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Wyniki wyszukiwania dla: DENSITY FUNCTIONAL THEORY
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Studies on the charge density distribution in p-substituted phenylnitrenium cation
PublikacjaAniline and its derivatives are known to be mutagenic. This activity is caused by the formation of phenylnitrenium cations during aniline oxidation. Reactivity of the positively charged chemical species can be measured by means of s+ substituent constant. In this paper charge density distribution in p-substituted nitrenium cations and reactivity indices such as, hardness η, electronegativity χ , and electrophilicily ω were analyzed....
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Elastic scattering of electrons by water: An ab initio study
PublikacjaIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Theory of Organisation and Management and Systems Theory
Kursy OnlineDear Students, Our classes on Theory of Orgnisation and Management (15 h lecture, 15 hours excercises) and Systems Theory (15 hours lecture) will take place in MSTeams each Wednesday since 21st of February 2024 at 9:15-12:00 am at link https://teams.microsoft.com/l/meetup-join/19%3ameeting_YzY1NTRiOGEtYTQ3Yi00ZmFlLWI3YTYtYjhiNjBhZjZjOGI5%40thread.v2/0?context=%7b%22Tid%22%3a%22b2b950ec-1ee3-4d9d-ac5e-4dd9db5e0b73%22%2c%22Oid%22%3a%2233f97504-8676-4b87-96ad-a9394d16b3b2%22%7d Join...
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Theory of Elasticity and Plasticity
Kursy OnlineThis course discusses the general theory of elastic and plastic material behavior of solids.
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Polyurethanes
PublikacjaThe chapter content is devoted to Polyurethanes and consists of the following items: general characteristics of polyurethanes, raw materials used in the synthesis of crosslinked polyurethanes, synthesis and crosslinking reactions of polyurethanes, morphology of liniear and branched PU, manufacturing methods and functional properties.
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Determination of Hydroxy Groups in the Modified Epoxy Oligomers Using IR-Spectroscopy
PublikacjaThe use of IR-spectroscopy has been proposed to determine the content of hydroxy groups in the modified functional oligomers based on bisphenol A diglycidyl ether. Apart from hydroxy groups the investigated oligomers contain epoxy or peroxy, carboxy or acrylic groups.
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Theory of Organisation and Management and System's Theory
Kursy OnlineWe will have our lectures and classes in Theory of Organisation and Management and System's Theory on Wednesday Since 9:15 till 12:00. We will meet on MsTeams and here is the link: https://teams.microsoft.com/dl/launcher/launcher.html?url=%2F_%23%2Fl%2Fmeetup-join%2F19%3Ameeting_MTBjMTg4ZWYtY2Q2NS00YjlkLWFmZTItMWUzYTcwM2ZmNzU0%40thread.v2%2F0%3Fcontext%3D%257b%2522Tid%2522%253a%2522b2b950ec-1ee3-4d9d-ac5e-4dd9db5e0b73%2522%252c%2522Oid%2522%253a%252233f97504-8676-4b87-96ad-a9394d16b3b2%2522%257d%26anon%3Dtrue&type=meetup-join&deeplinkId=ce188d79-726a-418e-ab34-eb9f59172f62&directDl=true&msLaunch=true&enableMobilePage=true&suppressPrompt=true
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Modelling of the High Speed Multi-Pole Synchronous Generator for Application in More Electric Aircraft Power Systems
PublikacjaIn this paper different models of the synchronous generator are presented. The simulation results compared with the measurements are shown. Certain physical phenomena are included in described models for the porpoise of adequate analysis of the more electric aircraft power system. For different modelling levels, such as functional level or behavioural level, different physical phenomena have been included. Simulation results for...
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Identification of Unstable Reference Points and Estimation of Displacements Using Squared Msplit Estimation
PublikacjaThe article presents a new version of the method for estimating parameters in a split functional model, which enables the determination of displacements of geodetic network points with constrained datum. The main aim of the study is to present theoretical foundations of Msplit CD estimation and its basic properties and possible applications. Particular attention was paid to the efficacy of the method in the context of geodetic...
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Reasons for Implementing Movement in Kinetic Architecture
PublikacjaThe paper gives insights into different forms of movement in contemporary architecture and examines them based on the reasons for their implementation. The main objective of the paper is to determine: the degree to which the complexity of kinematic architecture results from functional and spatial needs and what other motivations there are. The method adopted to investigate these questions involves theoretical studies and comparative analyses...
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Invariant Measures for Uncountable Random Interval Homeomorphisms
PublikacjaA necessary and sufficient condition for the iterated function system { f (·, ω) | ω ∈ } with probability P to have exactly one invariant measure μ∗ with μ∗((0, 1)) = 1 is given. The main novelty lies in the fact that we only require the transformations f (·, ω) to be increasing homeomorphims, without any smoothness condition, nei- ther we impose conditions on the cardinality of . In particular, positive Lyapunov exponents conditions...
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High Energy Density Physics
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Cognitive neuroscience: Theta network oscillations coordinate development of episodic memory
PublikacjaOur ability to remember life events matures through childhood and adolescence. A new study has revealed how theta oscillations between two anatomical brain regions supporting memory and executive functions are synchronized and develop across age through functional and structural connectivity.
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Can Historic Interiors with Large Cubature be Turned Acoustically Correct?
PublikacjaHistoric interiors with large cubature, such as reception, theatrical, and concert halls, need to be renovated periodically if they are to be preserved as cultural heritage for future generations. In such cases it is necessary to maintain appropriate balance between requirements imposed by heritage conservation authorities office which are usually being given a higher priority, applicable safety regulations, and the comfort of...
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Visual Traffic Noise Monitoring in Urban Areas
PublikacjaThe paper presents an advanced system for railway and road traffic noise monitoring in metropolitan areas. This system is a functional part of a more complex solution designed for environmental monitoring in cities utilizing analyses of sound, vision and air pollution, based on a ubiquitous computing approach. The system consists of many autonomous, universal measuring units and a multimedia server, which gathers, processes and...
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Market orientation and hotel performance: The mediating effect of creative marketing programs
PublikacjaThis work investigates the indirect effects between market orientation and hotel performance through creative marketing programs. The focus is on exploring the indirect effects between 1) customer orientation, competitor orientation, and cross-functional integration; and 2) hotel financial performance through two aspects of creative marketing programs, namely, novelty and meaningfulness. Through an empirical analysis using structural equation...
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Safety Integrity Verification Issues of the Control Systems for Industrial Process Plants
PublikacjaThe aim of this article is to identify and discuss some issues that can be encountered in designing the industrial automation and control systems (IACS) for implementing safety functions. In a functional safety standard IEC 61511 for the process industry such systems are named the basic process control systems (BPCS) and the safety instrumented systems (SIS). In a generic functional safety standard IEC 61508 they are depicted as...
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Exsolution of Ni nanoparticles on the surface of cerium and nickel co-doped lanthanum strontium titanate as a new anodic layer for DIR-SOFC. Anti-coking potential and H2S poisoning resistance of the prepared material
PublikacjaThe aim of this study was to evaluate a new catalytic material for biogas fueled DIR-SOFC. This material was a perovskite-type SrTiO3 doped with La, Ce and Ni of a general formula La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-σ (LSCNT). Additional preparation steps were undertaken to promote a nickel exsolution process. Heat post-treatment of powders in a humidified H2 resulted in an intensive growth of nickel nanoparticles (NPs) while the temperature...
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Functional safety and cyber security analysis for life cycle management of industrial control systems in hazardous plants and oil port critical infrastructure including insurance
PublikacjaThis report addresses selected methodological aspects of proactive reliability, functional safety and cyber security management in life cycle of industrial automation and control systems (IACS) in hazardous plants and oil port critical installations based on the analysis of relevant hazards / threats and evaluation of related risks. In addition the insurance company point of view has been also considered, because nowadays the insurer,...
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Theory of Elasticity and Plasticity 2023
Kursy OnlineThis course discusses the general theory of elastic and plastic material behavior of solids.
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Theory of Elasticity and Plasticity 2024
Kursy OnlineThis course discusses the general theory of elastic and plastic material behavior of solids.
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Theory of architectural design IV_ERASMUS
Kursy OnlineThe Theory of architectural design IV ERASMUS is a course dedicated especially to Erasmus+ students and conducted on separate conditions.
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REACTIVE & FUNCTIONAL POLYMERS
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Analysis of hydrodynamic pressure fields of motorboats and pontoons in shallow water
PublikacjaThe article presents the results of calculations of the pressure fields generated by a motorboat at the bottom of a shallow sea. Calculations were made using the boundary elements method (BEM), arranged on the surface of the boat and the bottom of the sea. This method is described in [3], and applied on a free surface linearized boundary condition. Results for four different lengths of motorboats, from 2.85 m to 9.5 m, sea depth...
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CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublikacjaA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
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Theory of urbanism IV
Kursy OnlineThe aim of the course is to familiarize the student with the complexity of the process of functioning and development of cities, including: - hierarchical spatial (morphology) and functional structure of cities on models (the hierarchy of services and public spaces) - networks and systems that make up the city (environmental system, technical and social infrastructure) - role and importance of the district in the structure of...
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Theory of valence-band and core-level photoemission from plutonium dioxide
PublikacjaThe correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band photoemission spectra, is obtained. The calculations yield a nonmagnetic ground state that is characterized by a noninteger filling of the plutonium 5f shell. The noninteger filling as well as the satellites...
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Simulation of Residence Time Distribution and Mixing in Reactors with Recirculation Using 2D Approach
PublikacjaIn this paper, we propose a 2D approach in order to create a mathematical model for the determination of the residence time distribution for a flow reactor with recirculation. Apart from characterizing the functional residence time distribution, this model can help improve the operation of the reactor at the design stage. The mathematical model was validated by comparison with experiments carried out in a hydraulic laboratory.
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Anisotropic Orlicz–Sobolev spaces of vector valued functions and Lagrange equations
PublikacjaIn this paper we study some properties of anisotropic Orlicz and Orlicz–Sobolev spaces of vector valued functions for a special class of G-functions. We introduce a variational setting for a class of Lagrangian Systems. We give conditions which ensure that the principal part of variational functional is finitely defined and continuously differentiable on Orlicz–Sobolev space.
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Mobile Activity Plan Applications for Behavioral Therapy of Autistic Children
PublikacjaThis paper concerns technological support for behavioral therapy of autistic children. A family of tools dedicated for mobile devices is presented, that allows to design and perform an activity schedule in behavioral therapy. The paper describes the main challenges, that were encountered, especially in meeting the non-functional requirements of the application: simplicity, repeatability, robustness, personalization, re-usability...
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Determination of Changes in Viscosity of Hydrogel Depending on Shear Rates
PublikacjaThe datasets entitled Determination of changes in viscosity of hydrogel depending on shear rate contain the results of viscosity measurements using a Brookfield viscometer, with different kinds of spindles and shear rates. The data allowed the used hydrogel preparations to be characterised and their functional parameters, as substances modifying the rheology of thickeners and determining the effect of shear rate on the viscosity...
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Theory of architectural design IV
Kursy OnlineTheory of architectural design IV prowadzący: dr inż. Najmeh Hasses mgr inż. Tomasz Zybała email: tomasz.zybala@pg.edu.pl
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Density smoothness estimation problem using a wavelet approach
PublikacjaIn this paper we consider a smoothness parameter estimation problem for a density function. The smoothness parameter of a function is defined in terms of Besov spaces. This paper is an extension of recent results (K. Dziedziul, M. Kucharska, B. Wolnik, Estimation of the smoothness parameter ). The construction of the estimator is based on wavelets coefficients. Although we believe that the effective estimation of the smoothness...
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Measuring the density of DNA films using ultraviolet-visible interferometry
PublikacjaIn order to determine a proper value for the density of dry DNA films we have used a method based upon the measurement of interference effects in transmission spectra of thin DNA layers. Our results show that the methodology is effective and the density of DNA in this state, 1.407 g/cm3, is much lower than the commonly used 1.7 g/cm3. Obtaining accurate values for the DNA film density will allow the optical constants for DNA to...
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The geometry of free-standing titania nanotubes as a critical factor controlling their optical and photoelectrochemical performance
PublikacjaTitanium dioxide nanotubes are regarded as one of the most important functional materials and due to their unique electronic properties, chemical stability and photocorrosion resistance, they find applications in, for example, highly efficient photocatalysis or perovskite solar cells. Nevertheless, modification of TiO2 nanotubes is required to overcome their main drawback, i.e. large energy bandgap (>3.2 eV) limiting their ability...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublikacjaThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Analysis of the construction, assembly and usage of specialized fixtures illustrated with an example of machining a lever
PublikacjaThe paper presents a method of quantitative assessment of manufacturability of the construction of specialized fixtures used in machining. The assumed, simplified assessment criteria include both the complexity of the construction with respect to time-consumption of manufacturing the components and their assembly, as well as the features of the usage of fixtures. The paper contains a study case connected with variably designed...
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Information Theory and Coding 2023/2024
Kursy OnlineThe course is an auxiliary tool for completing the subject Information Theory and Coding.
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Theory of Urban Design
Kursy OnlineThe aim of the course is to understand the complexity of the process of functioning and development of cities, including: -city hierarchical spatial models (morphology) and functional structure on models (the hierarchy of services and public spaces) -networks and systems that make up the city (environmental system, technical and social infrastructure) -role and importance of the district/neighbourhood in the structure of the...
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Is It Right To Predict Cutting Forces On The Basis Of Wood Density?
PublikacjaSeveral properties of wood can be correlated to wood density. It is widely accepted that the cutting power requirements are following this general assumption. Therefore, according to classic literature sources available for determination of the cutting power for both band- and circular- sawing machines, the cutting power requirements (and/or cutting forces) are computed as a function of the wood specific gravity SG. It was shown...
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Problem of Clogging in Drainage Systems in the Examples of the Zur and Podgaje Dams
PublikacjaDrainage plays an extremely important role in hydraulic structures, such as earth dams. Observations of drainage in hydraulic structures under various soil conditions indicate that the phenomenon of clogging can lead to a radical reduction in the efficiency of drainage, making it non-functional within a few years after construction. This article describes the problems of drainage clogging by iron oxide in the examples of the Zur...
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On refined constitutive equations in the six-field theory of elastic shells
PublikacjaWithin the resultant six-field shell theory, the second approximation to the complementary energy density of an isotropic elastic shell undergoing small strains is constructed. In this case, the resultant drilling couples are expressed explicitly by the stress resultants and stress couples as well as by amplitudes of the quadratic and cubic distributions of an intrinsic deviation vector. The refined 2D strain-stress and stress-strain...
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Human Factors in designing the Instrumentation and Control Systems Important to Safety
PublikacjaThis work addresses selected aspects of human factors in designing the instrumentation and control (I&C) systems important to safety as a part of the functional safety management of industrial hazardous plants, in particular nuclear power plants. As it is known in such plants a concept of “defence in depth” (D-in-D) is widely applied and some layers of protection are designed with regard to functional safety (FS) concept given...
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Simple design criteria and efficiency of hydrodynamic vortex separators
PublikacjaVortex separators are locally applied for waste water treatment in different systems - from storm waste water sewerage to water treatment in fish ponds. However, the methods for separator design presented in the literature are questionable. The paper presents two simple and functional criteria that were employed to construct a laboratory test stand. The test results gave positive feed back on the efficiency of vortex separators.
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Eye-tracking everywhere - software supporting disabled people in interaction with computers
PublikacjaIn this paper we present comprehensive system for communication with computer by gaze. One of the main assumptions behind this work was to provide solution that can be used with standard RGB webcam. The proposed comprehensive system included the eye tracking module and user interface for convenient gaze interaction with computer. As a result a fully functional application was developed. The average accuracy of the eye tracking...
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Effective density of airborne wear particles from car brake materials
PublikacjaPeople living in urban environments are subject to high health risks due to various anthropogenic sources of airborne particulate matter, including wear of transport vehicle brakes. Studies of airborne particles often require an estimate of the effective particle density, a property that allows correct matching of mass and size characteristics measured by different aerosol instruments. In this study we investigated the effective...
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Functional specialisation and economic upgrading in GVCs
Dane BadawczeThe dataset collected for selected Central Eastern European (CEE) countries (CZE, EST, HUN, LVA, LTU, POL, SVK, SVN) contains country-level and sector-level observations for the project implementation linked to the concept of functional specialization of economies. The aim of the project is to identify patterns of functional specialisation in global...
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Structural studies of a cold-adapted dimeric Beta-D-galactosidase from Paracoccus sp. 32d
PublikacjaThe crystal structure of a novel dimeric [beta]-D-galactosidase from Paracoccus sp. 32d (Par[beta]DG) was solved in space group P212121 at a resolution of 2.4 Å by molecular replacement with multiple models using the BALBES software. This enzyme belongs to glycoside hydrolase family 2 (GH2), similar to the tetrameric and hexameric [beta]-D-galactosidases from Escherichia coli and Arthrobacter sp. C2-2, respectively. It is the second...
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Analysing Ways to Achieve a New Urban Agenda-Based Sustainable Metropolitan Transport
PublikacjaThe New Urban Agenda (NUA) sets a new vision of sustainable urban development to help cities deal with the challenges of changing demography. While numerous articles have addressed how the NUA can be implemented at different levels and in different areas, this article points out the potential limitations in incorporating the NUA into metropolitan transport policies. The relevance of the limitations can be seen in three main fields:...
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Evaluation of IEEE 802.21 Handover between IEEE 802.11 and UMTS Networks
PublikacjaThe paper presents IEEE 802.21 - the ongoing standard for network handovers - illustrating its functional features, and considering and simulating a set of scenarios of mobile stations moving between IEEE 802.11 and UMTS networks. In order to evaluate the performance of IEEE 802.21 hanover packet loses and switching delays caused by hanover procedures are investigated. The authors discuss example results of simulation experiments...