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Wyniki wyszukiwania dla: EXCHANGE INTERACTIONS
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Quasi-one-dimensional exchange interactions and short-range magnetic correlations in CuTeO4
PublikacjaCuTeO4 has been proposed as a crystallographically distinct, yet electronic structure analog, of the superconducting cuprates. Here, we present a detailed characterization of the physical properties of CuTeO4 to address this proposal. Fitting of magnetic susceptibility data indicates unexpected quasi-one-dimensional, antiferromagnetic correlations at high temperature, with a nearest-neighbor Heisenberg exchange of 1=164(5) K....
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Noncentrosymmetric Triangular Magnet CaMnTeO6: Strong Quantum Fluctuations and Role of s0 versus s2 Electronic States in Competing Exchange Interactions
PublikacjaNoncentrosymmetric triangular magnets offer a unique platform for realizing strong quantum fluctuations. However, designing these quantum materials remains an open challenge attributable to a knowledge gap in the tunability of competing exchange interactions at the atomic level. Here, a new noncentrosymmetric triangular S = 3/2 magnet CaMnTeO6 is created based on careful chemical and physical considerations. The model material...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublikacjaWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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Experimental and Theoretical Study on Electron Interactions with Acetic Acid Molecules
PublikacjaThe absolute total cross section for electron collisions with acetic acid has been measured using an electrostatic electron spectrometerand linear transmission method for collision energies ranging from 0.4 to 300eV. Elastic electron scattering from acetic acid within a low-energy range has also been studied theoretically using the Schwinger multichannel and R-matrix methods, in the static-exchange and static-exchange plus polarization...
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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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RS-REMD Protein-GAG Interaction Dataset in CHARMM36m
Dane BadawczeThe dataset includes input files, simulation parameters, and analysis scripts used in Repulsive Scaling Replica Exchange Molecular Dynamics (RS-REMD) simulations to study protein–glycosaminoglycan (GAG) interactions. In this study, the RS-REMD method was applied for molecular docking of GAGs and carbohydrates to selected protein targets. Molecular Mechanics...
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule
PublikacjaAbsolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The...
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Spinel-Type Structured Phosphor Near-Infrared-II Emission: Intervalence Charge Transfer and Hetero-Valent Chromium Pairs
Dane BadawczeNear-infrared (NIR) emitting phosphors draw much attention because they show great applicability and development prospects in many fields. Herein, a series of inverse spinel-type structured LiGa5O8 phosphors with a high concentration of Cr3+ activators is reported with a dual emission band covering NIR-I and II regions. Except for strong ionic exchange...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublikacjaIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Interaction of Novel Ionic Liquids with Soils
PublikacjaWith the constant development of new ionic liquids, the understanding of the chemical fate of these compounds also needs to be updated. To this effect, in this contribution, the interaction of a number of novel ionic liquids with soils was determined. Therefore, three novel headgroups (ammonium, phosphonium or pyrrolidinium) with single or quaternary substitution were tested on a variety of soils with high to low organic matter...
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Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublikacjaEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
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Threat intelligence platform for the energy sector
PublikacjaIn recent years, critical infrastructures and power systems in particular have been subjected to sophisticated cyberthreats, including targeted attacks and advanced persistent threats. A promising response to this challenging situation is building up enhanced threat intelligence that interlinks information sharing and fine-grained situation awareness. In this paper a framework which integrates all levels of threat intelligence...
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The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Reflective practice as a basis for building a sustainable public space: the case of Kartuzy
PublikacjaRecent decades have been characterized by dynamic changes in the urban design process in post-transition countries such as Poland. Numerous activities have focused on upgrading the urban environment. The transformation that drives change also requires some new skills, which are described in the theory of reflective practice: observation, experience, and reflection. The goal of this paper is to build a descriptive scheme of the...
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Utilization of the zero unitarization method for the building of a ranking for diagnostic marine engine parameters
PublikacjaChanging some of the parameters of the engine structure affects the emission of harmful components in the exhaust gases This primarily concerns damage in the cargo exchange system as well as in the fuel system and engine boost system. Changes in emissions of harmful compounds are often ambiguous, depending largely on the parameters that shape the combustion process. An additional problem is that often simple but undesired interactions...
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Adsorption onto zeolites: molecular perspective
Publikacja2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...
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Impact of low temperature on bacterial community dynamics and process efficiency in anaerobic ammonia removal: A network analysis of metagenomic data
PublikacjaThe implementation of anaerobic ammonia removal has potential for reducing the operating costs in wastewater treatment plants. However, the application of this process in mainstream treatment presents various challenges, particularly due to the sensitivity of anammox bacteria to low temperatures. To address these challenges, changes in the bacterial community were investigated under decreasing temperatures (from 30 to 12 °C) within...
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Lead In drinking water: Adsorption method and role of zeolitic imidazolate frameworks for its remediation: A review
PublikacjaDue to various characteristics properties lead(II) metal is utilized in many applications like lead ion batteries, water pipes, ammunition and paints. For this reason, concentration of lead(II) ions in water is increasing days by days which is alarming for water pollution. Water pollution is a major problem worldwide which affects biosphere badly, and causes continuous reduction of accessible sources of fresh water and ground water, available...
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Impact of the type of heat exchanger on the characteristics of low-temperature thermoacoustic heat engines
PublikacjaThermoacoustic technologies are considered an effective solution for harnessing low-temperature heat, whether from waste or renewable sources. However, in practice, developing and implementing high-performance ther- moacoustic systems is a complex challenge. In real waste heat recovery systems, heat exchange between ther- moacoustic engines (TAEs) and external heat sources is facilitated by auxiliary systems, such as circulation...
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Integrating Art into Places in Transition - Rose Kennedy Greenway in Boston as a Case Study
PublikacjaAmong the many projects realized in public spaces, some are truly unique – and these are the ones that build the identity of a place. The aim of this paper is to examine how integrating art and cultural strategies into public space can enhance and reinforce the sense of a place. Particular attention is devoted to urban spaces that we call “places in transition”, where public art improves the city’s imaginative capacity, enlivens...
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Hydrochars as a bio-based adsorbent for heavy metals removal: A review of production processes, adsorption mechanisms, kinetic models, regeneration and reusability of hydrochar
PublikacjaThe spread of heavy metals throughout the ecosystem has extremely endangered human health, animals, plants, and natural resources. Hydrochar has emerged as a promising adsorbent for removing heavy metals from water and wastewater. Hydrochar, obtained from hydrothermal carbonization of biomass, owns unique physical and chemical properties that are highly potent in capturing heavy metals via surface complexation, electrostatic interactions,...
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Job satisfaction in the multicultural environment of multinational corporations
PublikacjaPurpose – Since prior research into the effects of multiculturalism on job satisfaction in multinational corporations (MNCs) is rather scant and inconclusive, the authors attempt to review the literature and explain why these results are inconsistent as well as propose a new model aimed at responding to these irregularities. Design/methodology/approach – In the narrative review of the prior research and the proposed model the...
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Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO3)2 (M = Cu and Mn)
PublikacjaMagnetic polar materials feature an astonishing range of physical properties, such as magnetoelectric coupling, chiral spin textures, and related new spin topology physics. This is primarily attributable to their lack of space inversion symmetry in conjunction with unpaired electrons, potentially facilitating an asymmetric Dzyaloshinskii–Moriya (DM) exchange interaction supported by spin–orbital and electron–lattice coupling. However,...
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Study of Integer Spin S = 1 in the Polar Magnet β-Ni(IO3)2
PublikacjaPolar magnetic materials exhibiting appreciable asymmetric exchange interactions can potentially host new topological states of matter such as vortex-like spin textures; however, realizations have been mostly limited to half-integer spins due to rare numbers of integer spin systems with broken spatial inversion lattice symmetries. Here, we studied the structure and magnetic properties of the S = 1 integer spin polar magnet β-Ni(IO3)2...
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Knowledge Exchange Between KIBS Firms and Their Clients: Case Study Analysis
PublikacjaPurpose: This paper aims to analyse knowledge exchange between KIBS firms and their clients, and their potential determinants (e.g. client’s education, type of the service offered, channel of the knowledge exchange, and willingness of the customer to accept the knowledge). The paper is based on a literature analysis and a case study research, examining 5 KIBS firms located in the Pomeranian region in Poland. Methodology: On the...
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The Comparison of the Crypto- and Fiat Currencies’ Exchange Rate Volatility in The Years 2015–2017
PublikacjaThe article describes the issues related to exchange rate volatility of crypto- and fiat currencies. The first part presents the issue of exchange rate volatility as well as methods of its evaluation and criteria of the conducted research. In the next part the author presented the essence of currencies and the main currency i.e. fiat money in the global economy in terms of the volume of transactions on the FOREX market. Then the...
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Scale transformations in model exchange potentials in low energy electron-atom scattering
PublikacjaModel exchange potentials are particularly interesting to account for the indistinguishability between the projectile and target electrons in electron-atom scattering in vacuo and plasma environments. It is well known that their performance is pretty satisfactory in the high energies but also that discrepancies from the results obtained with exact exchange are found toward the zero energy limit. In this article, we examine how...
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Probing the Magnetic Anisotropy of Co(II) Complexes Featuring Redox-Active Ligands
PublikacjaCoordination complexes that possess large magnetic anisotropy (otherwise known as zero-field splitting, ZFS) have possible applications in the field of magnetic materials, including single molecule magnets (SMMs). Previous studies have explored the role of coordination number and geometry in controlling the magnetic anisotropy and SMM behavior of high-spin (S = 3/2) Co(II) complexes. Building upon these efforts, the present work...
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublikacjaHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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Artificial neural network prophecy of ion exchange process for Cu (II) eradication from acid mine drainage
PublikacjaThe removal of heavy metal ions from wastewater was found to be significant when the cation exchange procedure was used effectively. The model of the cation exchange process was built using an artificial neural network (ANN). The acid mine drainage waste’s Cu(II) ion was removed using Indion 730 cation exchange resin. Experimental data from 252 cycles were recorded. In a column study, 252 experimental observations validated the...
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Database for integration of information in distributed data exchange system elements of Border Guard
PublikacjaThe paper presents the database solution for integration of information in distributed data exchange system elements of the Polish Border Guard. The proposed database solution is described in the context of data exchange system elements which control position and store identification data of vessels (fishing, sports and sailing boats) and other suspicious objects on the territorial sea, sea-coast and the internal sea-waters controlled...
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Design and Preparation of Magnetically-Oriented Poly(styr-co-MMA)-3MPS Capped Fe(ZnO) Hybrid Microspheres for Ion Exchange Removal of Toxic Pollutants from Wastewater
PublikacjaIn this work, polymeric microspheres derived from polystyrene-co-methyl methacrylate embedded with magnetic ZnO nanoparticles (poly(styrene-co-MMA)-3MPS-Fe (ZnO)) were synthesized using the suspension polymerization method. The surfaces of polymeric Fe(ZnO) microspheres were improved by functionalization with amino and sulphonate groups. The physicochemical analysis indicated a large number of positively charged (anion exchange)...
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Adaptive prediction of stock exchange indices by state space wavelet networks
PublikacjaThe paper considers the forecasting of the Warsaw Stock Exchange price index WIG20 by applying a state space wavelet network model of the index price. The approach can be applied to the development of tools for predicting changes of other economic indicators, especially stock exchange indices. The paper presents a general state space wavelet network model and the underlying principles. The model is applied to produce one session...
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The concept of intergenerational cooperation network - the transfer of knowledge and skills
PublikacjaThe aim of this article is to present the idea of networking with regard to the exchange of knowledge between generations.
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Blockchain based Secure Data Exchange between Cloud Networks and Smart Hand-held Devices for use in Smart Cities
PublikacjaIn relation to smart city planning and management, processing huge amounts of generated data and execution of non-lightweight cryptographic algorithms on resource constraint devices at disposal, is the primary focus of researchers today. To enable secure exchange of data between cloud networks and mobile devices, in particular smart hand held devices, this paper presents Blockchain based approach that disperses a public/free key...
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Interaction with medical data using QR-codes
PublikacjaBar-codes and QR-codes (Quick Response ) are often used in healthcare. In this paper an application of QR-codes to exchange of laboratory results is presented. The secure data exchange is proposed between a laboratory and a patient and between a patient and Electronic Health Records. Advanced Encryption Standard was used to provide security of data encapsulated within a QR-code. The experimental setup, named labSeq is described....
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Cache service for maps presentation in distributed information data exchange system
PublikacjaThe paper presents the proposition of caches implementation for map presentation in distributed information data exchange system. The concept of cache service is described in the context of distributed information data exchange system elements which control and present on maps positions and other identification data of vessels and other suspicious objects on the territorial sea, sea-coast and the internal sea-waters. The proposed...
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Simulation research on the tool cycle in automated manufacturing system at selected tool duplication levels
PublikacjaThe paper presents results of the research concerning impact of applied tool exchange rule on the efficiency of an automated manufacturing system. The research consider the tool duplication levels that constrain realisation of a manufacturing process. Presented study was based on the real industrial system data. The operating of the investigated system of manufacture, including tools necessary for its realisation, was modelled...
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Inter Applied Chemistry Programme 5 Intorduction to hazard assessment of chemicals Marta Markiewicz
Kursy OnlineInter Applied Chemistry Programme 5 Intorduction to hazard assessment of chemicals Marta Markiewicz Marta Markiewicz obtained a Master’s degree in Biotechnological Engineering in 2007 from Koszalin University of Technology with the thesis focusing on recovery of native proteins from industrial waste streams using preparative ion-exchange chromatography. Subsequently she obtained a PhD in Technical Science (2012) from Gdańsk...
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A fuzzy logic model for forecasting exchange rates
PublikacjaThis article is devoted to the issue of forecasting exchange rates. The objective of the conducted research is to develop a predictive model with the use of an innovative methodology - fuzzy logic theory - and to evaluate its effectiveness in times of prosperity and during the financial crisis. The model is based on sets of rules written by the author in the form of IF-THEN, where expert knowledge is stored. This model is the result...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublikacjaWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Price convergence in the EU-an aggregate and disaggregate approach
PublikacjaThis article examines the price dispersion in the European Union (EU) over 15 years (1990-2005). An extensive overview of the literature offers inconclusive results with the half-lives of price shocks from 2.8 to 282 months. Until now, most of the empirical research has been either micro or macro based. In contrast, we conducted a complex analysis utilizing both aggregate and disaggregate price data. The macro approach is based...
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Preparation and characterisation of solution-cast Nafion membrane
PublikacjaNafion is a commercial name for a perfluorosulfonic polymer, which has been developed in 1962 by Dupont de Nemours. This polymer consists of a polytetrafluoroethylene backbone and regular spaced long perfluorovinyl ether pendant side chains terminated by a sulfonate ionic group. These sulfonate groups are responsible for cation-exchange properties of Nafion. Thanks to the ion-exchange properties, water permeability, good chemical,...
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EXCHANGE TRADED COMMODITIES AS A CATEGORY OF INNOVATIVE PRODUCTS ON EUROPEAN FINANCIAL MARKETS
PublikacjaThe article presents the main features of one category of innovative financial products – exchange traded commodities (ETCs) and results of the analysis of the European market for ETCs. ETCs are products listed and traded on the stock exchanges and they offer investors returns based on various assets (commodities or currencies). In contrast with the most widely recognized exchange traded funds (ETFs), ETCs are structured as debt...
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Whirling system of water exchangein breeding pools
PublikacjaTo secure the proper conditions of life for sea mammals existing in closed systems one has to maintain the character of the breeding basins (i.e. shape, dimensions, facing of walls and bottom, quality and motion of water) as natural as possible. An appropriate system of water exchange plays a very important role here. A full renewal of water is time-consuming, expensive and troublesome, so can be made only periodically, and should...
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Comparison of Transmission Capacities of Two Regulation Systems: Lateral and in-phase Control Transformers
PublikacjaThis paper presents a comparison of regulation capabilities of lateral and in-phase control transformers in a selected node of a power system. Their regulation capabilities are presented, as well as cross-system exchange options.
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Sustainable Investing. Socio-Economic Impacts of Exchange-Traded Funds
PublikacjaSustainable Investing: Socio-Economic Impacts of Exchange-Traded Funds examines the social and economic effects of sustainable investing ETFs and their impacts on the global financial system. The book presents the key issues with regard to sustainable investing, discussing exchange-traded funds mechanisms and categories in comparison to competing investment funds. The book outlines the theoretical determinants of ETF markets development...
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Performance Analysis of the "Intelligent" Kirchhoff- Law - Johnson-Noise Secure Key Exchange
PublikacjaThe Kirchhoff-law - Johnson-noise (KLJN) secure key distribution system provides a way of exchanging theoretically secure keys by measuring random voltage and current through the wire connecting two different resistors at Alice’s and Bob’s ends. Recently new advanced protocols for the KLJN method have been proposed with enhanced performance. In this paper, we analyze the KLJN system and compare with the „intelligent” KLJN (iKLJN)...
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The Influence of Cooperation on the Operation of an MPC Controller Pair in a Nuclear Power Plant Turbine Generator Set
PublikacjaThe paper discusses the problem of cooperation between multiple model predictive control (MPC) systems. This approach aims at improving the control quality in electrical energy generation and forms the next step in a series of publications by the authors focusing on the optimization and control of electric power systems. Cooperation and cooperative object concepts in relation to a multi MPC system are defined and a cooperative control...
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THE ART OF VIRTUAL INFORMATION EXCHANGE AND ITS INFLUENCE ON REAL CITY SPACE
PublikacjaThe paper investigates the impact of the new genres of contemporary public art based on the virtual information exchange in real spaces of the cities. On the basis of theoretical approaches, trans-disciplinary surveys and case studies, the paper focuses on the art that not only relies on the technological support but also refers to the new public sphere, where people are co-creators of the art object giving their personal input...