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Search results for: continuum orbitals
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Work and formal retirement age - opinions of SWE employees participating in the Best Agers Lighthouses International Project
PublicationThe paper presents selected results of studies carried out within the framework of the international project Best Agers Lighthouses – Strategic Age Management for SME in the Baltic Sea Region, related to the assessment of the opportunities to continue working beyond the retirement age in the opinion of workers.
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Numerical modeling and experimental validation of full-scale segment to support design of novel GFRP footbridge
PublicationThe paper contains analysis of full-scaled three meters long segment of a novel composite footbridge. Both numerical modeling and experimental validation were performed. Analyzed object is a shell type sandwich channel-like structure made of composite sandwich with GFRP laminates as a skin and PET foam as a core. Several static load schemes were performed including vertical and horizontal forces. In FEM analysis multilayered laminate...
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On the peculiarities of anti-plane surface waves propagation for media with microstructured coating
PublicationWe discuss new type of surface waves which exist in elastic media with surface energy. Here we present the model of a coating made of polymeric brush. From the physical point of view the considered model of surface elasticity describes a highly anisotropic surface coating. Here the surface energy model could be treated as 2D reduced strain gradient continuum as surface strain energy depends on few second spatial derivatives of...
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Calculation of electron scattering lengths on Ar, Kr, Xe, Rn and Og atoms
PublicationFocusing on the noble gases, we calculate the scattering potential using the Dirac-Coulomb Hamiltonian supplemented with a model polarization potential. We determine the scattering lengths using two methods, namely phase shifts for very small scattering energies and the shape of the wave function for zero scattering energy. We compare our theoretical electron scattering length results on Ar, Kr and Xe atoms with existing experimental...
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Modelling of Mechanical Behaviour of High-Frequency Piezoelectric Actuators Using Bouc-Wen Model
PublicationThe paper presents the application of a modified, symmetrical Bouc-Wen model to simulate a mechanical behaviour of high-frequency piezoelectric actuators (PAs). In order to identify parameters of the model, a two-step algorithm was utilized. In the first stage, the mechanical parameters were identified by taking into account their bilinear variability and using a square input voltage waveform. In the second step, the hysteresis...
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The roadway bridge over Vistula River in Plock - design and construction.
PublicationThe paper presents the design and construction works of the Roadway Bridge over Vistula River in Plock (Poland), designed by first two paper authors as being the winners of international competition for design oraganized by Polish association of the bridge engineers. Total length of the bridge is 1,200 m; 615 m is the length of main bridge part over the Vistula riverbed, and 585 m is the length of access bridge part over river...
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On the Structure of Time in Computational Semantics of a Variable-Step Solver for Hybrid Behavior Analysis
PublicationHybrid dynamic systems combine continuous and discrete behavior. Often, computational approaches are employed to derive behaviors that approximate the analytic solution. An important part of this is the approximation of differential equation behavior by numerical integration. The accuracy and computational efficiency of the integration usually depend on the complexity of the method and its implicated approximation errors, especially...
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Numerical Comparison of Damping Amplification Effects Obtained in Neighborhood of a Mechanism Singular Position - Viscous and Electromagnetic Cases
PublicationIn the paper, results of numerical investigations are presented. A continuous beam is considered as the main vibrating element. Two energy dissipations methods are compared: viscous dampers and DC generators. To increase the damping effectiveness, velocity amplification is proposed, i.e., a mechanism is introduced between the beam and the damping element, and the mechanism configuration is set as closed to the singular position...
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Integrate-and-fire models with an almost periodic input function
PublicationWe investigate leaky integrate-and-fire models (LIF models for short) driven by Stepanov and μ-almost periodic functions. Special attention is paid to the properties of the firing map and its displacement, which give information about the spiking behavior of the considered system. We provide conditions under which such maps are well-defined and are uniformly continuous. We show that the LIF models with Stepanov almost periodic...
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Routing Method for Interplanetary Satellite Communication in IoT Networks Based on IPv6
PublicationThe matter of interplanetary network (IPN) connection is a complex and sophisticated topic. Space missions are aimed inter alia at studying the outer planets of our solar system. Data transmission itself, as well as receiving data from satellites located on the borders of the solar system, was only possible thanks to the use of powerful deep space network (DSN) receivers, located in various places on the surface of the Earth. In...
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Agata Kot-Wasik prof. dr hab. inż.
PeopleAgata Kot-Wasik, born in 1964 in Siedlce, graduated in 1988 from the Faculty of Chemistry, Gdańsk University of Technology in Industrial and Technical Analysis. In 1988-1992 she was employed in the Department of Organic Chemistry. In 1990, she completed postgraduate studies "Instrumental techniques in the traces analysis and Environmental Protection" at GUT, and in 1992 began PhD Studies at the Faculty of Chemistry, GUT, which...
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The ONETEP linear-scaling density functional theory program
PublicationWe 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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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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MEASUREMENT AND ANALYSIS OF ELECTRIC FIELD INTENSITY NEAR SELECTED TRANSMITTERS OF MOBILE TELEPHONY BASE STATIONS
PublicationWireless connectivity has become increasingly common in recent times. Day by day, there are more radiocommunication devices and new ideas for them. In the near future, when the fifth generation networks will be implemented, whose main feature will be continuous wireless communication, we must approach the issue of electric field measurements more and more carefully.
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Application of non-classical operational calculus to indicate hazards in numerical solutions of engineering problems
PublicationThe article addresses the application of non- classical operational calculus to approximative solutions of engineering problems. The engineering-sound examples show that a continuous–discrete problem transformation from differential unequivocal problem to a differential wildcard problem, triggering a change in solution quality. A number of approximative methods are capable to alter both quantitative and qualitative...
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Controlled English Interface for Knowledge Bases
PublicationThis paper describes the approach to interface for OWL Knowledge Bases based on Controlled English that is transformed directly to OWL 2 expressions and back. Two possible modes enable usage of the interface to specify Terminology, World Description as well as Integrity Constrains. Knowledge Base then can be validated against the Integrity Constrains to enable its continuous validation.
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Differential Quadrature Method for Dynamic Buckling of Graphene Sheet Coupled by a Viscoelastic Medium Using Neperian Frequency Based on Nonlocal Elasticity Theory
PublicationIn the present study, the dynamic buckling of the graphene sheet coupled by a viscoelastic matrix was studied. In light of the simplicity of Eringen's non-local continuum theory to considering the nanoscale influences, this theory was employed. Equations of motion and boundary conditions were obtained using Mindlin plate theory by taking nonlinear strains of von Kármán and Hamilton's principle into account. On the other hand, a...
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COMPARISON OF TWO MODELS OF CONDENSATION
PublicationIn the low-pressure part of steam turbine, the state path usually crosses the saturation line in penultimate stages. At least last two stages of this part of turbines operate in two –phase region. The liquid phase in this region in mainly created in the process of homogeneous and heterogeneous condensation. Several observations confirm however, that condensation often occurs earlier than it is predicted by theory i.e. before the...
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Exact resultant equilibrium conditions in the non-linear theory of branching and self-intersecting shells
PublicationWe formulate the exact, resultant equilibrium conditions for the non-linear theory of branching and self-intersecting shells. The conditions are derived by performing direct through-the-thickness integration in the global equilibrium conditions of continuum mechanics. At each regular internal and boundary point of the base surface our exact, local equilibrium equations and dynamic boundary conditions are equivalent, as expected,...
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Scalar and Vector acoustic fields and sources: a new look
PublicationA study of fundamental problems of the wavefields that are the reaction of fluid continuum on two kinds of primary actions in fluid, then on two kinds of elementary point sources, is presented in this paper, based on the assumption of the physical duality of linear fluid mechanics and the formal symmetry of mathematical description. The two fundamental wavefields generated in fluid by physical point sources are discussed in detail,...
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Countries with the highest and the lowest electricity consumption per capita in 1998, kWh / c
Open Research DataFor several years, domestic electricity consumption has been growing (the average annual growth rate of electricity consumption for 2005-2010 is 2.75%). The increase in demand for electricity is related to the continuous development of the Polish economy, the enrichment of society and the growing, year by year, industrial production. It should be noted...
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Ball milling treatment of Mn3O4 regulates electron transfer pathway for peroxymonosulfate activation
PublicationHeterogeneous metal catalysts have attracted considerable interest in advanced oxidation processes (AOPs) for wastewater treatment by activating peroxymonosulfate (PMS). However, it remains challenging to the rational design of efficient reaction pathway for high-performance contaminants removal by regulating the inherent structure of metal oxides. Herein, a high-energy ball milling method was employed to modulate the electronic...
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QUEUE I
EventsFaculty of Applied Physics and Mathematics of Gdańsk Tech invites international students to the next summer school - Quantum and Molecules I (QUEUE I), organized within the ScienceApp project.
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Forced vibrations in a dynamic system that is damped by a mechanism that trans-pass through its singular position
PublicationIn the paper, vibrations of a hybrid multibody-continuous system are investigated. For all the mechanical devices, effective damping methods are crucial in the design process. To obtain it, installation of viscous dampers or elasto-viscous elements is dominant. In the paper, an alternative method is investigated. It is based on modal disparity. To describe the method briefly, when structural damping is present in continuous systems,...
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A convergence result for mountain pass periodic solutions of perturbed Hamiltonian systems
PublicationIn this work, we study second-order Hamiltonian systems under small perturbations. We assume that the main term of the system has a mountain pass structure, but do not suppose any condition on the perturbation. We prove the existence of a periodic solution. Moreover, we show that periodic solutions of perturbed systems converge to periodic solutions of the unperturbed systems if the perturbation tends to zero. The assumption on...
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Simulation of electric hearing - influence of simulation parameters on quality of output signal
PublicationW środowisku programistycznym Matlab stworzono symulację słuchu elektrycznego pacjenta implantowanego. W symulacji zastosowano algorytm przetwarzania wykorzystywany w komercyjnych systemach implantów ślimakowych - CIS (Continuous Interleaved Sampling). W pracy zbadano wpływ ilości kanałów, jak i innych parametrów sygnałów wyjściowych przy zastosowaniu sygału mowy jako sygnału wejściowego symulacji.
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A note on an approximative scheme of finding almost homoclinic solutions for Newtonian systems
PublicationIn this work we will be concerned with the existence of an almost homoclinic solution for a perturbed Newtonian system in a finite dimensional space. It is assumed that a potential is C^1 smooth and its gradient is bounded with respect to a time variable. Moreover, a forcing term is continuous, bounded and squere integrable. We will show that the appproximative scheme due to J. Janczewska for a time periodic potential extends to...
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Generalized Taylor formula and shell structures for the analysis of the interaction between geosythetics and engineering structures of transportation lines
PublicationThe analysis of the interaction between geosynthetics and engineering structures (e.g. railroad bed, soil foundation, pipeline) assumes that the geosynthetic form elastic membranes or shell laid on different types of foundations. The mathematical description of that problems in continuous domain employs Laplace operator Δ or d’Alembert operator □. In this paper we demonstrate the analysis based on generalize Taylor formula, and...
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A Note on Reduced Strain Gradient Elasticity
PublicationWe discuss the particular class of strain-gradient elastic material models which we called the reduced or degenerated strain-gradient elasticity. For this class the strain energy density depends on functions which have different differential properties in different spatial directions. As an example of such media we consider the continual models of pantographic beam lattices and smectic and columnar liquid crystals.
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Alhassan Ali Ahmed
PeopleAlhassan Ali Ahmed BSc of pharmacy, MSc in Bioinformatics and Biotechnology, and currently doing his PhD in Bioinformatics and Machine Learning. Alhassan has considerable experience in the pharmaceutical industry as he worked before in different positions such as; Community pharmacist, Medical advisor, Antibiotics production specialist, Quality assurance specialist, Key account manager for Immunotherapeutic medications, and currently,...
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Whirling system of water exchangein breeding pools
PublicationTo 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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Long-term comparative evaluation of an acoustic climate in selected schools before and after the acoustic treatment
PublicationThe results of long-term continuous noise measurements in two selected schools are presented in the paper. Noise characteristics were measured continuously there for approximately 16 months. Measurements started eight months prior to the acoustic treatment of the school corridors of both schools. An evaluation of the acoustic climates in both schools, before and after the acoustic treatment, was performed based on comparison of...
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Decisional DNA for modeling and reuse of experiential clinical assessments in breast cancer diagnosis and treatment
PublicationClinical Decision Support Systems (CDSS) are active knowledge resources that use patient data to generate case specific advice. The fast pace of change of clinical knowledge imposes to CDSS the continuous update of the domain knowledge and decision criteria. Traditional approaches require costly tedious manual maintenance of the CDSS knowledge bases and repositories. Often, such an effort cannot be assumed by medical teams, hence...
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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublicationThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Monomeric Triphosphinoboranes: Intramolecular Lewis Acid–Base Interactions between Boron and Phosphorus Atoms
PublicationHerein, we present the synthesis of the first fully characterized monomeric triphosphinoboranes. The simple reaction of boron tribromide with three equivalents of bulky lithium phosphide tBu2PLi yielded triphosphinoborane (tBu2P)3B. Triphosphinoboranes with diversified phosphanyl substituents were obtained via a two-step reaction, in which isolable bromodiphosphinoborane (tBu2P)2BBr is first formed and then reacts with one equivalent...
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Application of a catalytic combustion sensor (Pellistor) for the monitoring of the explosiveness of a hydrogen-air mixture in the upper explosive limit range
PublicationA new technique is presented for continuous measurements of hydrogen contamination by air in the upper explosive limit range. It is based on the application of a catalytic combustion sensor placed in a cell through which the tested sample passes. The air content is the function of the quantity of formed heat during catalytic combustion of hydrogen inside the sensor. There is the possibility of using the method in industrial installations...
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Wybrane problemy plastyczności w płaskim ośrodku mikropolarnym
PublicationW pracy analizuje się sprężysto-plastyczny płaski ośrodek mikropolarny. Do rozwiązań równań plastyczności wykorzystuje się technikę Closest Point Projection Method. Przedstawiono przykład numeryczny w płaskim stanie naprężenia, zasygnalizowano problem lokalizacji w zadaniach z osłabieniem materiału.
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublicationThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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Strongly anisotropic surface elasticity and antiplane surface waves
PublicationWithin the new model of surface elasticity, the propagation of anti-plane surface waves is discussed. For the proposed model, the surface strain energy depends on surface stretching and on changing of curvature along a preferred direction. From the continuum mechanics point of view, the model describes finite deformations of an elastic solid with an elastic membrane attached on its boundary reinforced by a family of aligned elastic...
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Water currents in Głębinka Passage in late spring of 1975
Open Research DataData set contains the results of the field measurements of horizontal water currents carried out in the Głębinka Passage in Puck Bay (Southern Baltic, Poland) in 1975 by Department of Physical Oceanography (Institute Oceanography, University of Gdańsk). Głębinka Passage is a narrow strait playing crucial role in water exchange between shallow and deep...
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Energy, water detailed usage. Living lab testing for sustainable urban food-water-energy cycle.
Open Research DataData set contains detailed, continuous measurements of the usage of water and electrical energy (AC power) in an experimental facility set up in a scientific laboratory (Laboratorium im. B.Niemkiewicza) at the Faculty of Mechanical Engineering and Ocean Technology of the Gdansk University of Technology. The test bed was established in co-operation...
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The Russian Federation in European Union Programmes
PublicationSince the early 1990s, the European Union has been supporting socio-economic transformations in the former Soviet Union states, including the Russian Federation. Initially, this assistance was provided in the framework of the TACIS Programme, offering long-term, non-repayable aid. In 1991–2006 Russia received EUR 2.7bn for the restructuring of the state enterprise sector, establishment of private companies, state administration...
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Towards Contactless, Hand Gestures-Based Control of Devices
PublicationGesture-based intuitive interactions with electronic devices can be an important part of smart home systems. In this paper, we adapt the contactless linear gesture sensor for the navigation of smart lighting system. Set of handled gestures allow to propose two methods of active light source selection, continuous dimming, and turning on and off based on discrete gestures. The average gesture recognition accuracy was 97.58% in the...
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Detection of Delamination in Laminate Wind Turbine Blades Using One-Dimensional Wavelet Analysis of Modal Responses
PublicationThis paper demonstrates the effectiveness of a nondestructive diagnostic technique used to determine the location and size of delamination in laminated coatings of wind turbine blades. This is realized based on results of numerical and experimental investigations obtained by the use of the finite element method (FEM) and laser scanning vibrometry (LSV). The proposed method is based on the one-dimensional continuous wavelet transform...
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Energy, water detailed usage. Living lab testing for sustainable urban food-water-energy cycle. Jan. 2022
Open Research DataData set contains detailed, continuous measurements of the usage of water and electrical energy (AC power) in an experimental facility set up in a scientific laboratory (Laboratorium im. B.Niemkiewicza) at the Faculty of Mechanical Engineering and Ocean Technology of the Gdansk University of Technology. The test bed was established in co-operation...
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Energy, water detailed usage. Living lab testing for sustainable urban food-water-energy cycle. Dec. 2021
Open Research DataData set contains detailed, continuous measurements of the usage of water and electrical energy (AC power) in an experimental facility set up in a scientific laboratory (Laboratorium im. B.Niemkiewicza) at the Faculty of Mechanical Engineering and Ocean Technology of the Gdansk University of Technology. The test bed was established in co-operation...
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Road noise mapping in the city area: measurements compared to model-based estimations
PublicationThe paper presents an approach to the verification of noise prediction models in selected localization in the city of Gdansk. The experiments described include a comparison between environmentalmeasurement results performed in the terrain and the noise level prediction results. The NMPB-96 (Nouvelle Méthode de Prévision du Bruit) and Harmonoise models outcomes provide the subject ofthe analysis. The proposed solution of continuous...
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Application of the laser diode with central wavelength 975 nm for the therapy of neurofibroma and hemangiomas
PublicationThis paper presents newly developed dermatological laser (with central wavelength 975 nm) for application in therapies requiring deep penetration of tissue, e.g. cutaneous (dermal) neurofibroma (Recklinghausen disease) and hemangiomas. This laser can work either in pulse or continues wave mode. Laser radiation is transmitted toward the application region by optical fiber with a diameter of 0.6 mm. The compact design of the laser...