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Search results for: density functional calculations
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Synthesis of highly crystalline photocatalysts based on TiO2 and ZnO for the degradation of organic impurities under visible-light irradiation
PublicationA TiO2–ZnO binary oxide system (with molar ratio TiO2:ZnO = 8:2) was synthesized by a hydrothermal method, assisted by calcination at temperatures of 500, 600 and 700 °C, using zinc citrate as the precursor of ZnO. The morphology (SEM, TEM), crystalline structure (XRD, Raman spectroscopy), diffuse reflectance spectra (DRS), chemical surface composition (EDXRF), porous structure parameters (low-temperature N2 sorption) and characteristic...
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Comparative Analysis of the Coffee and Cocoa Industry By-Products on the Performance of Polyethylene-Based Composites
PublicationThe application of plant-based by-products from the food industry as minimally processed functional fillers for polymeric composites is an increasingly popular trend among researchers and manufacturers. While minimizing the preprocessing of lignocellulosic fillers leads to an increase in the sustainability of the overall composite and a decrease of the carbon footprint, filler modification is usually indispensable to obtaining...
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Ergonomic Aspects of Transport of Patient through the Operating Theatre
PublicationOne of the most crucial decisions to be made while designing and re-modernizing an operating theatre is selecting a method of transporting the patient through the hospital’s spatial arrangement. This decision, while irrelevant at first thought, implies numerous project and functional consequences. Designing an operating theatre within a hospital is related to numerous specialist requirements with an aim of minimizing the risk of...
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Two highly thermostable paralogous single-stranded DNA-binding proteins from Thermoanaerobacter tengcongensis
PublicationThe thermophilic bacterium Thermoanaerobacter tengcongensis has two single-stranded DNA-binding (SSB) proteins, designated TteSSB2 and TteSSB3. In a SSB complementation assay in Escherichia coli, only TteSSB3 took over the in vivo function of EcoSSB. We have cloned the ssb genes obtained by PCR and have developed E. coli overexpression systems. The TteSSB2 and TteSSB3 consist of 153 and 150 amino acids with a calculated molecular...
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Technological innovation and cost-benefit analysis of safety-related solutions
PublicationW rozdziale przedstawia się aktualne zagadnienia dotyczące innowacji technologicznych oraz analizę kosztów i efektów rozwiązań związanych z bezpieczeństwem na przykładzie systemów elektrycznych, elektronicznych i programowalnych elektronicznych (E/E/PE), pełniących funkcje monitorowania, sterowania i zabezpieczeń w instalacjach podwyższonego ryzyka. Podkreśla się znaczenie kryteriów związanych z bezpieczeństwem, takich jak tolerowalność...
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Structural and Transportation Properties of Strontium Titanate Composites with Ion Conductive Oxides
PublicationThis paper has been written based on the author’s doctoral dissertation “Structural and transportation properties of strontium and titanate composites with ion conductive oxides”, prepared under the supervision of Prof. Dr. Hab. Eng. Bogusław Kusz at the Department of Solid State Physics of Gdańsk University of Technology. It reports the idea of the thesis and conclusions from the study. Niobium doped strontium titanate (Sr(Ti,Nb)O3)...
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Juices from non-typical edible fruits as health-promoting acidity regulators for food industry
PublicationThe study verifies the possibility of application of juices from selected fruits characterized by the high antioxidant potential as natural acidity regulators with improved nutritional properties. The tested non-typical fruits included mirabelle plum, sea buckthorn and blue-berried honeysuckle. Beetroot juice whose pH is about 6.0 served as a model food product. Potentiometric titration was used to compare the efficacy of tested...
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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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Identification and properties of the psychrophilic bacterium Desulfolatea psychrophila single-stranded DNA binding proteins
PublicationTo study the biochemical properties of SSB from Desulfolatea psychrophila (DpsSSB), we have cloned the ssb genes obtained by PCR and have developed Escherichia coli overexpression systems. The gene consists of an open reading frame of 426 nucleotides encoding SSB protein of 142 amino acids with a calculated molecular mass of 15.6 kDa and it is the smallest known bacterial SSB protein indentified to date. The amino-acid sequence...
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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublicationBacteriochlorophylls (BChls) c, d, and e are the main light-harvesting pigments of green photosynthetic bacteria that self-assemble into nanostructures within the chlorosomes forming the most efficient antennas of photosynthetic organisms. All previous models of the chlorosomal antennae, which are quite controversially discussed because no single crystals could be grown so far from these organelles, involve a strong hydrogen-bonding...
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Diagnostic system of wheeled tractors detecting four defect's categories
PublicationIn a classical approach to damage diagnosis, the technical condition of an analyzed machine is identified based on the measured symptoms, such as performance, thermal state or vibration parameters. In wheeled tractor the fundamental importance has monitoring and diagnostics during exploitation concerning technical inspection and fault element localizations. The main functions of a diagnostic system are: monitoring tractor components...
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Novel Biomass-Based Polymers: Synthesis, Characterization, and Application
PublicationA wide range of polymers were prepared from biomass-derivatives, using different polymerization mechanisms. Well-defined, fully hydroxy-functional polyesters based on aliphatic diols were synthesized, using either conventional metal-based catalysts or the organic superbase 1,5,7-triazabicyclododecene (TBD). Unsaturated polyesters were also made, offering additional functionality to these biobased resins. Metal-catalyzed or enzymatic...
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In Search of Naval Beauty. Historical Study of Ship Architecture
PublicationDesigning ships is no mean achievement. In the old days, constructors focused on making their ships visually appealing, while paying scant regard to the living conditions of the crew. Such an approach reflected the state of the art in ship building at the time as well as the social order prevalent in those days. A breakthrough came no earlier than at the turn of the 19th / 20th centuries. The industrial revolution brought along...
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The Multiplatform Environment for Simulation and Features Estimation of Mixed-Signal Devices
PublicationThe use of simulation laboratories is gaining popularity in thedomains of engineering programs. However, the experience in teaching showsthat the simulation itself is not very effective in didactic processes. Teachingprocesses in thefield of specialist subjects, designed for students of technicaluniversities, should be based on direct operations performed by the student onreal devices. At the same time, at the later stages of didactic...
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Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublicationTelomeres are complex nucleoprotein assemblies that play a vital role in the maintenance of functional ends of linear chromosomes. Telomeric DNA, composed of tandem repeats of the 5'-TTAGGG-3' motif, solves the so-called end replication problem: as chromosomes shorten with each cell division, no information is lost, and the telomere can be re-extended. In the cell, many protein factors regulate telomere length, nuclear positioning...
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Fracture Surface Behavior of 34CrNiMo6 High-Strength Steel Bars with Blind Holes under Bending-Torsion Fatigue
PublicationThe present study evaluates the fracture surface response of fatigued 34CrNiMo6 steel bars with transverse blind holes subjected to bending with torsion loading. The analysis of the geometric product specification was performed by means of height parameters Sx, functional volume parameters Vx, and fractal dimension Df. Surface topography measurements were carried out using an optical profilometer with focus variation technology....
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Bioactivities of Phenolic Compounds from Kiwifruit and Persimmon
PublicationFruit used in the common human diet in general, and kiwifruit and persimmon particularly, displays health properties in the prevention of heart disease. This study describes a combination of bioactivity, multivariate data analyses and fluorescence measurements for the differentiating of kiwifruit and persimmon, their quenching and antioxidant properties. The metabolic differences are shown, as well in the results of bioactivities...
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Comparative Analysis of the Cofee and Cocoa Industry By‑Products on the Performance of Polyethylene‑Based Composites
PublicationThe application of plant-based by-products from the food industry as minimally processed functional fillers for polymeric composites is an increasingly popular trend among researchers and manufacturers. While minimizing the preprocessing of lignocellulosic fillers leads to an increase in the sustainability of the overall composite and a decrease of the carbon footprint, filler modification is usually indispensable to obtaining...
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Contemporary bottom-up tools for public spaces activation. Współczesne oddolne narzędzia aktywizacji przestrzeni publicznych
PublicationThis article attempts to figure out the current understanding of public spaces and the contemporary tools for bottom-up activation of public spaces to make them more friendly and functional. The paper investigates contemporary public spaces' challenges and what tools can be used to improve them. In this research, the main issue will be the question: what kind of tools and actions can be offered to maintain the quality of public...
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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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Fatty acyl benzamido antibacterials based on inhibition of DnaK-catalyzed protein folding
PublicationWe have reported that the hsp70 chaperone DnaK from Escherichia coli might assist protein folding by catalyzing the cis/trans isomerization of secondary amide peptide bonds in unfolded or partially folded proteins. In this study a series of fatty acylated benzamido inhibitors of the cis/trans isomerase activity of DnaK was developed and tested for antibacterial effects in E. coli MC4100 cells. Nα-[Tetradecanoyl-(4-aminomethylbenzoyl)]-l-asparagine...
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Moisture Influence on Compressive Strength of Calcium Silicate Masonry Units–Experimental Assessment and Normative Calculations
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data.
PublicationW pracy przedstawiono analizę konstrukcji łożyska wzdłużnego turbiny wodnej. Łożysko zostało skonstruowane około 50 lat temu, a jego konstrukcja przewiduje kompensację termicznych odkształceń klocków. W analizie uwzględniono odkształcenia łożyska i wymianę ciepła w filmie smarowym i klockach łożyskowych. Poza obecną konstrukcją łożyska przeprowadzono również studium wpływu podstawowych parametrów konstrukcyjnych: grubości klocka...
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Comparative DEM calculations of fracture process in concrete considering real angular and artificial spherical aggregates
PublicationArtykuł omawia wyniki obliczeń numerycznych pękania dla betonu stosując metodę elementów dyskretnych (DEM). Beton był opisany jako materiał 4-fazowy i był poddany zginaniu. Zbadano wpływ kształtu kruszywa na proces pekania i na zalezność obciązenia od ugięcia. Wyniki dwuwymiarowe i trzywymiarowe porównano bezpośrednio z doświadczeniami. Wyniki pokazały duzy wpływ kształtu kruszywa na wyniki numeryczne.
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Buckling resistance of a metal column in a corrugated sheet silo - experiments and non-linear stability calculations
PublicationThe results of experimental and numerical tests of a single corrugated sheet silo column’s buckling resistance are presented in this study. The experiments were performed in a real silo with and without bulk solid (wheat). A very positive impact of the bulk solid on the column buckling resistance occurred. The experimental results were first compared to the buckling resistance calculated by Eurocode 3 formulae. The comparison revealed that...
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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Evaluation of water turbine hydrodynamic thrust bearing performance on the basis of thermoelastohydrodynamic calculations and operational data
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Comparing N3-60 cascade exit angles obtained from tunnel measurements and numerical calculations
PublicationThe article compares the results of measurements performed in the aerodynamic tunnel at CUT and numerical simulation carried out for a plane cascade of N3-60 profiles. Comparing the measured and calculated results provides opportunities for assessing the range of systematic differences between simulation predictions and actual experimental results.
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublicationMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Release of Encapsulated Bioactive Compounds from Active Packaging/Coating Materials and Its Modeling: A Systematic Review
PublicationThe issue of achieving controlled or targeted release of bioactive compounds with specific functional properties is a complex task that requires addressing several factors, including the type of bioactive, the nature of the delivery system, and the environmental conditions during transportation and storage. This paper deals with extensive reporting for the identification of original articles using Scopus and Google Scholar based...
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The influence of magnetic particle incorporation on bisphenol A removal by β-cyclodextrin-derived sorbent
PublicationA novel, biomass-derived hybrid sorbent Ban-CD-EPI-Fe was successfully synthesized in a coprecipitation method, in which β-cyclodextrin copolymerized with banana peel extract and epichlorohydrin was grafted onto an iron oxide surface. The composition, presence of functional groups, morphology, thermal stability, and magnetic properties of the obtained material were characterized by Powder X-Ray Diffraction (XRD), X-Ray Photoelectron...
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Quantumness in Diagnostics of Marine Internal Combustion Engines and Other Ship Power Plant Machines
PublicationThe article provides proof that the diagnostics of marine internal combustion engines and other ship power plant machines should take into account the randomness and unpredictability of certain events, such as wear, damage, the variations of mechanical and thermal loads, etc., which take place during machine operation. In the article, the energy E, like the other forms (methods) that it can be converted into (heat and work), is...
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Issues relating to the efficient Application of passive solar protection in multi-family residential buildings
PublicationThe following article is intended to discuss the issues concerning the introduction of passive measures aimed at improving solar protection in multi-family buildings. A system of classifying these methods into two groups of solutions (architectural and material-building) was applied. The first group includes issues concerning facade design, the spatial features of which (such as loggias, balconies and other overhangs) can be treated...
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Universal autonomous control and management system for multipurpose unmanned surface vessel
PublicationThe paper presents design, structure and architecture of the Universal Autonomous Control and Management System (UACAMS) for multipurpose unmanned surface vessel. The system was designed, installed and implemented on the multipurpose platform - unmanned surface vessel named HydroDron. The platform is designed to execute hydrographic survey missions with multi-variant configuration of the survey system (payload? ) including multi-beam...
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Novel single-stranded DNA-binding protein from psyvhrophilic bacterium Psychrobacter arcticus
PublicationTo study the biochemical properties of SSB from Psychrobacter arcticus (ParSSB), we have cloned the ssb genes obtained by PCR and have developed Escherichia coli overexpression systems. The gene consists of an open reading frame of 642 nucleotides encoding SSB protein of 213 amino acids with a calculated molecular mass of 22.8 kDa. The amino-acid sequence of ParSSB exhibits 49% identity and 57% similarity to Escherichia coli SSB....
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An overview of the strategies for the deammonification process start-up and recovery after accidental operational failures
PublicationThe 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...
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Novel primosomal protein B from Clostridium pasteurianum
PublicationPriB is a primosomal protein that catalyzes DNA replication in Procaryota. The replication pathway starts with PriA protein - the initiator protein that binds to a DNA replication fork, unwinds double-stranded DNA and role of PriB is to stabilize PriA on the DNA. However there are many biochemical differences in replication mechanism in bacteria and only some of them use PriB proteins. A few of PriB proteins were published and...
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CGO FILMS ON YSZ ELECTROLYTE FABRICATED BY SPRAY PYROLYSIS FOR SOFC
PublicationINTRODUCTION Solid oxide fuel cells are one of the fastest developing energy converters. The advancement introduced by research community provides steady state progress is stability and performance of the fuel cells. Significant influence on the cell’s performance and stability is related to cell design. The simplest design just consists of an anode, a solid electrolyte and a cathode. However, in order to improve the properties,...
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Cast iron in the 19th-century building equipment
PublicationCast iron is a material, characteristics of which enable to receive extremely artistic elements. It maintains good strength properties at the same time. That combination of these seemingly contrary traits makes it a commodity that was widely used in the 19th century industry and architecture. These usages were not only as decorative elements, technical and structural ones. The production of new household utilities started, which...
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ENERGY ANALYSIS OF PROPULSION SHAFT FATIGUE PROCESS IN ROTATING MECHANICAL SYSTEM PART I TESTING SIGNIFICANCE OF INFLUENCE OF SHAFT MATERIAL FATIGUE EXCITATION PARAMETERS
PublicationThe article discusses the problem of mathematical modelling of energy conversion processes in a rotating mechanical system for the purpose of identifying fatigue states of propulsion shafts in this system. A simplified physical model of the analysed system, constructed in an appropriate scale, has made the basis for the experimental research. The research programme took into consideration mechanical fatigue excitation of the model...
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Novel primosomal protein B from Clostridium pastuerianum
PublicationPriB is a primosomal protein that catalyzes DNA replication in Procaryota. The replication pathway starts with PriA protein - the initiator protein that binds to a DNA replication fork, unwinds double-stranded DNA and role of PriB is to stabilize PriA on the DNA. However there are many biochemical differences in replication mechanism in bacteria and only some of them use PriB proteins. A few of PriB proteins were published and...
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Structure-based design and evaluation of novel N-phenyl-1H-indol-2-amine derivatives for fat mass and obesity-associated (FTO) protein inhibition
PublicationFat mass and obesity-associated (FTO) protein contributes to non-syndromic human obesity which refers to excessive fat accumulation in human body and results in health risk. FTO protein has become a promising target for anti-obesity medicines as there is an immense need for the rational design of potent inhibitors to treat obesity. In our study, a new scaffold N-phenyl-1H-indol-2-amine was selected as a base for FTO protein inhibitors...
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Microstructure and corrosion behaviour of carbon steel and ferritic and austenitic stainless steels in NaCl solutions and the effect of p-nitrophenyl phosphate disodium salt
PublicationThe microstructure and corrosion behavior of carbon steel (CSA516) and ferritic (SS410) and austenitic (SS304L) stainless steels were studied and compared. Corrosion tests were carried out in 0.5 M NaCl solutions. Rates of corrosion were monitored based on weight loss, Tafel extrapolation and linear polarization resistance (LPR) methods. Rates of corrosion were ranked following the order: CSA516 >> SS410 > SS304L. The impact of...
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Planning the City Against Barriers. Enhancing the Role of Public Spaces
PublicationContemporary cities are being fragmented by growing number of technical barriers like roads, railways, infrastructural objects, that generate variety of problems of different nature. The aim of the research is to present the issues connected with such barriers in the city and the ways of solving them. Main problems are e.g.: the destruction of the complexity of urban fabric, functional disadvantages, environmental and landscape...
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Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea
Publication1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C₁₆H₁₆N₂O₃S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C₁₁H₁₄N₂O₂S, (II), have been synthesized and characterized. Compound (I) crystallizes...
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Algorithms and Tools for Intelligent Control of Critical Infrastructure Systems
PublicationCritical Infrastructure Systems (CIS) are spatially distributed and of a network structure. The dynamics are nonlinear, uncertain and with several time scales. There is a variety of different objectives to be reliably met under a wide range of operational conditions. The operational conditions are influenced by the disturbance inputs, operating ranges of the CIS, faults in the sensors and actuators and abnormalities occurring in...
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The need for linear revitalization. Gdynia case
PublicationThe aim of the article is to discuss the need of defining and implementation of the linear revitalization - the new approach related to the revitalization processes. The results of the preliminary investigations indicate that this kind of revitalization seems to be an important tool supporting city management and planning, especially in cases of cities fragmentation - causing lack of physical, social, economic and ecological cohesion....
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Prophylaxis of Non-communicable Diseases: Why Fruits and Vegetables may be Better Chemopreventive Agents than Dietary Supplements Based on Isolated Phytochemicals?
PublicationThe World Health Organization (WHO) report from 2014 documented that non-communicable socalled civilization diseases such as cardiovascular disease, chronic respiratory diseases, cancer or type 2 diabetes are responsible for over 50% of all premature deaths in the world. Research carried out over the past 20 years has provided data suggesting that diet is an essential factor influencing the risk of development of these diseases....
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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...