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Search results for: density functional calculations
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Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes
PublicationLinear-scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible.
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Changes in Functional and Spatial Layouts of Polish Single-Family Houses
PublicationArticle presents the evolution of functional and spatial layouts of single-family houses in Poland, with particular emphasis on the functions of a contemporary house. Singlefamily housing constitutes a significant part of the construction market in Poland. The way of forming functions in single-family buildings in the historical cycle has characteristic features resulting from the culture of the society in a given period. The functional...
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A mobile hospital – its advantages and functional limitations
PublicationThe idea of a mobile hospital is not entirely new – the need for their use, ranging from military field hospitals to the charity or mass disaster tent cities, shows how much they are needed. While these cases can be reduced to a portable ambulatory unit with a limited scope of outpatient medical activities, a fully functional hospital is a system with a high degree of complexity far exceeding a regime of compact objects. Solutions...
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Functional safety and reliability analysis methodoloogy for hazardous industrial plants
PublicationThis monograph is devoted to current problems and methods of the functional safety and reliability analyses of the programmable control and protection systems for industrial hazardous plants. The results of these analyses are useful in the process of safety management in life cycle, for effective reducing relevant risks at the design stage, and then controlling these risks during the operation of given installation. The methodology...
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The impact of security aspects on functional safety analysis = Wpływ aspectów ochrony informacji na wyniki analiz bezpieczeństwa funkcjonalnego
PublicationIt can be said that a distributed control and protection system’s security level may have a significant impact on functional safety analyses and their results. However the issue of integrating those both aspects are difficult and usually is neglected during functional safety analyses. Known methods of functional safety analyses don’t take into consideration this kind of concept also. This paper discusses an attempt to integrate...
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Cognitive engineering and functional safety technology for reducing risks in hazardous plants
PublicationCognitive engineering is considered nowadays as interesting multidisciplinary domain that focuses on improving the relations between humans and the systems that are supervised and operated. The industrial automation and control systems (IACS) in hazardous plants are increasingly computerized and perform various safety functions. These are designed and implemented according to the functional safety concept. The objective is to maintain...
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Designing Control and Protection Systems with Regard to Integrated Functional Safety and Cybersecurity Aspects
PublicationThis article addresses current problems of risk analysis and probabilistic modelling for functional safety management in the life cycle of safety-related systems. Two main stages in the lifecycle of these systems are distinguished, namely the design and operation. The risk analysis and probabilistic modelling differ in these stages in view of available knowledge and data. Due to the complexity and uncertainty involved, both qualitative...
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Towards systemic functional safety and security management in hazardous plants
PublicationThe aim of this article is to identify and discuss some issues related to functional safety and security management in hazardous industrial plants. The safety functions are to be realised using the electric / electronic / programmable electronic systems (E/E/PESs) or the safety instrumented systems (SISs) that are designed and operated respectively according to IEC 61508 and IEC 61511 requirements in life cycle. Although the role...
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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DFT studies of the refractive index of boron-doped diamond
PublicationThe density functional theory is one of the optimal solutions in calculation of optical properties of materials on the quantum scale. In this paper, we have investigated the refractive index of a boron-doped diamond structure with the usage of Atomistic Toolkit software from Synopsys. During this study, various methods and pseudopotentials were checked to obtain an optimal performanceaccuracy method for calculation of such materials....
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Synthetic, Structural, and Spectroscopic Characterization of a Novel Family of High-Spin Iron(II) [(β-Diketiminate)(phosphanylphosphido)] Complexes
PublicationThis work describes a series of iron(II) phosphanylphosphido complexes. These compounds were obtained by reacting lithiated diphosphanes R2PP(SiMe3)Li (R = t-Bu, i-Pr) with an iron(II) β-diketiminate complex, [LFe(μ2-Cl)2Li(DME)2] (1), where DME = 1,2-dimethoxyethane and L = Dippnacnac (β-diketiminate). While the reaction of 1 with t-Bu2PP(SiMe3)Li yields [LFe(η1-Me3SiPPt- Bu2)] (2), that of 1 with equimolar amounts of i-Pr2PP(SiMe3)Li,...
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Magnetic switching of Kerker scattering in spherical microresonators
PublicationMagneto-optical materials have become a key tool in functional nanophotonics, mainly due to their ability to offer active tuning between two different operational states in subwavelength structures. In the long-wavelength limit, such states may be considered as the directional forward- and back-scattering operations, due to the interplay between magnetic and electric dipolar modes, which act as equivalent Huygens sources. In this...
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Tailoring Defects in B, N-Codoped Carbon Nanowalls for Direct Electrochemical Oxidation of Glyphosate and its Metabolites
PublicationTailoring the defects in graphene and its related carbon allotropes has great potential to exploit their enhanced electrochemical properties for energy applications, environmental remediation, and sensing. Vertical graphene, also known as carbon nanowalls (CNWs), exhibits a large surface area, enhanced charge transfer capability, and high defect density, making it suitable for a wide range of emerging applications. However, precise...
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Two‐functional μBIST for Testing and Self‐Diagnosis of Analog Circuits in Electronic Embedded Systems
PublicationThe paper concerns the testing of analog circuits and blocks in mixed‐signal Electronic Embedded Systems (EESs), using the Built‐in Self‐Test (BIST) technique. An integrated, two‐functional, embedded microtester (μBIST) based on reuse of signal blocks already present in an EES, such as microprocessors, memories, ADCs, DACs, is presented. The novelty of the μBIST solution is its extended functionality. It can perform 2 testing functions:...
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Removal of diphenols using pine biochar. Kinetics, equilibrium, thermodynamics, and mechanism of uptake
PublicationThermal pyrolysis synthesized activated biochar from the Pinus elliottii sawdust (PS) at 600° C. The obtained activated biochar (PB600) was used for the removal of three diphenols, catechol (CAT), resorcinol (RES), and hydroquinone (HYD), which are utilized mainly in different industries. The PB600 was characterized by several analytical techniques. The BET surface area of 1473 m2.g−1 and a total pore volume of 0.707 cm3 g−1 was...
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Obtaining and Characterization of the PLA/Chitosan Foams with Antimicrobial Properties Achieved by the Emulsification Combined with the Dissolution of Chitosan by CO2 Saturation
PublicationA new method of obtaining functional foam material has been proposed. The materials were created by mixing the poly lactic acid (PLA) solution in chloroform, chitosan (CS) dissolved in water saturated with CO2 and polyethylene glycol (PEG), and freeze-dried for removal of the solvents. The composite foams were characterized for their structural (SEM, FT-IR, density, porosity), thermal (DSC), functional (hardness, elasticity, swelling...
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Obtaining and Characterization of the PLA/Chitosan Foams with Antimicrobial Properties Achieved by the Emulsification Combined with the Dissolution of Chitosan by CO2 Saturation
PublicationA new method of obtaining functional foam material has been proposed. The materials were created by mixing the poly lactic acid (PLA) solution in chloroform, chitosan (CS) dissolved in water saturated with CO2 and polyethylene glycol (PEG), and freeze-dried for removal of the solvents. The composite foams were characterized for their structural (SEM, FT-IR, density, porosity), thermal (DSC), functional (hardness, elasticity, swelling...
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Current issues of functional safety and cybersecurity analysis of the industrial and critical infrastructures
PublicationThis article addresses some functional safety assessment procedures with cybersecurity aspects in critical industrial installations with regard to the functional safety requirements specified in standards IEC 61508 and IEC 61511. The functional safety management includes hazard identification, risk analysis and assessment, specification of overall safety requirements and definition of safety functions. Based on the risk assessment...
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Method of lines for nonlinear first order partial functional differential equations.
PublicationClassical solutions of initial problems for nonlinear functional differential equations of Hamilton--Jacobi type are approximated by solutions of associated differential difference systems. A method of quasilinearization is adopted. Sufficient conditions for the convergence of the method of lines and error estimates for approximate solutions are given. Nonlinear estimates of the Perron type with respect to functional variables...
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General concept of functional safety - standarisation and sector aspects
PublicationRozdział poświęcono koncepcji bezpieczeństwa funkcjonalnego. Bezpieczeństwo funkcjonalne jest częścią bezpieczeństwa całkowitego zależną od odpowiedniej odpowiedzi systemów sterowania i/lub zabezpieczeń na sygnały wejściowe podczas wystąpienia stanów nienormalnych maszyny, instalacji lub obiektu podwyższonego ryzyka. Koncepcja bezpieczeństwa funkcjonalnego przedstawiona w normie IEC 51508 stanowi przykład dobrej praktyki inżynierskiej...
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Framework for RIDM within functional safety management process
PublicationThe functional safety management in life cycle is a complex process starting with identifying hazards and defining safety-related functions (SRFs) with risk assessment oriented at determining the safety integrity level. Another element of such life cycle is a verification of required SIL for designed safety-related system which implements safety function. Due to complexity of the problem, to overcome difficulties in safety-related...
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New patterns in the position of CEE countries in global value chains: functional specialisation approach
PublicationResearch background: High servitisation of manufacturing makes it impossible to separate services from manufactured goods properly, which implies difficulties in the assessment of the position of the country on the smile curve, i.e. in the proper assignment of products or services to one of the industrial process steps: pre-production, pure fabrication or post-production services. Therefore, we propose to use the business functions...
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Concept of Multifactor Method and Non-Functional Requirements Solution to Increase Resilience through Functional Safety with Cybersecurity Analysis
PublicationIn the process of designing safety systems, an integrated approach in safety and cybersecurity analysis is necessary. The paper describes a new technique of increasing resilience through integrated analysis of functional safety and cybersecurity. It is a modeling methodology based on the combination of the multifactor method utilizing modified risk graphs, used previously for Safety Integrity Level (SIL) assessment, and the Non-Functional...
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Functional delay fractional equations
PublicationIn this paper, we discuss functional delay fractional equations. A Banach fixed point theorem is applied to obtain the existence (uniqueness) theorem. We also discuss such problems when a delay argument has a form α(t) = αt, 0 < α < 1, by Rusing the method of successive approximations. Some existence results are also formulated in this case. An example illustrates the main result.
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Weighted difference schemes for systems of quasilinear first order partial functional differential equations
PublicationThe paper deals with initial boundary value problems of the Dirichlet type for system of quasilinear functional differential equations. We investigate weighted difference methods for these problems. A complete convergence analysis of the considered difference methods is given. Nonlinear estimates of the Perron type with respect to functional variables for given functions are assumed. The proof of the stability of difference problems...
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Integrated development plans of the functional urban areas in Pomeranian region in Poland
PublicationThe European Commission put a growing emphasis on the territorial and integrated app roach to policy support addressed in the frame of regional policy. In a special way this process refers to cities along with their functional environment. In Poland the National Spatial Development Concept 2030 has introduced the concept of functional areas, among others – Functional Urban Areas (FUAs). There is...
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Arbutin: Isolation, X-ray structure and computional studies
PublicationArbutin, an active component originated from Serratula quinquefolia for skin-whitening use and treating skin related allergic inflammation, was characterized by microanalysis, FTIR, UV-Vis, multinuclear NMR spectroscopy, and single crystal X-ray diffraction method. The geometries of the studied compound were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. Electronic spectra were...
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Matrix Strengthening the Identification of Observations with Split Functional Models in the Squared Msplit(q) Estimation Process
PublicationThis article addresses the issue of raising the level of identification of observations with either single or more split functional models in the squared Msplit(q) estimation process. The theoretical part of the study presents the theoretical grounds for the classical method for estimating parameters in a split functional model and proposes a modification of the computational algorithm to increase the quality of the determinations...
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Explicit and implicit difefrence methods for quasilinear first order partial functional differential equations.
PublicationInitial boundary value problems of the Dirichlet type for quasilinear functional differential equations are considered. Explicit difference schemes of the Euler type and implicit difference methods are investigated. Suffcient conditions for the convergence of approximate solutions are given and comparisons of the methods are presented. It is proved that assumptions on the regularity of given functions are the same for both classes...
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A solution of the integrated µBIST for functional and diagnostic testing in mixed-signal electronic embedded systems
PublicationMain problem of the paper is testing of analog circuits and blocks in mixed-signal electronic embedded systems (EESs), using the built-in self-test (BIST) technique. The integrated mBIST based on reusing signal blocks already present in an EES, such as processors, memories, ADCs, is presented. The novelty of the solution is the extended functionality of the mBIST. It can perform 2 testing functions: functional testing and fault...
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Knowledge-based functional safety management using ProSIL software
PublicationIn the article the ProSIL software for computer aided functional safety management is presented. The software consists of three modules for the determination of the required SIL level (ProSILen) and verification of the SIL level (ProSILver). In the ProSIL the calibrated knowledge-based risk graph method for determining the required safety integrity level (SIL) of the safety functions identified in hazard analysis is implemented....
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On the generalized model of shell structures with functional cross-sections
PublicationIn the present study, a single general formulation has been presented for the analysis of various shell-shaped structures. The proposed model is comprehensive and a variety of theories can be used based on it. The cross-section of the shell structure can be arbitrarily analyzed with the presented equations. In other words, various types of shell structures, including cylindrical, conical, spherical, elliptical, hyperbolic, parabolic,...
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Functional safety and managing competence
PublicationSą nowe wyzwania związane z badaniami, edukacją i szkoleniem w obszarach bezpieczeństwa i ochrony systemów i sieci krytycznych. W rozdziale podkreśla się, że kompetencje specjalistów powinny być kształtowane w zintegrowanych procesach edukacji i szkolenia. Dlatego uzasadnione jest, aby opracować w Europie standardy i programy kształcenia na bazie odpowiednich prac badawczych i najlepszych doświadczeń z praktyki przemysłowej w celu...
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Jednoelektronowy atom Diraca w słabym polu magnetycznym
PublicationW rozprawie przedstawiono opis wpływu zewnętrznego stałego, słabego, jednorodnego pola magnetycznego na jednoelektronowy atom Diraca. Wykorzystując funkcje gęstości ładunku elektrycznego oraz gęstości prądu elektrycznego, rozważono procesy indukowania się w atomie dodatkowych elektromagnetycznych momentów multipolowych. Dokonano analizy indukowanego momentu dipolowego, w wyniku której uzyskano wyrażenie dla magnetyzowalności atomu....
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The Method of Selecting the Interval of Functional Tests Taking into Account Economic Aspects and Legal Requirements
PublicationThe article discusses the problem of choosing the optimal frequency of functional tests, taking into account the reliability and law requirements, but also the impact of business aspects in the company. The subject of functional test interval is well described for purposes of the process industry. Unfortunately, this is not the case for the machinery safety functions with low demand mode. This is followed by a presentation of the...
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INTEGRATED FUNCTIONAL SAFETY AND CYBERSECURITY ANALYSIS METHOD FOR SMART MANUFACTURING SYSTEMS
PublicationThis article addresses integrated functional safety and cybersecurity analysis with regard to: the generic functional safety standard IEC 61508 and the cyber security standard IEC 62443 concerning an industrial automation and control system (IACS). The objective is to mitigate the vulnerability of information technology (IT) and operational technology (OT) systems, and reduce relevant risks taking into account a set of fundamental...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublicationTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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Functional properties of edible films for food applications - a review
PublicationApplication of natural polymers to forming edible films for food applications has been reviewed. Due to the hydrophilic nature of proteins and polysaccharides, films prepared from these polymers are too susceptible to moisture. Modification of them with critically selected a suitable compounds can result in their improved functional properties and making them useful for food packaging.
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublicationThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Functional safety with cybersecurity for the control and protection systems on example of the oil port infrastructure
PublicationSafety and cybersecurity aspects consist of two different group of functional requirements for the industrial control and protection systems in the oil port installation. It is the main reason why the analyses of safety and cybersecurity shouldn’t be integrated directly. These article presented some important issues of the functional safety analysis with regard to cybersecurity aspects in the oil seaport infrastructure. The proposed...
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Problems in designing and operating the functional safety solutions of higher integriity levels
PublicationThe aim of this article is to identify and discuss some problems that have been encountered in designing and operating the functional safety solutions of higher safety integrity levels (SIL 3 and SIL 4) in the light of analyses outlined in a new version of the international standard IEC 61508:2010. Examples of such solutions are the electric / electronic / programmable electronic systems (E/E/PESs) and the safety instrumented systems...
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Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublicationPyrazine and its derivatives are a large group of compounds that exhibit broad biological activity, the changes of which can be easily detected by a substituent effect or a change in the functional group. The present studies combined theoretical research with the density functional theory (DFT) approach (B3LYP/6-311+G**) and experimental (potentiometric and spectrophotometric) analysis for a thorough understanding of the structure...
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Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
PublicationThe reaction of 1-methylimidazole, 2-ethyl-4-methylimidazole and 2-ethylimidazole with tris(2,6- diisopropylphenoxy)silanethiol (TDST) leads to the formation of three new salts, which have been characterized by elemental analyses, thermogravimetric analyses, FTIR spectroscopy, and their structures were determined by single-crystal X-ray diffraction. Structural analyses indicate that in all three compounds a proton transfer has...
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ProSIL Software for functional saferty management in life cycle = Aplikacja ProSIL do zarządzania bezpieczeństwem funkcjonalnym w cyklu życia
PublicationIn the paper the ProSIL software to aid the functional safety management is presented. The software consists of three modules to aid: determination of the required SIL level (ProSILen), veryfication of the SIL level (ProSILver). In the aplication the method of the calibrated risk graph to determine the required safety integrity level SIL for defined safety instrumented functions is applied. The methods concerning functional safety...
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THE ROLE OF THIN FUNCTIONAL LAYERS IN SOLID OXIDE FUEL CELLS
PublicationWidespread commercialization of solid oxide fuel cells requires lowering its cost. It is generally accepted that to lower the cost of solid oxide fuel cells it is necessary to use metal alloys as interconnectors and, consequently, lower its operating temperature to slow down interconnectors degradation. As a result the area specific resistance of the cathodes should be lowered to sustain the performance of the cells. In order to...
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The impact of training and neurotrophins on functional recovery after spinal cord transection: cellular and molecular mechanisms contributing to motor improvement
PublicationBeneficial effects of locomotor training on the functional recovery after complete transection of the spinal cord indicate that in chronic spinal animals spontaneous recovery processes are enhanced and shaped by the training. The mechanisms of that use-dependent improvement are still not fully understood. This review tackles three aspects of this issue: (1) neurochemical attributes of functional improvement...
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Functional Safety and Cybersecurity Analysis and Management in Smart Manufacturing Systems
PublicationThis chapter addresses some of the issues of the integrated functional safety and cybersecurity analysis and management with regard to selected references and the functional safety standards: IEC 61508, IEC 61511, ISO 13849-1 and IEC 62061, and a cybersecurity standard IEC 62443 that concerns the industrial automation and control systems. The objective is to mitigate the vulnerability of industrial systems that include the information...
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Combined effect of nitrogen-doped functional groups and porosity of porous carbons on electrochemical performance of supercapacitors
PublicationIn this work, nitrogen-doped porous carbons obtained from chitosan, gelatine, and green algae were investigated in their role as supercapacitor electrodes. The effects of three factors on electrochemical performance have been studied— of the specific surface area, functional groups, and a porous structure. Varying nitrogen contents (from 5.46 to 10.08 wt.%) and specific surface areas (from 532 to 1095 m2g−1) were obtained by modifying...
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From Functional Requirements through Test Evaluation Design to Automatic Test Data Retrieval – a Concept for Testing of Software Dedicated for Hybrid Embedded Systems
PublicationFrom Functional Requirements through Test Evaluation Design to Automatic Test Data Retrieval – a Concept for Testing of Software Dedicated for Hybrid Embedded Systems
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A case study on the rotomolding behavior of black tea waste and bio-based high-density polyethylene composites: Do active compounds in the filler degrade during processing?
PublicationThis study verified the possibility of using waste material from the food industry (black tea) as functional filler of rotomolded biobased high-density polyethylene-based composites. As part of the experimental work, the influence of the materials preparation, i.e., dry blending versus twin-screw extrusion, on the effectiveness of the stabilizing antioxidant effect of the black tea was analyzed. The aim of the work was to verify...