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Wyniki wyszukiwania dla: SEMI-EMPIRICAL ENERGY DISSIPATION MODEL
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublikacjaThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Low-energy positron collisions with water: elastic and rotationally inelastic scattering
PublikacjaDifferential, integral and momentum transfer cross sections for the vibrationally elastic and rotationally inelastic scattering of positrons from water at low collision energy (E ≤ 10 eV) are reported. Several models within the R-matrix method are used to compute the body-fixed T-matrices, while the scattering calculations are performed within the fixed-nuclei approximation corrected with the standard Born-closure formula. These...
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Production of Biogas from Distillation Residue as a Waste Material from the Distillery Industry in Poland
PublikacjaIn this paper, the possibility to obtain an alternative source of energy from methane fermentation, catalysed by biomass, has been discussed in detail. As a main substrate, the distillation residue from the distillery industry was taken in the case of mono-fermentation and its co-fermentation with sewage sludge. The results showed that higher biogas and methane production can be obtained in a mono-fermentation process. Fermentation...
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Experimental tuning of AuAg nanoalloy plasmon resonances assisted by machine learning method
PublikacjaPlasmonic nanostructures based on AuAg nanoalloys were fabricated by thermal annealing of metallic films in an argon atmosphere. The nanoalloys were chosen because they can extend the wavelength range in which plasmon resonance occurs and thus allow the design of plasmonic platforms with the desired parameters. The influence of initial fabrication parameters and experimental conditions on the formation of nanostructures was investigated....
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Przykłady realizacji i interpretacji wyników sondażowych pomiarów terenowych w czynnych systemach wodociągowych
PublikacjaW pracy przedstawiono przebieg realizacji i rezultaty sondażowych pomiarów terenowych w trzech układach dystrybucji wody o zróżnicowanym przewymiarowaniu sieci wodociągowej. Pomiary przeprowadzono w dążeniu do identyfikacji właściwości (cech) strukturalnych i funkcjonalnych układów po wieloletniej ich eksploatacji. Ustalenia te determinują opracowanie programu realizacji pomiarów dla potrzeb tarowania komputerowego modelu przepływu...
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Przykłady realizacji i interpretacji wyników sondażowych pomiarów terenowych w czynnych systemach dystrybucji wody
PublikacjaW pracy przedstawiono przebieg realizacji i rezultaty sondażowych pomiarów terenowych w trzech układach dystrybucji wody o zróżnicowanym przewymiarowaniu sieci wodociągowej. Pomiary przeprowadzono w dążeniu do identyfikacji właściwości (cech) strukturalnych i funkcjonalnych układów po wieloletniej ich eksploatacji. Ustalenia te determinują opracowanie programu realizacji pomiarów dla potrzeb tarowania komputerowego modelu przepływu...
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Dynamiczna aplikacja Internetowa ASP.NET silnika indukcyjnego jako elementu wirtualnego laboratorium maszyn elektrycznych
PublikacjaTematem referatu jest dynamiczna aplikacja internetowa, która umożliwia symulację obwodową silnika indukcyjnego trójfazowego Sg 100 L2 z wykorzystaniem interfejsu przeglądarki WWW. Model matematyczny silnika jest zdefiniowany w tzw. osiach naturalnych i sformułowany na podstawie metody energetycznej Lagrange’a. Do implementacji modelu maszyny w aplikacji internetowej wybrano projekt typu Web Forms, który jest składnikiem środowiska...
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Advanced Supervisory Control System Implemented at Full-Scale WWTP—A Case Study of Optimization and Energy Balance Improvement
PublikacjaIn modern and cost-eective Wastewater Treatment Plants (WWTPs), processes such as aeration, chemical feeds and sludge pumping are usually controlled by an operating system integrated with online sensors. The proper verification of these data-driven measurements and the control of different unit operations at the same time has a strong influence on better understanding and accurately optimizing the biochemical processes at WWTP—especially...
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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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Electron collisions with X(CH3)4 molecules (X = C, Si, Ge)
PublikacjaAbsolute grand-total cross sections (TCSs) for electron scattering from tetramethylmethane [C(CH3)4], tetramethylsilane [Si(CH3)4], and tetramethylgermane [Ge(CH3)4] molecules have been measured at electron-impact energies extending from around 0.5 to 300 eV in the linear electron-transmission experiment. The measured TCS energy dependences show very pronounced broad enhancement, peaking near 5.5 eV for Si(CH3)4 and Ge(CH3)4 molecules...
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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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Design advantages and analysis of a novel five-phase doubly-fed induction generator
PublikacjaPurpose – The purpose of this paper is to provide an analysis of the performance of a new five-phase doubly fed induction generator (DFIG). Design/methodology/approach – This paper presents the results of a research work related to fivephase DFIG framing, including the development of an analytical model, FEM analysis as well as the results of laboratory tests of the prototype. The proposed behavioral level analytical model is based...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublikacjaCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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An updated method identifying collision-prone locations for ships. A case study for oil tankers navigating in the Gulf of Finland
PublikacjaTo ensure the risk level associated with continuously increasing maritime traffic through particularly sensitive sea areas remains at acceptable level, a periodic risk assessment needs to be carried out by the relevant authorities. As a part of such assessment, allowing for proactive countermeasures to mitigate risk, the frequency of accidents is estimated along with the assessment of geographical locations where the accidents...
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Fracture Energy of Bonded Joints with 2D Elastic Adhesive Layer
PublikacjaWhen bonded joint is subjected to mode I fracture loading, the adhesive joints analytical solutions treats the adhesive layer, usually, as not existing or 1D Hooke elastic layer. In the case of 1D elastic layer, represented as Hookes spring element, is acting, only, in direction contrary to the applied load. Basing on the information yielded from sensitive laser profilometry technique, where deflections of bonded part of the joint...
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
PublikacjaThe radiative emission lifetime and associated S1 excited state properties of a BODIPY dye are investigated with TDDFT and EOM-CCSD calculations. The effects of a solvent are described with the polarizable continuum model using the linear response (LR) approach as well as state-specific methods. The Franck–Condon (FC), Herzberg–Teller (HT) and Duschinsky vibronic effects are evaluated for the absorption and emission spectra, and...
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Numerical analysis of high temperature minichannel heat exchanger for recuperative microturbine system
PublikacjaConsidering the development of energy sector, distributed small-scale power generation, e.g., gas micro-CHP, is attracting considerable interest. In such installations, the heat exchanger is one of the key components possessing a significant influence on overall performance. Most studies concentrate on units operating below 900C, which do not fulfil the requirements of gas micro-CHP. Therefore, there remains a challenge to design...
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Impact of Propeller Emergence on Hull, Propeller, Engine, and Fuel Consumption Performance in Regular Head Waves
PublikacjaIn this study, the impact of propeller emergence on the performance of a ship (speed), propeller (thrust, torque, and RPM), a diesel engine (torque and RPM) and fuel consumption are analysed under severe sea conditions. The goal is to describe the variation in the system variables and fuel consumption rather than analysing the motion of the ship or the phenomenon of propeller ventilation in itself. A mathematical model of the...
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Multi-objective optimization of water quality, pumps operation, and storage sizing of water distribution systems
PublikacjaA multi-objective methodology utilizing the Strength Pareto Evolutionary Algorithm (SPEA2) linked to EPANET for trading-off pumping costs, water quality, and tanks sizing of water distribution systems is developed and demonstrated. The model integrates variable speed pumps for modeling the pumps operation, two water quality objectives (one based on chlorine disinfectant concentrations and one on water age), and tanks sizing cost...
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Numerical model for thin liquid film with evaporation and condensation on solid surfaces in systems with conjugated heat transfer
PublikacjaCondensation and evaporation processes from wetted surfaces are of utmost importance in many technological or industrial applications. In many devices such as home-appliances and air conditioning systems just to name a few, condensation and evaporation processes greatly impact their performance and energy efficiency; The physics of these processes is quite complex, involving conjugate heat transfer among solid–liquid film-gaseous...
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Bulk-Surface Modification of Nanoparticles for Developing Highly-Crosslinked Polymer Nanocomposites
PublikacjaSurface modification of nanoparticles with functional molecules has become a routine method to compensate for diffusion-controlled crosslinking of thermoset polymer composites at late stages of crosslinking, while bulk modification has not carefully been discussed. In this work, a highly-crosslinked model polymer nanocomposite based on epoxy and surface-bulk functionalized magnetic nanoparticles (MNPs) was developed. MNPs were...
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A pore-scale thermo–hydro-mechanical model for particulate systems
PublikacjaA pore scale numerical method dedicated to the simulation of heat transfer and associated thermo–hydro-mechanical couplings in granular media is described. The proposed thermo–hydro-mechanical approach builds on an existing hydromechanical model that employs the discrete element method for simulating the mechanical behavior of dense sphere packings and combines it with the finite volume method for simulating pore space fluid flow...
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Removal of lead ions from wastewater using lanthanum sulfide nanoparticle decorated over magnetic graphene oxide
PublikacjaIn this study, the new lanthanum sulfide nanoparticle (La2S3) was synthesized and incorporated onto magnetic graphene oxide (MGO) sheets surface to produce potential adsorbent (MGO@LaS) for efficient removal of lead ions (Pb2+) from wastewater. The synthesized MGO@LaS adsorbent was characterized using Fourier transform infrared spectroscopy, field emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. The...
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Modeling energy consumption of parallel applications
PublikacjaThe paper presents modeling and simulation of energy consumption of two types of parallel applications: geometric Single Program Multiple Data (SPMD) and divide-and-conquer (DAC). Simulation is performed in a new MERPSYS environment. Model of an application uses the Java language with extension representing message exchange between processes working in parallel. Simulation is performed by running threads representing distinct process...
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Crystal structure and electronic structure of CePt2In7
PublikacjaWe report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt–In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of...
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Carboxylation Enhances Fragmentation of Furan upon Resonant Electron Attachment
PublikacjaWe report a dissociative electron attachment study to 2-furoic acid (C5H4O3) isolated in a gas phase, which is a model molecule consisting of a carboxylic group and a furan ring. Dissociation of furan by low energy electrons is accessible only via electronic excited Feshbach resonances at energies of incident electrons above 5 eV. On the other hand, carboxylic acids are well- known to dissociate via attachment of electrons at subexcitation energies....
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On thermal stability of piezo-flexomagnetic microbeams considering different temperature distributions
PublikacjaBy relying on the Euler–Bernoulli beam model and energy variational formula, we indicate critical temperature causes in the buckling of piezo-flexomagnetic microscale beams. The corresponding size-dependent approach is underlying as a second strain gradient theory. Small deformations of elastic solids are assessed, and the mathematical discussion is linear. Regardless of the pyromagnetic effects, the thermal loading of the thermal...
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Dynamics of Chains as a Tool to Study Thermomechanical Properties of Proteins.
PublikacjaPolymer dynamics can be formulated on different levels of detail. One approach eliminates microscopic degrees of freedom and a polymer molecule is represented by a simplified structure—a chain. In the simplest case monomers of ideal chain have fixed length, and their orientation is independent of the orientations and positions of neighbouring monomers. This is reason that two monomers can co-exist at the same place. Ideal chain...
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Quest for the Molecular Basis of Improved Selective Toxicity of All-Trans Isomers of Aromatic Heptaene Macrolide Antifungal Antibiotics
PublikacjaThree aromatic heptaene macrolide antifungal antibiotics, Candicidin D, Partricin A (Gedamycin) and Partricin B (Vacidin) were subjected to controlled cis-trans to all trans photochemical isomerization. The obtained all-trans isomers demonstrated substantially improved in vitro selective toxicity in the Candida albicans cells: human erythrocytes model. This effect was mainly due to the diminished hemotoxicity. The molecular modeling...
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Model based evaluation of plant improvement at a large wastewater treatment plant (WWTP)
PublikacjaIn this work, the effect of the improvement carried out at a large-scale wastewater treatment plant (WWTP) was evaluated, by means of modelling works, with the aim to determine the influence of the modernization over the process performance. After modernization, the energy consumption due to the aeration decreased about a 20% maintaining the effluent quality. In order to double-check the good effluent quality, modelling works were...
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Sensitive Demonstration of the Twin-Core Couplers including Kerr Law Non-Linearity via Beta Derivative Evolution
PublikacjaTo obtain new solitary wave solutions for non-linear directional couplers using optical meta-materials, a new extended direct algebraic technique (EDAT) is used. This model investigates solitary wave propagation inside a fiber. As a result, twin couplers are the subject of this study. Kerr law is the sort of non-linearity addressed there. Because it offers solutions to problems with large tails or infinite fluctuations, the resulting...
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Determinants of Business Growth Aspirations among Polish Students: An Empirical Analysis
PublikacjaThis paper aims to discuss the concept of growth aspirations and growth intentions, as well as to identify factors that influence growth aspirations expressed by students with regard to their future businesses. On the basis of a literature review potential determinants of growth aspirations have been identified and tested empirically using data obtained from 223 students from the Pomeranian region in Poland. The authors...
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Degree of monopoly and market power vs. price flexibility in Polish economy: empirical analysis based on COICOP classification
PublikacjaResearch background: The issue of price flexibility is crucial in the economy both in the aspect of company theory and its macroeconomic consequences. In a number of publications, the sources of variable price flexibility are linked to the market power of enterprises as well as the market structure that has developed in a given branch. It is difficult to indicate empirical studies that would state clearly whether price flexibility...
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CaO-based high temperature CO2 sorbents – Literature review
PublikacjaThe use of CaO-based adsorbents has a high potential to capture CO2 from various systems due to its high reactivity with CO2, high capacity, and low cost of naturally derived CaO. The application of CaO-based sorbents to remove carbon dioxide is based on a reversible reaction between CaO and CO2. However, multiple carbonation/calcination cycles lead to a rapid reduction in the sorption capacity of natural CaO, and therefore efforts...
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Optimizing CO2 Purification in a Negative CO2 Emission Power Plant
PublikacjaIn the pursuit of mitigating CO2 emissions, this study investigates the optimisation of CO2 purification within a Negative CO2 Emission Power Plant using a spray ejector condenser (SEC) coupled with a separator. The approach involves direct-contact condensation of vapour, primarily composed of an inert gas (CO2), facilitated by a subcooled liquid spray. A comprehensive analysis is presented, employing a numerical model to simulate...
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Metody strojenia regulatorów typu PID z wykorzystaniem technologii syntezy regulatorów od stanu
PublikacjaUkłady sterujące typu PID są jednymi z najbardziej popularnych regulatorów wykorzystywanych w układach regulacji. W związku z tym znanych jest szereg metod doboru wartości ich parametrów (nastaw). Obok różnych metod inżynierskich czy analitycznych strojenia tego typu regulatorów, dostępne są również podejścia bazujące na optymalizacji. Wskaźnikiem jakości znajdującym w nich zastosowanie jest np. całka z kwadratu uchybu. W artykule...
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Core loss resistance impact on sensorless speed control of an induction motor using hybrid adaptive sliding mode observer
PublikacjaInduction motors (IMs) experience power losses when a portion of the input power is converted to heat instead of driving the load. The combined effect of copper losses, core losses, and mechanical losses results in IM power losses. Unfortunately, the core losses in the motor, which have a considerable impact on its energy efficiency, are not taken into account by the generally employed dynamic model in the majority of the studies. Due...
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ACTIVATED BIOCHAR AS AN ADSORBENT OF ORGANIC POLLUTANTS FOR WATER AND WASTEWATER TREATMENT
PublikacjaThe use of biomass, especially waste biomass, as an alternative energy source is a very important issue today. Pyrolysis is a process of thermal degradation of raw material and one of its products is biochar. This product is mainly distinguished by its high carbon content, and by improving its quality through activation, it can be more widely used. Activated biocarbon has a strongly developed surface and porous structure, and as...
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Aktualność "Sporu o istnienie świata" Romana Ingardena w świetle współczesnych mu stanowisk filozoficznych
PublikacjaParadoksalnie Ingarden nie jest w stanie wykazać, że świat realny istnieje w pewnym zasadniczym sensie „istnienia”, bo przyjmuje taki sam jak Husserl egologiczny, przeżyciowy model czystej świadomości i sam podążając za Husserlem przyjmuje istnienie dwóch dziedzin przedmiotów indywidualnych: dziedzinę czystej świadomości (rozumianej po husserlowsku jako strumień przeżyć) i dziedzinę świata realnego za punkt wyjścia swoich rozważań....
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Ekonometryczna analiza konsumpcji w Polsce w latach 1995-2018- statyczne modele wydatków konsumpcyjnych w wartościach nominalnych
PublikacjaW artykule przeprowadzono badania makroekonomicznych związków pomiędzy konsumpcją globalną (C) a produktem krajowym brutto (PKB). W części teoretycznej artykułu: • zdefiniowano postacie analityczne przyczynowo-skutkowych makromodeli konsumpcji, • sformułowano interpretację mierników opisujących badane zależności, • sformułowano założenia stochastyczne dla rozważanych makromodeli konsumpcji, W części empirycznej artykułu:...
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Effect of adhesive compliance in the assessment of soft adhesives with the wedge test
PublikacjaWedge tests are usually analysed assuming that the free, unbonded members may be treated as encastré cantilever beams. However, if the adhesive layer is sufficiently flexible (e.g., due to low elastic modulus), then significant strain in the bonded region may occur and lead to modification of the behaviour outside this region. Using in conjunction a sensitive strain gauge method on asymmetric wedge tests and a mathematical analysis...
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Mechatronic design o strongly nonlinear systems on a basis of three wheeled mobile platform
PublikacjaRemarkable grow in demand both of mobile platform operability performance and reduction of project leading time development encourage to apply modern algorithms and reliable engineering tools for the design process. The paper discusses the mechatronic design applied for the surveillance system based on the energy performance index algorithm. The exploited mechatronic techniques i.e. virtual prototyping, Hardware-In-the-Loop Simulation...
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Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions
PublikacjaAlthough osmolytes are known to modulate the folding equilibrium, the molecular mechanism of their effect on thermal denaturation of proteins is still poorly understood. Here, we simulated the thermal denaturation of a small model protein (Trp-cage) in the presence of denaturing (urea) and stabilizing (betaine) osmolytes, using the all-atom replica exchange molecular dynamics simulations. We found that urea destabilizes Trp-cage...
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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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An Automatic Self-Tuning Control System Design for an Inverted Pendulum
PublikacjaA control problem of an inverted pendulum in the presence of parametric uncertainty has been investigated in this paper. In particular, synthesis and implementation of an automatic self-tuning regulator for a real inverted pendulum have been given. The main cores of the control system are a swing-up control method and a stabilisation regulator. The first one is based on the energy of an inverted pendulum, whereas the second one...
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The Influence of Low-Temperature Disintegration on the Co-Fermentation Process of Distillation Residue and Waste-Activated Sludge
Publikacja: Innovative low-temperature disintegration (process temperature 55 ◦C and oxygen concentration 0.2 mg/dm3 ) can be an economically rational technology to intensifying energy production from renewable sources. The proposed process can achieve a degree of disintegration—under optimal conditions—of about 50%, which is excellent when compared with other methods of feed pre-treatment. The low-temperature disintegration of distillation...
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Crystallization kinetics study of dynamically vulcanized PA6/NBR/HNTs nanocomposites by nonisothermal differential scanning calorimetry
PublikacjaInvestigation of crystallization behavior and kinetics of thermoplastic elastomer nanocomposites was the subject of limited works because of complexities associated with semiexperimental modeling of such phenomenon in a system containing components having completely different behavior in the molten state. Nonisothermal crystallization kinetics of dynamically vulcanized PA6/NBR/HNTs thermoplastic elastomer nanocomposites was mathematically...
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A continual model of a damaged medium used for analyzing fatigue life of polycrystalline structural alloys under thermal–mechanical loading
PublikacjaThe main physical laws of thermal–plastic deformation and fatigue damage accumulation processes in polycrystalline structural alloys under various regimes of cyclic thermal–mechanical loading are considered. Within the framework of mechanics of damaged media, a mathematical model is developed that describes thermal–plastic deformation and fatigue damage accumulation processes under low-cycle loading. The model consists of three...
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Physicochemical Properties and Application of Silica-Doped Biochar Composites as Efficient Sorbents of Copper from Tap Water
PublikacjaThis article concerns research on new sorption materials based on silica-doped activated carbon. A two-stage synthesis involved pyrolysis of plant material impregnated in a water glass solution , followed by hydrothermal activation of the pyrolysate in KOH solution. The resulting composite can be used as a sorbent in drinking water filters. The proposed method of synthesis enables the design of materials with a surface area...
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An overview of the strategies for the deammonification process start-up and recovery after accidental operational failures
PublikacjaThe deammonification process has been universally acknowledged as an energy-efficient technology for sewage disposal. In contrast with traditional biological nitrogen removal technology, the deammonification process is able to remove ammonia from wastewater with the simplest nitrogen removal process because of its advantages of lower operating expenses, no organic carbon consumption, lower biomass production, lower carbon dioxide...