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wszystkich: 814
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Wyniki wyszukiwania dla: AB INITIO CALCULATIONS,ASTROCHEMISTRY,POTENTIAL ENERGY SURFACES
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Screening stability, thermochemistry, and chemical kinetics of 3-hydroxybutanoic acid as a bifunctional biodiesel additive
PublikacjaThe thermo-kinetic aspects of 3-hydroxybutyric acid (3-HBA) pyrolysis in the gas phase were investigated using density functional theory (DFT), specifically the M06-2X theoretical level in conjunction with the cc-pVTZ basis set. The obtained data were compared with benchmark CBS-QB3 results. The degradation mechanism was divided into 16 pathways, comprising 6 complex fissions and 10 barrierless reactions. Energy profiles were calculated...
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Photocatalytic degradation and pollutant-oriented structure-activity analysis of carbamazepine, ibuprofen and acetaminophen over faceted TiO2
PublikacjaPhotocatalytic degradation of carbamazepine, ibuprofen, acetaminophen and phenol was studied in the presence of anatase photocatalyst, exposing three different crystal facets in the majority of {0 0 1}, {1 0 0} or {1 0 1}. It was found that octahedral anatase particles exposing {1 0 1} facets allow to achieve the best degradation and mineralization of all persistent organic pollutants. This confirms that the previous findings,...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublikacjaThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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Experimental study on static and dynamic properties of polymer mass
PublikacjaA new method of repairing damaged structures by filling the cracks with a specially prepared polymer mass has been recently proposed. This new and innovative technique, known as the Flexible Joint Method (FJM), is mainly dedicated to masonries and 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...
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A Simple Replica Method as the Way to Obtain a Morphologically and Mechanically Bone-like Iron-Based Biodegradable Material
PublikacjaPorous iron-based scaffolds were prepared by the simple replica method using polyurethane foam as a template and applying the sintering process in a tube furnace. Their surface morphology was characterized using scanning electron microscopy (SEM) and phase homogeneity was confirmed using X-ray diffraction (XRD). Corrosion behavior was determined using immersion and potentiodynamic polarization methods in phosphate buffered saline...
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Local buckling of thin-walled channel member flange made of aluminum alloy
PublikacjaThe paper deals with local stability of the thin-walled compressed flange of channel columns and beams made of aluminum alloy. The aim of paper is to find critical stress of local buckling of the flange member taking into account the web-flange interaction in linear and nonlinear elastic range of the member material. The governing differential equation of the problem is derived with aid of the principle of stationary total potential...
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A dissimilar welded joint of grade 92 steel and AISI 304L steel obtained using IN82 buttering and IN617 fller: relationship of microstructure and mechanical properties
PublikacjaUnfavourable operating conditions of equipment in the energy industry resulting from high-temperature loads determine the need to use special materials and technological solutions, including welding procedures. In this article, buttering using IN82 (ERNiCr-3) consumables was proposed as a method to improve the weldability of grade 92 steel joined by the gas tungsten arc welding (GTAW) process with AISI 304L (IN617 fller). The...
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On nonlinear dilatational strain gradient elasticity
PublikacjaWe call nonlinear dilatational strain gradient elasticity the theory in which the specific class of dilatational second gradient continua is considered: those whose deformation energy depends, in an objective way, on the gradient of placement and on the gradient of the determinant of the gradient of placement. It is an interesting particular case of complete Toupin–Mindlin nonlinear strain gradient elasticity: indeed, in it, the...
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Two-step mechanism of J-domain action in driving Hsp70 function
PublikacjaJ-domain proteins (JDPs), obligatory Hsp70 cochaperones, play critical roles in protein homeostasis. They promote key allosteric transitions that stabilize Hsp70 interaction with substrate polypeptides upon hydrolysis of its bound ATP. Although a recent crystal structure revealed the physical mode of interaction between a J-domain and an Hsp70, the structural and dynamic consequences of J-domain action once bound and how Hsp70s...
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Impact of selected drugs and their binary mixtures on the germination of Sorghum bicolor (sorgo) seeds
PublikacjaThe aim of this study was to assess the toxicological potential of binary drug mixtures and individual drugs under different pH conditions with different inorganic ion additions on the germination of Sorghum bicolor (sorgo) seeds. To assess whether the given drug mixtures were more phytotoxic than the individual compounds, concentration addition (CA) and independent action (IA) approaches were applied to estimate the predicted...
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Mechanochemically synthesized Mn3O4@β-cyclodextrin mediates efficient electron transfer process for peroxymonosulfate activation
PublikacjaThe rational surface engineering of heterogeneous catalysts is of great significance in advanced oxidation processes (AOPs) for eliminating refractory contaminants but remains challenging. In this study, β-cyclodextrin modified Mn3O4 (Mn3O4@β-CD) was prepared through a mechanochemical approach for peroxymonosulfate (PMS) activation, which achieved efficient bisphenol A (BPA) removal via electron transfer process (ETP). The reactive...
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Structure and paramagnetism in weakly correlated Y8Co5
PublikacjaWe report the basic physical properties of monoclinic Y8Co5 determined by means of magnetic susceptibility, electrical resistivity, and specific heat measurements. The crystal structure of Y8Co5 is monoclinic (P21/c) with lattice parameters a = 7.0582(6) Å, b = 7.2894(6) Å, c = 24.2234(19) Å, and β = 102.112(6)° as refined by using synchrotron powder x-ray diffraction data. The compound shows temperature independent paramagnetism...
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Effects of Bromine Doping on the Structural Properties and Band Gap of CH3NH3Pb(I1–xBrx)3 Perovskite
PublikacjaAn experimental and theoretical study is reported to investigate the influence of bromine doping on CH3NH3Pb(I1−xBrx)3 perovskite for Br compositions ranging from x = 0 to x = 0.1, in which the material remains in the tetragonal phase. The experimental band gap is deduced from UV−vis absorption spectroscopy and displays a linear behavior as a function of bromine concentration. Density functional theory calculations are performed...
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Energy efficient indoor localisation for narrowband internet of things
PublikacjaThere are an increasing number of Narrow Band IoT devices being manufactured as the technology behind them develops quickly. The high co-channel interference and signal attenuation was seen in edge Narrow Band IoT devices make it challenging to guarantee the service quality of these devices. To maximize the data rate fairness of Narrow Band IoT devices, a multi-dimensional indoor localization model is devised, consisting of...
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Closing the loop: Upcycling secondary waste materials into nanoarchitectured carbon composites for the electrochemical degradation of pharmaceuticals
PublikacjaIn 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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Biowaste chicken eggshell powder as a potential cure modifier for epoxy/anhydride systems: competitiveness with terpolymer-modified calcium carbonate at low loading levels
PublikacjaBiowaste 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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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
PublikacjaDespite 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
PublikacjaDespite 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
PublikacjaEnergy 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
PublikacjaThe 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
PublikacjaRecently, 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
PublikacjaWodór 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
PublikacjaIn 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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Formation of carbon monoxide by radiative association: a quantum dynamical study
PublikacjaRate 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
PublikacjaHydrogen 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
PublikacjaHydrotechnical 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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An experimental study on polymer mass
PublikacjaA 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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Design of residential buildings in architecture education
PublikacjaThis 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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Diamond-Phase (Sp3-C) Rich Boron-Doped Carbon Nanowalls (Sp2-C): A Physico-Chemical And Electrochemical Properties
PublikacjaThe 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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On the plastic buckling of curved carbon nanotubes
PublikacjaThis 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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ECU calibration for gaseous dual fuel supply system in compression ignition engines
PublikacjaThe 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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Electron-scattering cross sections for selected alkyne molecules: Measurements and calculations
PublikacjaWe 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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Nondestructive methods complemented by FEM calculations in diagnostics of cracks in bridge approach pavement
PublikacjaNondestructive 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
PublikacjaAnalysis 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
PublikacjaThe 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
PublikacjaIn 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
PublikacjaWater 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
PublikacjaOrganic 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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Torsional elasticity and energetics of F1-ATPase
PublikacjaFoF1-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
PublikacjaA 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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A review on computer‐aided chemogenomics and drug repositioning for rational COVID ‐19 drug discovery
PublikacjaApplication 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)
PublikacjaPurpose: 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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Hybrid systems using hydrodynamic cavitation/ultrasound/Fenton processes for effective treatment of wastewater
PublikacjaThe 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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Manufacturing and Recycling Impact on Environmental Life Cycle Assessment of Innovative Wind Power Plant Part 1/2
PublikacjaWind 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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Evaluating the effect of different operational strategies on the carbon footprint of wastewater treatment plants – case studies from northern Poland
PublikacjaNowadays, 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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Thermodynamic Cycle Concepts for High-Efficiency Power Plants. Part B: Prosumer and Distributed Power Industry
PublikacjaAn 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.
PublikacjaAn 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
PublikacjaPraca 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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Resonances and Dissociative Electron Attachment in HNCO
PublikacjaIn 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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Progress in used tyres management in the european union: a review
PublikacjaThe 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...