Search results for: AB INITIO CALCULATIONS,ASTROCHEMISTRY,POTENTIAL ENERGY SURFACES
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Biowaste chicken eggshell powder as a potential cure modifier for epoxy/anhydride systems: competitiveness with terpolymer-modified calcium carbonate at low loading levels
PublicationBiowaste chicken eggshell (ES) powder was applied as a potential cure modifier in epoxy/anhydride systems. Cure behaviour and kinetics of composites filled with very low content (0.1 wt% based on epoxy resin) of ES, calcium carbonate (CaCO3), and terpolymer-modified fillers, mES and mCaCO3, were discussed comparatively. Surface analysis was performed by X-ray photoelectron spectroscopy. Cure kinetics was investigated by differential...
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Closing the loop: Upcycling secondary waste materials into nanoarchitectured carbon composites for the electrochemical degradation of pharmaceuticals
PublicationIn this study, we demonstrated the application of electrochemical oxidation as a safer and cleaner technology for minimizing the impact of pharmaceuticals in wastewaters, simultaneously mediated by upcycled secondary waste materials (SWMs)-derived electrodes, to further reduce their environmental impact. The modularity, scalability, ease of operation and reliability make electrochemical oxidation an ideal process for the destruction...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
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Hybrid electrode materials for fast performance devices
PublicationEnergy storage devices such as Electrochemical Double Layer Capacitors and other types of the electrochemical capacitors require chemically stable, non-soluble, electrochemically active electrode materials compatible with appropriate electrolytes. Factors which determine their applicability are derived from so called electrochemical window of electroltes, nature of charge accumulation and their kinetics. On the other hand technological...
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Titania Nanofiber Scaffolds with Enhanced Biointegration Activity—Preliminary In Vitro Studies
PublicationThe increasing need for novel bone replacement materials has been driving numerous studies on modifying their surface to stimulate osteogenic cells expansion and to accelerate bone tissue regeneration. The goal of the presented study was to optimize the production of titania-based bioactive materials with high porosity and defined nanostructure, which supports the cell viability and growth. We have chosen to our experiments TiO2...
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Poly-L-Lysine-functionalized fluorescent diamond particles: pH triggered fluorescence enhancement via surface charge modulation
PublicationRecently, the interest in applying fluorescent diamond particles (FDPs) containing nitrogen-vacancy (NV) centers for enhancing the mechanical and chemical properties of some materials, biological imaging, and sensing has been expanding rapidly. The unique properties of NV centers such as intensive, time-stable fluorescence, and an electron spin, which exhibits long coherence time and may be manipulated using external stimuli, such...
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Biowodór, „paliwo przyszłości”, dotychczasowe metody otrzymywania , porównanie metod otrzymywania
PublicationWodór jest ważnym pierwiastkiem w przemyśle chemicznym. Biowodór wydaje się być użytecznym odnawialnym nośnikiem energii, który mógłby zastąpić paliwa kopalne. Największym problemem wodoru jest jego rzadkie występowanie w czystej formie molekularnej H 2 . Dlatego otrzymanie biowodoru w objętościach opłacalnych ja ko surowiec czy biopaliwo wiedzie przez bioodpady „przesycone” wodorem. Każdy związek...
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Toughness augmentation by fibrillation and yielding in nanostructured blends with recycled polyurethane as a modifier
PublicationIn the present paper, we have carefully investigated the morphology and fracture mechanism of the recycled polyurethane (RPU) /epoxy blend system. The second phase (RPU) added to the epoxy resin has a positive effect on the overall mechanical properties. Interestingly, the recycled polymer has a remarkable effect on the fracture toughness of epoxy resin. The mechanism behind the fracture toughness improvement up on the addition...
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Electron-scattering cross sections for selected alkyne molecules: Measurements and calculations
PublicationWe report cross-section results from experimental and theoretical studies on electron collisions with 1-butyne (HC≡C–CH2CH3) and acetylene (HC≡CH) molecules and from computations for a propyne (HC≡C–CH3) molecule. Absolute grand -total electron-scattering cross sections (TCSs) were measured at impact energies ranging from about 0.5 to 300 eV using the linear electron-transmission method. The TCS energy curve for 1-butyne has a...
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An experimental study on polymer mass
PublicationA new method of repairing damaged structures by filling the cracks with specially prepared polymer mass has been recently proposed. The technique is mainly dedicated to historical objects where minimum intervention is permitted. The flexible joint bonds the disrupted elements and ensures further safe exploitation of a damaged structure. The aim of the present paper is to show the results of an experimental study on polymer mass...
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Diamond-Phase (Sp3-C) Rich Boron-Doped Carbon Nanowalls (Sp2-C): A Physico-Chemical And Electrochemical Properties
PublicationThe growth of B-CNW with different boron doping levels controlled by the [B]/[C] ratio in plasma, and the influence of boron on the obtained material’s structure, surface morphology, electrical properties and electrochemical parameters, such as -ΔE and k°, were investigated. The fabricated boron-doped carbon nanowalls exhibit activity towards ferricyanide redox couple, reaching the peak separation value of only 85 mV. The flatband...
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Design of residential buildings in architecture education
PublicationThis article is based on an analysis of residential building designs made by students of the Faculty of Architecture at Gdańsk University of Technology (FA-GUT), Poland, and on the results of a survey conducted among these students. The purpose of the survey was to verify the broad, interdisciplinary knowledge of the students required in preparation for taking up design issues, as well as their ability to use this knowledge in...
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ECU calibration for gaseous dual fuel supply system in compression ignition engines
PublicationThe dual fuel (DF) combustion mode is proven solution that allows to improve or get at the same level engine performance and reduce toxic compounds in exhaust gases which is confirmed by researchers and end-users. DF combustion mode uses two fuels gaseous fuel as a primary energy source and a pilot quantity of diesel fuel as ignition source. However, in order, to fully take advantage of the potential of the dual fuel mode, DF system...
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Formation of carbon monoxide by radiative association: a quantum dynamical study
PublicationRate coefficients for the formation of carbon monoxide (CO) by radiative association of carbon and oxygen atoms are computed using quantum dynamical simulations. At temperatures above 10 K CO radiative association is dominated by C(3P) and O(3P) approaching on the A1Π potential energy curve. The rate coefficient is estimated as k=A(T/300 K)αexp−β/T with A= 1.39 × 10−18 cm3 s−1, α=−0.016 and β= 92.2 for temperatures between 6 and...
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Production of hydrogen from biomass and its separation using membranetechnology
PublicationHydrogen is an important raw material for chemical industry and feasible renewable energy carrier that could replace fossil fuels. However, the specie seldom exists in a form of pure H2. Therefore, to obtain hydrogen in volumes suitable to be used as a raw material it is necesary to decompose hydrogen-rich compounds. The carbohydrate-rich biomass can be an important source of hydrogen by applying the process of dark fermentation....
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Comparative analysis of different numerical models of a steel radial gate
PublicationHydrotechnical structures are important components in water management system and general flooding safety. Their reliability should be ensured since potential damage might lead to catastrophic consequences. Weir gates are considered to be highly vulnerable elements of each hydro power plant, with regard to its dynamic resistance. The aim of the paper is to compare different numerical models and their influence on the results of...
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On the plastic buckling of curved carbon nanotubes
PublicationThis research, for the first time, predicts theoretically static stability response of a curved carbon nanotube (CCNT) under an elastoplastic behavior with several boundary conditions. The CCNT is exposed to axial compressive loads. The equilibrium equations are extracted regarding the Euler–Bernoulli displacement field by means of the principle of minimizing total potential energy. The elastoplastic stress-strain is concerned...
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Nondestructive methods complemented by FEM calculations in diagnostics of cracks in bridge approach pavement
PublicationNondestructive methods of road pavement diagnostics are an alternative to traditional approach to pavement failure investigation. The article presents a detailed multidisciplinary inspection carried out using ground-penetrating radar (GPR), laser scanning technology and finite element method (FEM) calculations. It was done in order to assess the factors that contributed to occurrence of premature cracks of a bridge approach pavement....
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Green chromatography
PublicationAnalysis of organic compounds in samples characterized by different composition of the matrix is very important in many areas. A vast majority of organic compound determinations are performed using gas or liquid chromatographic methods. It is thus very important that these methods have negligible environmental impact. Chromatographic techniques have the potential to be greener at all steps of the analysis, from sample collection...
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A comparative study of pentanol (C5 alcohol) and kerosene blends in terms of gas turbine engine performance and exhaust gas emission
PublicationThe growing demand for sustainable and clean energy sources provides the incentive for the development of alternative fuels. Simultaneously, the development of gas turbine technologies with flexible fuel supply systems enables the use of alternative non-fossil fuels that can play key roles in contributing to global efforts in meeting emissions targets. This paper presents the current state of knowledge on the production and potential...
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Comparison and Analysis of Service Selection Algorithms
PublicationIn Service Oriented Architecture, applications are developed by integration of existing services in order to reduce development cost and time. The approach, however, requires algorithms that select appropriate services out of available, alternative ones. The selection process may consider both optimalization requirements, such as maximalization of performance, and constraint requirements, such minimal security or maximum development...
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Effect of urea and glycine betaine on the hydration sphere of model molecules for the surface features of proteins
PublicationWater properties may significantly affect protein stability. Osmolytes are compounds that intrinsically affect water in many different ways and thus can influence proteins with this type of indirect mechanism. In this study, we characterize water properties in ternary solutions: model–water–osmolyte, with two model molecules: N-methylacetamide (NMA) and dimethyl sulfoxide (DMSO) and two osmolytes: glycine betaine (TMG)and urea....
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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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A review on computer‐aided chemogenomics and drug repositioning for rational COVID ‐19 drug discovery
PublicationApplication of materials capable of energy harvesting to increase the efficiency and environmental adaptability is sometimes reflected in the ability of discovery of some traces in an environment―either experimentally or computationally―to enlarge practical application window. The emergence of computational methods, particularly computer-aided drug discovery (CADD), provides ample opportunities for the rapid discovery and development...
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Surface diffusion and cluster formation of gold on the silicon (111)
PublicationPurpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel...
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Manufacturing and Recycling Impact on Environmental Life Cycle Assessment of Innovative Wind Power Plant Part 1/2
PublicationWind power plants are considered as ecologically-clean source of energy. However, manufacturing processes cannot be treated that way. Manufacturing processes consume huge amount of electrical and thermal energy and significant amount of materials, e.g. steel, polymers, oils and lubricants. All of the above could be potentially harmful for environment. There are not many works and publications regarding life-cycle analysis of wind...
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Torsional elasticity and energetics of F1-ATPase
PublicationFoF1-ATPase is a rotary motor protein synthesizing ATP from ADP driven by a cross-membrane proton gradient. The proton flow through the membrane-embedded Fo generates the rotary torque that drives the rotation of the asymmetric shaft of F1. Mechanical energy of the rotating shaft is used by the F1 catalytic subunit to synthesize ATP. It was suggested that elastic power transmission with transient storage of energy in some compliant...
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Thermal utilization of meat and bone meals. Performance analysis in terms of drying process, pyrolysis and kinetics of volatiles combustion
PublicationA development of technology of thermal utilization requires a thorough knowledge of the physicochemical properties, as well as kinetics of combustion of volatiles and char. Due to waste management regulations the meat and bone meal (MBM) is regarded as biofuel constituting one of the alternatives to fossil fuels in the energy market. MBM is a heterogeneous material that may consist of several different fractions. The extensive...
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Hybrid systems using hydrodynamic cavitation/ultrasound/Fenton processes for effective treatment of wastewater
PublicationThe present situation of rapid growth in industrialization generates complex recalcitrant pollutants that are challenging to degrade by conventional wastewater treatment processes. The new generation pollutants such as non-metals in cosmetics or household cleaning chemicals and radioactive compounds which are recalcitrant are the emerging threat to the ecosystem. The headstrong micro and macro pollutants present in wastewater are...
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Evaluating the effect of different operational strategies on the carbon footprint of wastewater treatment plants – case studies from northern Poland
PublicationNowadays, low greenhouse gas (GHG) emission is expected at wastewater treatment plants (WWTPs). However, emission quantification and evaluation still faces difficulties related to data availability and uncertainty. The objective of this study was to perform carbon footprint (CF) analysis for two municipal WWTPs located in northern Poland. Slupsk WWTP is a large biological nutrient removal (BNR) facility (250,000 PE) which benefits...
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Hydro and marine civil engineering (2023-2024)
e-Learning CoursesKurs realizowany na Wydziale Inżynierii Lądowej i Środowiska (WILiŚ) Politechniki Gdańskiej. Studia: II stopnia - magisterskie, stacjonarne Kierunek: Budownictwo Semestr: 1 (letni) Presentation of basic hydro and marine civil engineering structures together with basic computational procedures for determining environmental forces acting on a structure (vertical-wall breakwater, rubble mound breakwater, submarine pipelines...
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Hydro and marine civil engineering (2020-2021)
e-Learning CoursesKurs realizowany na Wydziale Inżynierii Lądowej i Środowiska (WILiŚ) Politechniki Gdańskiej. Studia: II stopnia - magisterskie, stacjonarne Kierunek: Budownictwo Semestr: 1 (letni) Presentation of basic hydro and marine civil engineering structures together with basic computational procedures for determining environmental forces acting on a structure (vertical-wall breakwater, rubble mound breakwater, submarine pipelines...
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Hydro and marine civil engineering (2021-2022)
e-Learning CoursesKurs realizowany na Wydziale Inżynierii Lądowej i Środowiska (WILiŚ) Politechniki Gdańskiej. Studia: II stopnia - magisterskie, stacjonarne Kierunek: Budownictwo Semestr: 1 (letni) Presentation of basic hydro and marine civil engineering structures together with basic computational procedures for determining environmental forces acting on a structure (vertical-wall breakwater, rubble mound breakwater, submarine pipelines...
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Thermodynamic Cycle Concepts for High-Efficiency Power Plants. Part B: Prosumer and Distributed Power Industry
PublicationAn analysis was carried out for different thermodynamic cycles of power plants with air turbines. A new modification of a gas turbine cycle with the combustion chamber at the turbine outlet has been described in the paper. A special air by-pass system of the combustor was applied, and in this way, the efficiency of the turbine cycle was increased by a few points. The proposed cycle equipped with an effective heat exchanger could...
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Influence of orientational disorder on the optical absorption properties in hybrid metal‐halide perovskite CH3NH3PbI3. A combined DFT/TD‐DFT and experimental study.
PublicationAn experimental and theoretical investigation is reported to analyze the relation between the structural and absorption properties of CH3NH3PbI3 in the tetragonal phase. More than 3000 geometry optimizations were performed in order to reveal the structural disorder and to identify structures with the lowest energies. The electronic structure calculations provide an averaged band gap of 1.674 eV, which is in excellent agreement...
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Właściwości fizykochemiczne i możliwości zastosowania preparatu biosurfaktantowego wytwarzanego przez Pseudomonas PS-17
PublicationPraca dotyczy właściwości fizykochemicznych nieoczyszczonego biosurfaktantu wytwarzanego przez szczep Pseudomonas PS-17 (biokompleksu ramnolipidowego RL53) oraz możliwości jego zastosowania w rafinacji olejów roślinnych. W części literaturowej przedstawiono zarys wiedzy na temat toksyczności i biodegradowalności biosurfaktantów, a także na temat wybranych właściwości fizykochemicznych tych związków, takich jak zdolność do micelizacji...
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COMBINING FUNCTIONAL AND AESTHETIC ASPECTS OF DAYLIGHTING IN SUSTAINABLE ARCHITECTURE WITH THE USE OF DIGITAL DESIGN METHODS
PublicationThe aesthetics of modern architecture should relate to its origins and goals - the environment, function, sustainability and its users. One of the conditions that meet the criteria is the presence of daylight and the use of its potential. The contemporary digital tools that support the design process allow to controlling the use of difficult and capricious materials, such as daylight. They also combine daylighting aspects with...
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Progress in used tyres management in the european union: a review
PublicationThe dynamic increase in the manufacture of rubber products, particularly those used in the automobile industry, is responsible for a vast amount of wastes, mostly in the form of used tyres, of which more than 17 million tonnes are produced globally each year. The widely differing chemical compositions and the cross-linked structures of rubber in tyres are the prime reason why they are highly resistant to biodegradation, photochemical...
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Friction and Lubrication of Large Tilting-Pad Thrust Bearings
PublicationFluid film bearings have been extensively used in the industry because of their unbeatable durability and extremely low friction coefficient, despite a very low coefficient of friction dissipation of energy being noticeable, especially in large bearings. Lubricating systems of large tilting pad thrust bearings utilized in large, vertical shaft hydrogenerators are presented in this paper. A large amount of heat is generated due...
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Non-linear behaviour of base-isolated building supported on flexible soil under damaging earthquakes
PublicationSeismic isolation is a strategy to reduce damage of structures exposed to devastating earthquake excitations. Isolation systems, applied at the base of buildings, lower the fundamental frequency of the structure below the range of dominant frequencies of the ground motion as well as allow to dissipate more energy during structural vibrations. The effectiveness of the base-isolated buildings in damage reduction has been confirmed...
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Elucidating the impact of enzymatic modifications on the structure, properties, and applications of cellulose, chitosan, starch and their derivatives: a review
PublicationPolysaccharides, as one of the most prominent natural biopolymers, display numerous biological activities and industrial applications. Nevertheless, some polysaccharides lack biological properties or display weak biological activities. Besides, practical usages of polysaccharides still remain challenging because of their poor solubility and inappropriate hydrophilic/hydrophobic balance. Hence, enzymatic or chemical modifications...
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Resonances and Dissociative Electron Attachment in HNCO
PublicationIn a combined experimental and theoretical study, we probe the dissociative electron attachment in isocyanic acid HNCO. The experimental absolute cross section for the NCO− fragment shows a sharp onset and fine structures near the threshold. The autoionizing state responsible for the dissociative attachment is found in both the R-matrix calculation and using analytic continuation in the coupling constant. The involved A' resonance...
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On the production of electricity in Poland using a geothermal binary power plant - A thermodynamic overview - Part I
PublicationPoland has a significant potential of geothermal energy. However, the high-temperature sources that are needed to drive power plants are found in relatively few places. Therefore, the objective of this paper is to consider any location in the northern part of Poland as a possible place to build a binary power plant. A scientific research was confirmed the existence of an elevated temperature gradient in this region. The hot rocks...
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Bacteriophages as potential tools for use in antimicrobial therapy and vaccine development
PublicationThe constantly growing number of people suffering from bacterial, viral, or fungal infections, parasitic diseases, and cancers prompts the search for innovative methods of disease prevention and treatment, especially based on vaccines and targeted therapy. An additional problem is the global threat to humanity resulting from the increasing resistance of bacteria to commonly used antibiotics. Conventional vaccines based on bacteria...
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COMPARISON OF INVESTMENT PERFORMANCE MEASURES USING THE EXAMPLE OF SELECTED STOCK EXCHANGES
PublicationIn the following paper, the main objective is to examine whether the selection of the performance measure influences the evaluation of individual investments and the performance rankings generated on that basis. This study presents the values of 16 performance indicators along with their detailed descriptions. All calculations were made using the R program, and the source code can be found at the end of the article. Nine selected...
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Curing epoxy with ethylenediaminetetraacetic acid (EDTA) surface-functionalized Co Fe3-O4 magnetic nanoparticles
PublicationIn this work, the bulk and surface composition of Fe3O4 supermagnetic nanoparticles were modified for efficient epoxy curing. The bare, ethylenediaminetetraacetic acid (EDTA) capped, and cobalt (Co)-doped EDTA capped Fe3O4 nanoparticles were synthesized electrochemically. The crystalline structure and phase information, surface capping, morphology and magnetization behavior of nanoparticles were studied by X-Ray diffraction (XRD),...
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Anticancer and antimicrobial properties of novel η6-p-cymene ruthenium(ii) complexes containing a N,S-type ligand, their structural and theoretical characterization
PublicationRuthenium(II) complexes are lately of great scientific interest due to their chemotherapeutic potential asanticancer and antimicrobial agents. Here we present the synthesis of new pyrazole carbothioamidederivatives and their four arene–ruthenium complexes. The title compounds were characterized with theapplication of IR, NMR, mass spectrometry, elemental analysis and X-ray diffraction. Additionally, for newcomplexes DFT calculations...
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Technical and Economic Analysis of the Supercritical Combined Gas-Steam Cycle
PublicationCombined cycle power plants are characterized by high efficiency, now exceeding 60%. The record-breaking power plant listed in the Guinness Book of World Records is the Nishi-Nagoya power plant commissioned in March 2018, located in Japan, and reaching the gross efficiency of 63.08%. Research and development centers, energy companies, and scientific institutions are taking various actions to increase this efficiency. Both the gas...
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Dielectric Spectroscopy Studies and Modelling of Piezoelectric Properties of Multiferroic Ceramics
PublicationCompounds and solid solutions of bismuth ferrite (BiFeO3)—barium titanate (BaTiO3) system are of great scientific and engineering interest as multiferroic and potential high-temperature lead-free piezoelectric materials. In the present paper, the results of research on the synthesis and characterisation of 0.67Bi1.02FeO3–0.33BaTiO3 (67BFBT) ceramics in terms of crystal structure and dielectric and piezoelectric properties are reported....