Search results for: Molecular docking and simulation study
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Numerical crash analysis of the cable barrier
PublicationSafety barriers are used to increase road safety. Their basic task is to prevent the errant vehicle from getting off the road in places which are potentially dangerous for vehicle passengers. Barriers, which are used on European roads, must fulfill the requirements of EN 1317 standards by passing appropriate crash tests. Because of their high cost, numerical simulations are increasingly used to evaluate the properties of safety...
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Dynamic model of nuclear power plant turbine
PublicationThe paper presents the dynamic multivariable model of Nuclear Power Plant steam turbine. Nature of the processes occurring in a steam turbine causes a task of modeling it very difficult, especially when this model is intended to be used for on-line optimal process control (model based) over wide range of operating conditions caused by changing power demand. Particular property of developed model is that it enables calculations...
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Nonlinear numerical simulation of earthquake-induced pounding between timber frame buildings
PublicationEarthquakes may induce serious dynamic loads acting on buildings, which can lead to damage or even destruction of the whole structure. In densely populated areas, it is quite common that buildings are located very close one to another which can result in pounding between them during ground motions. Due to the environmental awareness, multi-story timber frame buildings are gaining popularity and therefore there is a need to investigate...
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Parametric Study on a Performance of a Small Counter-Rotating Wind Turbine
PublicationA small Counter-Rotating Wind Turbine (CRWT) has been proposed and its performancehas been investigated numerically. Results of a parametric study have been presented in this paper.As parameters, the axial distance between rotors and a tip speed ratio of each rotor have been selected.Performance parameters have been compared with reference to a Single Rotor Wind Turbine (SRWT).Simulations were carried out with Computational Fluids...
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Modelling and analysis of a synchronous generator in more electric aircraft power system using Synopsys/Saber simulator = Modelowanie i analiza generatora synchronicznego w systemie elektroenergetycznym nowoczesnego samolotu. Zastosowanie symulatora Synopsys/Saber
PublicationStreszczenie angielskie: A model for studying synchronous machine (SM) dynamic behaviour in more electric aircraft (MEA) power system is developed and implemented in the Synopys/Saber simulation environment. The modelling language MAST has been used to elaborate the SM model. The elaborated model exhibit a network with the same number of external terminals/ports as the real SM, and represents its behaviour in terms of the electrical...
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Reduced-Cost Microwave Design Closure by Multi-Resolution EM Simulations and Knowledge-Based Model Management
PublicationParameter adjustment through numerical optimization has become a commonplace of contemporary microwave engineering. Although circuit theory methods are ubiquitous in the development of microwave components, the initial designs obtained with such tools have to be further tuned to improve the system performance. This is particularly pertinent to miniaturized structures, where the cross-coupling effects cannot be adequately accounted...
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Justifying the prolongation of the service life of the bearing structure of a tank car when using Y25 bogies
PublicationThis paper substantiates the use of Y25 bogies under tank cars in order to prolong their service life. The reported study has been carried out for a tank car with rated parameters, as well as the actual ones, registered during full-scale research. Mathematical modeling was performed to determine the basic indicators of the tank car dynamics. The differential equations of motion were solved by a Runge-Kutta method using the Mathcad...
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Trees as a solar control measure for southern-oriented street frontages. Analysis of a selected street model for a humid continental climate
PublicationThe present study is aimed at the analysis of possibilities for shading southern frontage of street oriented along the E-W axis by the single row of trees, parallel to the southern elevations. The effectiveness of solar control shading was tested depending on the geometric relationships between trees and buildings. Numerical simulation analyses were conducted in Rhinoceros® program for the street located in humid continental climate...
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Fast EM-Driven Nature-Inspired Optimization of Antenna Input Characteristics Using Response Features and Variable-Resolution Simulation Models
PublicationUtilization of optimization technique is a must in the design of contemporary antenna systems. Often, global search methods are necessary, which are associated with high computational costs when conducted at the level of full-wave electromagnetic (EM) models. In this study, we introduce an innovative method for globally optimizing reflection responses of multi-band antennas. Our approach uses surrogates constructed based on response...
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Influence of Storage Time and Temperature on the Toxicity, Endocrine Potential, and Migration of Epoxy Resin Precursors in Extracts of Food Packaging Materials
PublicationThe aim of the present study was to establish a standard methodology for the extraction of epoxy resin precursors from several types of food packages (cans, multi-layered composite material, and cups) with selected simulation media (distilled water, 5% ethanol, 3% dimethyl sulfoxide, 5% acetic acid, artificial saliva) at different extraction times and temperatures (factors). Biological analyses were conducted to determine the acute...
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Computationally-efficient design optimisation of antennas by accelerated gradient search with sensitivity and design change monitoring
PublicationElectromagnetic (EM) simulation tools are of primary importance in the design of contemporary antennas. The necessity of accurate performance evaluation of complex structures is a reason why the final tuning of antenna dimensions, aimed at improvement of electrical and field characteristics, needs to be based on EM analysis. Design automation is highly desirable and can be achieved by coupling EM solvers with numerical optimisation...
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Domain segmentation for low-cost surrogate-assisted multi-objective design optimisation of antennas
PublicationAbstract: Information regarding the best possible design trade-offs of an antenna structure can be obtained through multiobjective optimisation (MO). Unfortunately, MO is extremely challenging if full-wave electromagnetic (EM) simulation models are used for performance evaluation. Yet, for the majority of contemporary antennas, EM analysis is the only tool that ensures reliability. This study introduces a procedure for accelerated...
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Mechanical simulation of artificial gravity in torus-shaped and cylindrical spacecraft
PublicationLarge deformations and stress analyses in two types of space structures that are intended for people to live in space have been studied in this research. The structure under analysis is assumed to rotate around the central axis to create artificial gravitational acceleration equal to the gravity on the Earth's surface. The analysis is fully dynamic, which is formulated based on the energy method by using the first-order shear deformation...
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Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions
PublicationBackground. Dapsone (DAP) is an anti-inflammatory and antimicrobial active pharmaceutical ingredient used to treat, e.g., AIDS-related diseases. However, low solubility is a feature hampering its efficient use. Objectives. First, deep eutectic solvents...
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Evaluation of possibilities of genotyping of Candida glabrata clinical isolates with RAPD-PCR method and microsatellite analysis
PublicationThe aim of the study was to compare the discriminatory power of RAPD-PCR method using RSD10 primer and microsatellite (GACA)4 analysis for genotyping clinical isolates of C. glabrata. Isolates were received from patients of two Polish hospitals: Children's Memorial Health Institute in Warsaw (n=17) and Medical University of Gdansk (n=37). Species identification was confirmed by two phenotypic methods: growth on chromagar plates...
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Seasonal variability and morphological structure of bacteria in the Admiralty Bay (King George Island, Antarctic).
PublicationIntroduction: The aim of investigations was to state whether melting glaciers cause mass mortality of the sea stenohalyne organisms, what in consequence can lead to an increase of accumulation and growth of psychrophilic bacteria. It may be also that fresh melting water is unfavourable to the sea bacteria and front glacier's regions are not the areas of their intensive development. Methods: Field investigations were done in Admiralty...
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Correlation between the number of Pro-Ala repeats in the EmrA homologue of Acinetobacter baumannii and resistance to netilmicin, tobramycin, imipenem and ceftazidime
PublicationAcinetobacter baumannii coccobacilli are dangerous to patients in intensive care units because of their multidrug resistance to antibiotics, developed mainly in the past decade. This study aimed to examine whether there is a significant correlation between the number of Pro-Ala repeats in the CAP01997 protein, the EmrA homologue of A. baumannii, and resistance to antibiotics. A total of 79 multidrug-resistant A. baumannii strains...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublicationOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Nanofiltration-Assisted Concentration Processes of Phenolic Fractions and Carotenoids from Natural Food Matrices
PublicationIn new food formulations, carotenoids and phenolic compounds are likely to be the most sought after food ingredients according to their bioactivity, nutraceutical, nutritional value, and compatibility properties once incorporated into food formulations. Such solutes are naturally present in many plant-based sources, and some portions are directly consumed when enriching food products and formulations; however, some portions, which...
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Engineering boron and nitrogen codoped carbon nanoarchitectures to tailor molecularly imprinted polymers for PFOS determination
PublicationPer- and polyfluoroalkyl substances (PFAS) have gained significant attention as emerging contaminants due to their persistence, abundance, and adverse health effects. Consequently, the urgent need for ubiquitous and effective sensors capable of detecting and quantifying PFAS in complex environmental samples has become a priority. In this study, we present the development of an ultrasensitive molecularly imprinted polymer (MIP)...
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Bortezomib induces methylation changes in neuroblastoma cells that appear to play a significant role in resistance development to this compound
PublicationThe anticancer activity of bortezomib (BTZ) has been increasingly studied in a number of indications and promising results for the use of this treatment have been shown in neuroblastoma. As BTZ treatment is usually administered in cycles, the development of resistance and side effects in patients undergoing therapy with BTZ remains a major challenge for the clinical usage of this compound. Common resistance development also means...
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Mechanisms of azole resistance among clinical isolates of Candida glabrata in Poland
PublicationCandida glabrata is currently ranked as the second most frequently isolated aetiological agent of human fungal infections, next only to Candida albicans. In comparison with C. albicans, C. glabrata shows lower susceptibility to azoles, the most common agents used in treatment of fungal infections. Interestingly, the mechanisms of resistance to azole agents in C. albicans have been much better investigated than those in C. glabrata....
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The dispersive micro-solid phase extraction method for MS-based lipidomics of human breast milk*
PublicationA simple and rapid microextraction method ensuring high lipidome coverage was developed for liquid chromatography mass spectrometry (LC-MS)-based lipidomics of human breast milk. The dispersive microsolid phase extraction (D-µ-SPE) technique, coupled with the design of experiment (DoE) method, enabled the study of the influence of several conditions (desorption solvent, stationary phase ratio, and sorption and desorption time)...
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Microbial diversity of inflamed and noninflamed gut biopsy tissues in inflammatory bowel disease.
PublicationBACKGROUND: Inflammatory bowel disease (IBD) is a chronic gastrointestinal condition without any known cause or cure. An imbalance in normal gut biota has been identified as an important factor in the inflammatory process. METHODS: Fifty-eight biopsies from Crohn's disease (CD, n = 10), ulcerative colitis (UC, n = 15), and healthy controls (n = 16) were taken from a population-based case-control study. Automated ribosomal intergenic...
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Improving the energy balance in wastewater treatment plants by optimization of aeration control and application of new technologies
PublicationThe methods to improve the energy balance of a wastewater treatment plant (WWTP) by optimization of aeration process control and application of innovative nitrogen removal technologies were overviewed in the study. The control of aeration based on the ABAC (Ammonia-Based Aeration Control) system allows not only for significant savings in electricity consumption, but it can also increase the efficiency of the denitrification process....
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Numerical analysis of lumbar spine injury during road safety barrier collision
PublicationPurpose: Enhancing road safety is a critical goal worldwide, necessitating the development of clear standards for road safety systems. This study focuses on lumbar spine (L-spine) compression injuries during collisions with concrete road safety barriers (RSBs). It aims to analyze internal forces during impact to understand L-spine injury biomechanics in such accidents. Methods: The research included a literature review, analyzing...
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Combining Computational Fluid Dynamics with a Biokinetic Model for Predicting Ammonia and Phosphate Behavior in Aeration Tanks
PublicationThe aim of this study was to use computational fluid dynamics for predicting the behavior of reactive pollutants (ammonia and phosphate) in the aerobic zone of the bioreactor located at the Wschod wastewater treatment plant in Gdansk, Poland. The one-dimensional advection-dispersion equation was combined with simple biokinetic models incorporating the Monod-type expressions as source terms for the two pollutants. The problem was...
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Modified linear viscoelastic model of earthquake-induced structural pounding
PublicationIn recent times, earthquake-induced structural pounding has been intensively studied through the use of different impact force models. The numerical results obtained from the previous studies indicate that the linear viscoelastic model is relatively simple and accurate in modeling pounding-involved behavior of structures during earthquakes. The only shortcoming of the model is a negative value of the pounding force occurring just...
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The Positioning Accuracy of BAUV Using Fusion of Data from USBL System and Movement Parameters Measurements
PublicationThe article presents a study of the accuracy of estimating the position coordinates of BAUV (Biomimetic Autonomous Underwater Vehicle) by the extended Kalman filter (EKF) method. The fusion of movement parameters measurements and position coordinates fixes was applied. The movement parameters measurements are carried out by on-board navigation devices, while the position coordinates fixes are done by the USBL (Ultra Short Base...
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Modeling nitrous oxide production by a denitrifying-enhancedbiologically phosphorus removing (EBPR) activated sludge in thepresence of different carbon sources and electron acceptors
PublicationIn this study, the IWA Activated Sludge Model No. 2d (ASM2d) was expanded to identify the most important mechanisms leading to the anoxic nitrous oxide (N2O) production in the combined nitrogen (N) and phosphorus (P) removal activated sludge systems. The new model adopted a three-stage denitrification concept and was evaluated against the measured data from one/two-phase batch experiments carried out with activated sludge withdrawn...
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Impact of steel grade on a ship colliding with an offshore wind turbine monopile supporting structure
PublicationOffshore wind power is experiencing rapid development around the world. The number of installations and their size is growing. Thousands of monopile support structures with diameters of 10 m and weights of 2000 tons will be installed in the coming years. Offshore wind power installations, often located close to the shore and shipping routes, pose a new challenge to ship safety. The study analyses the damages from an accidental...
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Chicken feather keratin as a source of bioactive peptides useful in prevention of metabolic disorders – in silico and in vitro hydrolysis
PublicationProtein derived bioactive peptides not only serve as nutrients but can also exert drug-like activity, e.g. antidiabetic, antihypertensive, or antimicrobial, to name a few. Most biopeptides have beneficial effects on health that make them attractive for nutraceutical applications. The majority of bioactive peptides have been obtained from food proteins, but protein-rich by-products generated by agriculture...
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Przygotowanie, realizacja i ocena pomiarów terenowych do identyfikacji oporności hydraulicznej sieci wodociągowej
PublicationW procesie tworzenia komputerowego modelu przepływów (KMP) jednym z wiodących zadań jest przygotowanie i realizacja pomiarów terenowych w celu identyfikacji oporności hydraulicznej czynnej sieci wodociągowej. Motywacją autora do przedstawienia zasad postępowania w tym zakresie jest narastająca niefrasobliwość twórców KMP, którzy w nieuprawniony sposób używają paramodeli do rozwiązywania problemów inżynierskich. W pracy zdefiniowano...
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Remote Stateful Autoconfiguration for Mobile IPv6 Nodes with Server Side Duplicate Address Detection
PublicationDuring interdomain handover, IPv6 node requires new address at its new location. Once the L2 handover procedure is completed, mobile node (MN) starts its IPv6 configuration, using stateless (router advertisements) or stateful (DHCPv6 communication) mode. Once the address is obtained, its uniqueness has to be verified, using Duplicate Address Detection (DAD) procedure. Depending on the interface type, this procedure may easily take...
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Modeling of lapping plate wear and conditioning in single-sided lapping
PublicationIn order to achieve higher quality on worked surfaces with lower roughness, very high accuracy of shape and dimensions it is crucial to improve conventional finishing technologies and to develop new working principles. Single-sided lapping is one of the most effective planarization technologies and it is determined by a number of factors and boundary conditions. The most significant influence over a dimensional and profile accuracy,...
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THE 3D MODEL OF WATER SUPPLY NETWORK WITH APPLICATION OF THE ELEVATION DATA
Publication3D visualization is a key element of research and analysis and as the source used by experts in various fields e.g.: experts from water and sewage systems. The aim of this study was to visualize in three-dimensional space model of water supply network with relief. The path of technological development of GESUT data (Geodezyjna Ewidencja Sieci Uzbrojenia Terenu – geodetic records of public utilities) for water supply and measurement...
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Lateral forces determine dimensional accuracy of the narrow‑kerf sawing of wood
PublicationThe shrinking global forest area limits the supply of industrially usable raw resources. This, in combination with the ever‑increasing consumption of timber due to population growth can lead to the lack of a positive balance between the annual volumetric growth and consumption of wood. An important innovation toward increasing environmental and economic sustainability of timber production is to reduce the volume of wood residues...
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Investigation on polypropylene friction stir joint: effects of tool tilt angle on heat flux, material flow and defect formation
PublicationTool tilt angle (TTA) is a critical factor that can control material flow in polymeric materials' friction stir joining (FSJ). This study selected a TTA range between 0° to 4° for FSJ of polypropylene (PP) polymer sheet. A modified computational fluid dynamic (CFD) technique was implemented to gain a deep understanding of the effects of TTA during FSJ of PP. The PP joint's internal flow, defect formation, heat generation, and tensile...
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Deterministic versus stochastic modelling of unsaturated flow in a sandy field soil based on dual tracer breakthrough data
PublicationThe 216 km2 Neuenhagen Millcreeck catchment can be characterized as a drought sensitive landscape in NE Germany. It is therefore a fundamental human interest to understand how water that fell as precipitation moves through the unsaturated soils and recharges groundwater. Additionally, a better knowledge of nutrient transport from soil to groundwater is important also, especially in landscapes with light sandy soils. For a better...
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Application of discrete wavelet transform in seismic nonlinear analysis of soil–structure interaction problems
PublicationSimulation of soil-structure interaction (SSI) effects is a time-consuming and costly process. However, ignoring the influence of SSI on structural response may lead to inaccurate results, especially in the case of seismic nonlinear analysis. In this paper, wavelet transform methodology has been utilized for investigation of the seismic response of soil-structure systems. For this purpose, different storey outrigger braced buildings...
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Incorporation of the complete ammonia oxidation (comammox) process for modeling nitrification in suspended growth wastewater treatment systems
PublicationThe newly discovered process complete ammonia oxidation (comammox) has changed the traditional under-standing of nitrification. In this study, three possible concepts of comammox were developed and incorporated as part of an extended two-step nitrification model. For model calibration and validation, two series of long-term biomass washout experiments were carried out at 12 ◦C and 20 ◦C in a laboratory sequencing batch reactor....
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A Single-Carrier-Based Pulse-Width Modulation Template for Cascaded H-Bridge Multilevel Inverters
PublicationMultiplicity of the triangular carrier signals is a criterion for the extension of sinusoidal pulsewidth modulation, SPWM, to a number of output voltage levels per phase-leg in cascaded H-bridge (CHB) multilevel inverter (MLI). Considering medium and high voltage applications where appreciable number of output voltage levels from CHB MLI is needed, commensurate high number of carrier signals in either classical level- or phase-shifted...
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Numerical simulation of temperature distribution of heat flow on reservoir tanks connected in a series
PublicationThe flow of temperature distribution through a medium in thermodynamic studies plays an important role in understanding physical phenomena in chemical science and petroleum engineering, while temperature distribution indicates the degree of reaction that must be undergone to obtain the final product. Therefore, this paper aims to present and apply the exponential matrix algorithm (EMA), differential transformation algorithm (DTA),...
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Modeling nutrient removal and energy consumption in an advanced activated sludge system under uncertainty
PublicationActivated sludge models are widely used to simulate, optimize and control performance of wastewater treatment plants (WWTP). For simulation of nutrient removal and energy consumption, kinetic parameters would need to be estimated, which requires an extensive measurement campaign. In this study, a novel methodology is proposed for modeling the performance and energy consumption of a biological nutrient removal activated sludge system...
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Advanced Supervisory Control System Implemented at Full-Scale WWTP—A Case Study of Optimization and Energy Balance Improvement
PublicationIn 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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Mixed integer nonlinear optimization of biological processes in wastewater sequencing batch reactor
PublicationWastewater treatment plays a key role for humanity. The waste entering lakes, rivers, and seas deteriorates daily quality of life. Therefore, it is very important to improve the efficiency of wastewater treatment. From a control point of view, a biological wastewater treatment plant is a complex, non-linear, multidimensional, hybrid control system. The paper presents the design of the optimizing hierarchical control system applied...
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Innovative Research Into Road Restraint Systems
PublicationKey to understanding the needs and building road infrastructure management tools to prevent and mitigate run-off-road accidents is to identify hazards and their sources which are a result of wrong design, construction, installation and maintenance of road restraint systems [1]. Building such tools requires advanced studies with field tests, simulations and models to demonstrate the effects of selected parameters on road user safety...
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Ultra-Wideband Vivaldi Antenna with an Integrated Noise-Rejecting Parasitic Notch Filter for Online Partial Discharge Detection
PublicationPower transformers and gas-insulated switchgear (GIS) play crucial roles in electrical power grids. However, they may suffer from degradation of insulation material due to wear and tear, leading to their imminent failure. Partial discharges (PDs) are an initial sign of insulation materials degradation which emit signals spanning various physical domains, including electromagnetic. PDs are temporally narrow, high-frequency, stochastic...
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A method for the production of D-tagatose using a recombinant Pichia pastoris strain secreting beta-D-galactosidase from Arthrobacter chlorophenolicus and a recombinant L-arabinose isomerase from Arthrobacter sp. 22c
PublicationD-Tagatose is a natural monosaccharide which can be used as a low-calorie sugar substitute in food, beverages and pharmaceutical products. It is also currently being tested as an anti-diabetic and obesity control drug. D-Tagatose is a rare sugar, but it can be manufactured by the chemical or enzymatic isomerization of D-galactose obtained by a beta-D-galactosidase-catalyzed hydrolysis of milk sugar lactose and the separation of...
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Application of COSMO-RS-DARE as a Tool for Testing Consistency of Solubility Data: Case of Coumarin in Neat Alcohols
PublicationCoumarin is a naturally occurring lactone-type benzopyrone with various applications in the pharmaceutical, food, perfume, and cosmetics industries. This hydrophobic compound is poorly soluble in water but dissolves well in protic organic solvents such as alcohols. Despite the extensive use of coumarin, there are only a few reports documenting its solubility in organic solvents, and some reported data are incongruent, which...