprowadzono obliczenia ab initio struktury elektronowej związku CeBa2Cu3-O7(Ce123) metodą LAPW oraz porównano z analogicznymi strukturami otrzymanymi dla YBa2Cu3O7 (Y123), NdBa2Cu3O7(Nd123) i PrBa2Cu3O7(Pr123). Wszystkie wyliczone struktury pasmowe są zasadniczo podobne. W pracy postawiono hipotezę dotyczącą korelacji pomiędzy silnym rozszczepieniem spinowym w Pr123 i Ce123a niestabilnością strukturalną tych układów.
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Mixed ionic-electronic conductivity and structural properties of strontium-borate glass containing nanocrystallites of Bi2 VO5.5
PublicationSamples of strontium borate glass containing bismuth vanadate nanocrystallites were prepared. Nanocomposites containing up to 45mol% of the Bi2VO5.5 phase exhibit electrical properties closer to the strontium-borate glass than to the ferroelectric Bi2VO5.5 ceramic. The glass matrix still may contain some part of bismuth and vanadium ions even after crystallization process and there is too little of crystalline phase to observe...
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Singlet Exciton Diffusion in Vacuum-Evaporated Films of Amine-Based Materials as Studied by Photocurrent and Photoluminescence Quenching Methods
PublicationThe singlet exciton diffusion lengths are determined by the photoconductivity as well as the luminescence surface quenching technique, in vacuum‐evaporated layers of (4,4′,4″‐tris(N‐(3‐methylphenyl)‐N‐phenylylamino) triphenylamine) (m‐MTDATA), 4,4′,4″‐tris[2‐naphthyl(phenyl)amino] triphenylamine (2TNATA), and N,N′‐diphenyl‐N,N′‐bis(3‐methylphenyl)‐[1,1′‐biphenyl]‐4,4′‐diamine (TPD) which are frequently used for fabrication of electroluminescent...
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A Concept for Safe and Less Expensive Acceleration of a Marine Steam Turbine Start-up
PublicationThis paper analyses the issue of accelerated start-up of a marine steam turbine, which is an important problem because the start-up of a steam machine involves the combustion of fuel that is not transformed into useful energy. To find novel technologies that offer improvements in this aspect is essential due to restrictions on reducing ship emissions. Thus, the shorter the start-up time, the better for the environment and economy....
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Simplified Numerical Model for Transient Flow of Slurries at Low Concentration
PublicationRapid transients are particularly dangerous in industrial hydro-transport systems, where solid-liquid mixtures are transported via long pressure pipelines. A mathematical description of such flow is difficult due to the complexity of phenomena and difficulties in determining parameters. The main aim of the study was to examine the influence of the simplified mixture density and wave celerity description on satisfactory reproduction...
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Jednoelektronowy atom Diraca w słabym polu magnetycznym
PublicationW rozprawie przedstawiono opis wpływu zewnętrznego stałego, słabego, jednorodnego pola magnetycznego na jednoelektronowy atom Diraca. Wykorzystując funkcje gęstości ładunku elektrycznego oraz gęstości prądu elektrycznego, rozważono procesy indukowania się w atomie dodatkowych elektromagnetycznych momentów multipolowych. Dokonano analizy indukowanego momentu dipolowego, w wyniku której uzyskano wyrażenie dla magnetyzowalności atomu....
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Understanding the kinetics and atmospheric degradation mechanism of chlorotrifluoroethylene (CF2=CFCl) initiated by OH radicals
PublicationThe atmospheric degradation of chlorotrifluoroethylene (CTFE) by OH˙ was investigated using density functional theory (DFT). The potential energy surfaces were also defined in terms of single-point energies derived from the linked cluster CCSD(T) theory. With an energy barrier of −2.62 to −0.99 kcal mol−1 using the M06-2x method, the negative temperature dependence was determined. The OH˙ attack on Cα and Cβ atoms (labeled pathways...
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An insight into the mixed quantum mechanical-molecular dynamics simulation of a ZnII-Curcumin complex with a chosen DNA sequence that supports experimental DNA binding investigations
PublicationAn important aspect of research pertaining to Curcumin (HCur) is the need to arrest its degradation in aqueous solution and in biological milieu. This may be achieved through complex formation with metal ions. For this reason, a complex of HCur was prepared with ZnII, that is not likely to be active in redox pathways, minimizing further complications. The complex is monomeric, tetrahedral, with one HCur, an acetate and a molecule...
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Dynamic model of nuclear power plant turbine
PublicationThe paper presents the dynamic multivariable model of Nuclear Power Plant steam turbine. Nature of the processes occurring in a steam turbine causes a task of modeling it very difficult, especially when this model is intended to be used for on-line optimal process control (model based) over wide range of operating conditions caused by changing power demand. Particular property of developed model is that it enables calculations...
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublicationWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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Can sodium 1-alkylsulfonates participate in the sodium dodecyl sulfate micelle formation?
PublicationThe aggregation behavior of sodium dodecyl sulfate (SDS) was studied in an aqueous solution in the presence of increasing concentrations of selected sodium 1-alkylsulfonates, namely sodium 1-octanesulfonate, sodium 1-decanesulfonate, and sodium 1-dodecanesufonate. The critical micelle concentration (CMC) of SDS was determined by conductivity and fluorescence intensity measurements. The steady-state fluorescence quenching experiments...
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The fast identification of explosives, natcotics and other chemicals carried on board of ships or transported in containers
PublicationThe fast identification of explosives, narcotics and other chemicals carried on board of ships or transported in containers to the harbors is an important problem of maritime security. Raman spectroscopy is an advanced technique used in state-of-the art laboratories for fast identification of chemicals. No sample preparation is required, and identification can be carried out through transparent packing, such as plastic or glass,...
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Thermostability and photophysical properties of mixed-ligand carboxylate/benzimidazole Zn(II)-coordination polymers
PublicationThe reaction between Zn(NO3)2*6H2O or Zn(CH3COO)2*2H2O and isophthalic acid (1,3-H2bdc) in the presence of benzimidazole (Hbzim) in dimethylformamide (DMF)/ethanol (EtOH)/H2O solvent mixture at room temperature yielded two structurally different coordination polymers: [Zn2(1,3-bdc)2(Hbzim)2] (1) and [Zn2(1,3-bdc)(bzim)2] (2). (1) is a 2D-layered framework with a molecule of benzimidazole coordinated to the Zn center, whereas (2)...
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Presence of antibiotics in the aquatic environment in Europe and their analytical monitoring: Recent trends and perspectives
PublicationThe presence of antibiotics and their metabolites in the aquatic environment exerts a negative impact on all organisms. Moreover, the easy migration of these substances to drinking water may also have serious consequences for public health, such as drug resistance. Although antibiotics and their metabolites are detected in surface waters and wastewater, there are still no systemic solutions preventing environmental pollution with...
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COMPARISON OF HEAT TRANSFER CHARACTERISTICS IN SURFACE COOLING WITH BOILING MICROJETS OF WATER, ETHANOL AND HFE7100
PublicationThe basis of microjet technology is to produce laminar jets which when impinging the surface have a very high kinetic energy at the stagnation point. Boundary layer is not formed in those conditions, while the area of film cooling has a very high turbulence resulting from a very high heat transfer coefficient. Applied technology of jet production can result with the size of jets ranging from 20 to 500μm in breadth and 20 to 100μm...
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Tailoring structural properties of lanthanum orthoniobates through an isovalent substitution on the Nb-site
PublicationTetragonal polymorph of lanthanum orthoniobate can be stabilized to room temperature by the substitution of Nb with an isovalent element. LaNb1-xAsxO4 (0 < x ≤ 0.3), where As is an element stabilizing tetragonal structure, were successfully synthesized with combined co-precipitation and solid-state reaction method. The phase transition temperature, above which the material has tetragonal structure, decreases linearly with increasing...
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Hydration of Oxometallate Ions in Aqueous Solution
PublicationThe strength of hydrogen bonding to and structure of hydrated oxometallate ions in aqueous solution have been studied by double difference infrared (DDIR) spectroscopy and large-angle X-ray scattering (LAXS), respectively. Anions are hydrated by accepting hydrogen bonds from the hydrating water molecules. The oxygen atom of the permanganate and perrhenate ions form weaker and longer hydrogen bonds to water than the hydrogen bonds...
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Synthesis and Characterization of Poly(zwitterionic) Structures for Energy Conversion and Storage
PublicationZwitterions are unique class of molecules that possess two functional groups bearing electric charges, one positive and second negative. This setup results in peculiar properties such as high water retention and anti-fouling capability. Therefore, zwitterionic coatings and gels are commonly applied in e.g. biosensing and bioelectronic devices. Despite those applications, there are other perspectives for zwitterionic materials....