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Search results for: HYDROGEN-BASED DIRECT REDUCTION
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The importance of the shape of the protein–water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationA single kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in the solvation shell change along with the nature of the neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water are not very different from bulk water. The local...
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Stark effect of atomic helium singlet lines
PublicationWe present experimental and theoretical investigations of the He spectral series 2S1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) and 2P1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) in electric fields up to 1635 kV/cm. Apart from the allowed transitions with |ΔL|=1, the transitions with |ΔL|=0,2,3,…-without field strictly forbidden-were observed. Several He patterns become similar to hydrogen patterns, which means they are nearly symmetric and show in higher fields...
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Effectiveness of a dual surface modification of metallic interconnects for application in energy conversion devices
PublicationA dual surface modification of an SOFC metallic interconnect with a Gd2O3 layer and an MnCo2O4 coating was evaluated. The tested samples were oxidized for 7000 h in air at 1073 K. Oxidation products were characterized using XRD, SEM-EDS, and confocal Raman imaging, and ASR was measured. The effect of gadolinium segregation at grain boundaries in Cr2O3 was evaluated using S/TEM-EDS. Area specific-resistance was measured and fuel...
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The importance of the shape of the protein-water interface of a kinesin motor domain for dynamics of the surface atoms of the protein
PublicationSingle kinesin motor domain immersed in water has been investigated using molecular dynamics. It has been found that local properties of water in solvation shell change along with the nature of neighboring protein surface. However, a detailed analysis leads to the conclusion that the geometrical features of hydrogen bonds and overall structure of kinesin hydration water is not very different from bulk water. The local values of...
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Local Conformation and Cocrystallization Phenomena in Renewable Diaminoisoidide-Based Polyamides Studied by FT-IR, Solid State NMR, and WAXD
PublicationBiobased polyamides synthesized from diaminoisoidide (DAII), 1,4-diaminobutane, and sebacic acid are investigated by FT-IR, 13C{1H} magic-angle spinning/cross-polarization (CP/MAS) NMR spectroscopy, and WAXD. Their molecular conformation and mobility undergo distinct changes as a function of temperature and diaminoisoidide content in the compositions. The presence of randomly distributed diaminoisoidide (DAII) in the polyamides...
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Fragmentation of Tetrahydrofuran Molecules by H+, C+, and O+ Collisions at the Incident Energy Range of 25–1000 eV
PublicationWe have studied fragmentation processes of the gas-phase tetrahydrofuran (THF) molecules in collisions with the H+, C+, and O+ cations. The collision energies have been varied between 25 and 1000 eV and thus covered a velocity range from 10 to 440 km/s. The following excited neutral fragments of THF have been observed: the atomic hydrogen H(n), n = 4–9, carbon atoms in the 2p3s 1P1, 2p4p 1D2, and 2p4p 3P states and vibrationally...
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Coordination polymers and molecular structures among complexes of mercury(II) halides with selected 1-benzoylthioureas
PublicationSix new 1-benzoyl-3-phenylthiourea and 1-benzoyl-3-(2-methylphenyl)thiourea complexes of mercury( II) were obtained in the reactions of the ligands with HgX2 in methanol (X = Cl, Br, I). Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organization. Coordination centers adopt more or less distorted tetrahedral geometry (five structures) or distorted trigonal...
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The novel sterilization device: the prototype testing
PublicationCurrently, there are numerous methods that can be used to neutralize pathogens (i.e., devices, tools, or protective clothing), but the sterilizing agent must be selected so that it does not damage or change the properties of the material to which it is applied. Dry sterilization with hydrogen peroxide gas (VHP) in combination with UV-C radiation is well described and effective method of sterilization. This paper presents the design,...
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A magnetic stir bar sorbent of metal organic frameworks, carbon foam decorated zinc oxide and cryogel to enrich and extract parabens and bisphenols from food samples
PublicationA porous composite magnetic stir bar adsorbent was fabricated for the extraction and enrichment of parabens and bisphenols from selected beverage samples. The adsorbent comprised a metal organic framework, carbon foam decorated zinc oxide and magnetic nanoparticles embedded in polyvinyl alcohol cryogel. The porous composite stir bar adsorbent could adsorb parabens and bisphenols via hydrogen bonding, π-π and hydrophobic interactions....
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Fabrication of wormhole-like YSZ and Ni-YSZ by the novel soft-hard template CTAB/NaCl-assisted route. Suppressing Ni coalescence in SOFC
PublicationA novel one-pot synthesis route leading to the formation of a wormhole-like structure was developed for the successful fabrication of porous YSZ and Ni-YSZ systems. This method involved co-precipitation in the presence of the micelle-forming agents CTAB/Pluronic P123 and crystallising NaCl. The obtained skeletons were mechanically stable and presented almost 50% uniform, open porosity without using any additional pore-formers....
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HR-CS FAAS based method for direct determination of total concentrations of Ca, Fe, Mg and Mn in functional apple beverages and evaluation of contributions of the bioaccessible fraction of these elements by in vitro gastrointestinal digestion and chemical fractionation
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublicationEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Effects of Salvia officinalis and Thymus vulgaris on oxidant-induced DNA damage and antioxidant status in HepG2 cells
PublicationSalvia officinalis (SO) and Thymus vulgaris (TV) are medicinal plants well known for their curative powers. However, the molecular mechanisms responsible for these abilities of sage and thyme have not been fully understood yet. In this study we investigated the composition and the quantitative estimation of plant extracts, the protective effects of plant extracts against hydrogen peroxide- and 2,3-dimethoxy-1,4 naphthoquinone-induced...
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Photofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region via superexcited states studied by fluorescence spectroscopy
PublicationPhotofragmentation of tetrahydrofuran molecules in the vacuum-ultraviolet region, producing excited atomic and molecular fragments, has been studied over the energy range 14-68 eV using photon-induced fluorescence spectroscopy. Excited hydrogen atoms H(n), n = 3-11, have been detected by observation of the Hα to Hı lines of the Balmer series. The diatomic CH(A2Δ), CH(B2Σ-) and C2(d3Πg) fragments, which are excited to low vibrational...
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Koncepcja i modelowanie wysokoobrotowego napędu elektrycznego turbosprężarki. Zastosowanie w ogniwach paliwowych pojazdów samochodowych
PublicationAbstract: Electrical vehicles powered by hydrogen fuel cells become a potential alternative to conventional vehicles. The polymer electrolyte membrane (PEM) are typical fuel cells used in fuel cell vehicle (FCV). The global efficiency of a PEM fuel cell stack is greatly impacted by the use of a motorized compressor for the air supply system. The motor-compressor set-up may consume up to 19 % of the energy supplied by the PEM fuel...
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Gentiana asclepiadea exerts antioxidant activity and enhances DNA repair of hydrogen peroxide- and silver nanoparticles-induced DNA damage
PublicationExposure to high levels of different environmental pollutants is known to be associated with induction of DNA damage in humans. Thus DNA repair is of great importance in preventing mutations and contributes crucially to the prevention of cancer. In our study we have focused on quantitative analysis of Gentiana asclepiadea aqueous or methanolic extracts obtained from flower and haulm, their antioxidant potency in ABTS post-column...
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublicationThis PhD thesis focuses on the fragmentation mechanism of the furan molecule in the gas phase. The approach taken in this work comprised of three theoretical methodologies considering the dynamical, energetical and entropic aspects of the studied process. First, molecular dynamics simulations were performed. Next, the potential energy surfaces were explored at the DFT/B3LYP level of theory. Finally, a new statistical Microcanonical...
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MnxCo3-xO4 spinel oxides as efficient oxygen evolution reaction catalysts in alkaline media
PublicationThe design of efficient electrocatalysts for oxygen evolution reaction (OER) is an essential task in developing sustainable water splitting technology for the production of hydrogen. In this work, manganese cobalt spinel oxides with a general formula of MnxCo3-xO4 (x=0, 0.5, 1, 1.5, 2) were synthesised via a soft chemistry method. Non-equilibrium mixed powder compositions were produced, resulting in high electrocatalytic activity....
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Why Are Left-Handed G-Quadruplexes Scarce?
PublicationG-quadruplexes (G4s) are nucleic acid structures crucial for the regulation of gene expression and genome maintenance. While they hold promise as nanodevice components, achieving desired G4 folds requires understanding the interplay between stability and structural properties, like helicity. Although right-handed G4 structures dominate the experimental data, the molecular basis for this preference over left-handed helicity is unclear....
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Capping ligand initiated CuInS2 quantum dots decoration on, ZnIn2S4 microspheres surface under different alkalinity levels resulting in different hydrogen evolution performance
PublicationSurface distribution of quantum dots (QDs) at the semiconductor matrix caused by synthesis condition (e.g. pH of solution during coupling) could lead to different photocatalytic activity. Thus, achieving an optimal covering of semiconductor matrix by QDs has been challenging. Herein, the influence of the alkalinity level of aqueous decoration medium for the coupling of mercaptoundecanoic acid (MUA) capped CuInS2 quantum dots (CIS)...
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Sea spray as a secondary source of chlorinated persistent organic pollutants? - Conclusions from a comparison of seven fresh snowfall events in 2019 and 2021
PublicationSecondary sources of persistent organic pollutants (POPs) gain in importance worldwide as primary sources decline. In this work, we aim to determine whether sea spray may be a secondary source of chlorinated POPs to the terrestrial Arctic, since a similar mechanism was proposed there only for the more water-soluble POPs. To this end, we have determined polychlorinated biphenyls and organochlorine pesticides concentrations in fresh...
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Conductivity, structure, and thermodynamics of Y2Ti2O7–Y3NbO7 solid solutions
PublicationThe defect fluorite yttrium niobate Y3NbO7 and pyrochlore yttrium titanate Y2Ti2O7 solid solutions have been synthesized via a solid state synthesis route. The resulting stoichiometry of the oxides is Y2+xTi2−2xNbxO7, where x = 0 to x = 1. All of the samples were single-phase; however, for those with a predominant fluorite phase, a small amount of additional pyrochlore phase was detected. The volume of the solid solution unit cells...
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Novel complexes possessing Hg–(Cl, Br, I)⋯O=C halogen bonding and unusual Hg₂S₂(Br/I)₄ kernel. The usefulness of τ₄′ structural parameter
PublicationOne mononuclear and two binuclear Hg(II) complexes have been synthesized and characterized by X-ray diffraction, ATR IR and Hirshfeld surface analysis. Single-crystal X-ray diffraction showed that binuclear compounds are centrosymmetric and isostructural. All complexes form bifurcated intermolecular N–H···O hydrogen bonds that contribute to a formation of the centrosymmetric dimers. In binuclear complexes, sulfur atoms of thiourea...
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublicationThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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Novel Functionalization of Boron-Doped Diamond by Microwave Pulsed-Plasma Polymerized Allylamine Film
PublicationWe report the novel modification of a hydrogen-terminated polycrystalline boron-doped electrode with a microwave pulsed-plasma polymerized allylamine. Boron-doped diamond (BDD) was coated with a very thin layer of adherent cross-linked, pinhole- and additive-free allylamine plasma polymer (PPAAm) resistant to hydrolysis and delamination and characterized by a high density of positively charged amino groups. The pulsed microwave...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublicationIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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Investigation of the 0.4C-35Cr-45Ni-Nb Alloy after Service in High-Temperature Steam and Hydrocarbons Environment
PublicationThe paper presents the results of investigation of the 0.4C-35Cr-45Ni-Nb alloy, which operated in the cracked hydrocarbon feeds and dilution steam at 1125 C. The material originated from the pyrolytic furnace coil tubes, of which internal walls were in contact with the aforementioned medium, whereas the external walls were in contact with the flue gases. The examination included metallographic and mechanical tests on the material...
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Towards large-scale application of nanoporous materials in membranes for separation of energy-relevant gas mixtures
PublicationMembranes containing nanoporous materials (such as zeolites, metal–organic materials and 2D materials such as graphene derivatives) may allow more efficient separation of gas mixtures relevant to emerging energy technologies. For example, such membranes could be applied in the separation of gases containing mixtures of carbon dioxide (CO2) and hydrogen (H2). However, these membranes are currently at a relatively low technology...
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Advantageous conditions of saccharification of lignocellulosic biomass for biofuels generation via fermentation processes
PublicationProcessing of lignocellulosic biomass includes four major unit operations: pre-treatment, hydrolysis, fermentation and product purifcation prior to biofuel generation via anaerobic digestion. The microorganisms involved in the fermentation metabolize only simple molecules, i.e., monosugars which can be obtained by carrying out the degradation of complex polymers, the main component of lignocellulosic biomass. The object of this...
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The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
PublicationBy the reaction of benzoyl chloride, potassium isothiocyanate and the appropriate halogenoaniline, i.e. 2/3/4-(bromo/iodo)aniline, we have obtained five new 1-benzoyl-3-(halogenophenyl)thioureas, namely, 1-benzoyl-3-(2-bromophenyl)- thiourea and 1-benzoyl-3-(3-bromophenyl)thiourea, C14H11BrN2OS, and 1-benzoyl-3-(2-iodophenyl)thiourea, 1-benzoyl-3-(3-iodophenyl)thiourea and 1-benzoyl-3-(4-iodophenyl)thiourea, C14H11IN2OS. Structural...
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C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublicationImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
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Investigation of the electrochemical behaviour of AA1050 aluminium alloy in aqueous alkaline solutions using Dynamic Electrochemical Impedance Spectroscopy
PublicationThe paper presents the electrochemical behaviour of aluminium alloy AA1050 in aqueous alkaline media in the pH range 14–8.5. Electrochemical study was applied in order to obtain comprehensive information on the mechanism and kinetics of the process of anodic dissolution of aluminium, supplemented by monitoring of surface topography using an electron microscope. The corrosion rate of AA1050 increases with increasing concentration...
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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublicationA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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Seeding enhancement for microcrystaline diamond layers growth on non-diamond substrates
PublicationThe present paper gives an overview on the possible methods of seeding substrates for diamond layers growth. Diamond in reason of his properties is very desirable material in microelectronic, biomedical and waste treatment sensors. Microcrystalline diamond for these applications must be grown on silicon substrate in microwave plasma assisted chemical vapor deposition (MPACVD). To grow diamond on non-diamond surface pre-growth...
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Boron-Doped Diamond/GaN Heterojunction—The Influence of the Low-Temperature Deposition
PublicationWe report a method of growing a boron-doped diamond film by plasma-assisted chemical vapour deposition utilizing a pre-treatment of GaN substrate to give a high density of nucleation. CVD diamond was deposited on GaN substrate grown epitaxially via the molecular-beam epitaxy process. To obtain a continuous diamond film with the presence of well-developed grains, the GaN substrates are exposed to hydrogen plasma prior to deposition....
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ANTIOXIDANT POWER SERIES (APS) AS A TOOL FOR RATIONAL DESIGN AND ASSESSMENT OF HEALTH PROMOTING PROPERTIES OF FUNCTONAL FOODS BASED ON ANTIOXIDANT PHYTOCHEMICALS
PublicationOver past decades, plantborne antioxidants dominated so called "translational research" in the area of food, nutrition, and disease prevention. Among consumers and producers, such phytochemicals are synonyms of nutriceuticals. Popularity and commercial success of antioxidants stems from mechanistic studies suggesting the involvement of reactive oxygen species in etiology of chronic diseases. However, epidemiology failed to provide...
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Studies of the Interaction Dynamics in Albumin-Chondroitin Sulfate Systems by Recurrence Method
PublicationThe physicochemical basis of lubrication of articular cartilage is still not fully understood. However, the synergy between components of the synovial fluid can be a crucial factor that could explain this phenomenon. This work presents a nonlinear data analysis technique named the recurrence method, applied to the system involving two components of synovial fluid: albumin and chondroitin sulfate (CS) immersed in a water environment....
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublicationGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Extractive detoxification of hydrolysates with simultaneous formation of deep eutectic solvents
PublicationThe hydrolysis of lignocellulosic biomass results in the production of so-called fermentation inhibitors, which reduce the efficiency of biohydrogen production. To increase the efficiency of hydrogen production, inhibitors should be removed from aqueous hydrolysate solutions before the fermentation process. This paper presents a new approach to the detoxification of hydrolysates with the simultaneous formation of in-situ deep eutectic...
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Tailoring a low-energy ball milled MnCo2O4 spinel catalyst to boost oxygen evolution reaction performance
PublicationThe development of cost-efficient oxygen evolution reaction (OER) catalysts is one of the most important tasks facing modern techniques for hydrogen production. In this work, for the first time, a low-energy ball milling process of MnCo2O4 (MCO) spinel powders, with a mechanical modification time exceeding 1 day was used. After 6 days of ball-milling, the obtained overpotential of the electrocatalyst reached the value of 375 mV...
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Reactive imines: Addition of 2-aminopyrimidine to the imine bond and isolation of the aminal from the equilibrium mixture aminal/imine
PublicationThe reaction between o-vanillin and 2-aminopyrimidine leads to the formation of a single crystalline product: aminal, 1, which results from the reaction of the initially formed imine with 2-aminopyrimidine. The reaction was followed by the NMR spectroscopy. VT NMR studies prove that in solution two major species are observed: aminal and imine and their ratio depends on the time or/and temperature with the imine content increasing...
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Design Analysis of Micro Gas Turbines in Closed Cycles
PublicationThe problems faced by designers of micro-turbines are connected with a very small volume flow rate of working media which leads to small blades’ height and high rotor speed. In the case of gas turbines this limitation can be overcome by the application of a closed cycle with very low pressure at the compressor inlet (lower than atmospheric pressure). In this way we may apply a micro gas turbine unit of accepted efficiency to work...
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Highly effective degradation of selected groups of organic compounds by cavitation based AOPs under basic pH conditions
PublicationCavitation has become on the most often applied methods in a number of industrial technologies. In the case of oxidation of organic pollutants occurring in the aqueous medium, cavitation forms the basis of numerous advanced oxidation processes (AOPs). This paper presents the results of investigations on the efficiency of oxidation of the following groups of organic compounds: organosulfur, nitro derivatives of benzene, BTEX, and...
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X-Ray Computer Tomography Study of Degradation of the Zircaloy-2 Tubes Oxidized at High Temperatures
PublicationThe investigations of high-temperature oxidation of zirconium alloys, applied for fuel pellets in nuclear power plants, are usually limited to oxidation kinetics, phase transformations and microstructural characterization. The purpose of this research was to characterize the degradation phenomena occurring within oxide layer and at the interface oxide/metal, on internal and external Zircaloy-2 tube...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublicationIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations
PublicationIn this study, both practical and theoretical aspects of the solubility of edaravone (EDA) in Deep Eutectic Solvents (DESs) were considered. The solubility of edaravone in some media, including water, can be limited, which creates the need for new efficient and environmentally safe solvents. The solubility of EDA was measured spectrophotometrically and the complex intermolecular interactions within the systems were studied with...
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublicationThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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Optical and electrical properties of boron doped diamond thin conductive films deposited on fused silica glass substrates
PublicationThis paper presents boron-doped diamond (BDD) film as a conductive coating for optical and electronic purposes. Seeding and growth processes of thin diamond films on fused silica have been investigated. Growth processes of thin diamond films on fused silica were investigated at various boron doping level and methane admixture. Two step pre-treatment procedure of fused silica substrate was applied to achieve high seeding density....
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublicationFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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Antimicrobial Activity of Honey
PublicationHoney has had a valued place in traditional medicine for centuries. It was used to overcome liver, cardiovascular and gastrointestinal problems and for treatment of some types of infectious disease. Particularly, good results were achieved in the case of application of this product for therapy of infected, difficult to heal wounds. The high health-promoting properties of honey have been recently confirmed in many research investigations....