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Search results for: MULTI-PARTY COMPUTATION
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
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Improvement of the Treatment of Loop Structures in the UNRES Force Field by Inclusion of Coupling between Backbone- and Side-Chain-Local Conformational States
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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Simulation of the Opening and Closing of Hsp70 Chaperones by Coarse-Grained Molecular Dynamics
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Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublicationDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublicationThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Some Aspects of Designing Nozzle Segments of Axial Microturbines,
PublicationIn the paper a multi-stage micro-turbine with partial admission of all the stages is described in detail and the results of the numerical calculations and experimental investigations are presented, followed by an appropriate discussion and conclusions.
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Paweł Rościszewski dr inż.
PeoplePaweł Rościszewski received his PhD in Computer Science at Gdańsk University of Technology in 2018 based on PhD thesis entitled: "Optimization of hybrid parallel application execution in heterogeneous high performance computing systems considering execution time and power consumption". Currently, he is an Assistant Professor at the Faculty of Electronics, Telecommunications and Informatics, Gdańsk University of Technology, Poland....
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Błażej Prusak dr hab.
PeopleBłażej Prusak is Head of the Department of Finance at the Faculty of Management and Economics, Gdansk University of Technology and Editor-in-Chief of the journal Research on Enterprise in Modern Economy - theory and practice (REME), as well as a member of editorial boards of such journals as Intellectual Economics; Space. Economics. Society; Academy of Management. He is the author or co-author of several scientific monographs including:...
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Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization
PublicationWith the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature...
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Resilience of 5G Mobile Communication Systems to Massive Disruptions
PublicationThis chapter discusses vital techniques to enhance the resilience of 5G systems. It starts with dependability assessment of 5G networks. Next, it describes (a) the frequency fallback technique to improve availability and survivability of 5G services, (b) segment interleaving scheme to enhance communications resilience between base stations and the remaining part of the network and (c) multi-operator protection to address the resilience...
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The youth in polish legations and government
PublicationUntil the 2015 elections, youth policy in Poland was treated as a separate domain. There is no uniform legal basis concerned with the matters of young people. Youth rights are dealt with in several articles of the Constitution of the Republic of Poland as well as a number of Acts: on Public Administration Branches, on the Education System, on Higher Education, on Employment Promotion and Labour Market Institutions, on NFZ General...
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Wielokryterialne Wspomaganie decyzji środowiskowych przy wydobywaniu węglowodorów z formacji łupkowych
PublicationPoszukiwanie i eksploatacja gazu z formacji łupkowych wymaga zidentyfikowania i uwzględnienia wielu czynników i uwarunkowań geologiczno-górniczych, ekonomiczno-finansowych, prawnych oraz szeroko rozumianych aspektów przestrzenno-środowiskowych. Poruszane zagadnienia prowadzą do zidentyfikowania problemów decyzyjnych, które mogą pojawiać się przy eksploatacji gazu z łupków, a które wiążą się z intensywnym korzystaniem z zasobów...
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Computer controlled systems - 2022/2023
e-Learning Coursesmateriały wspierające wykład na studiach II stopnia na kierunku ACR pod tytułem komputerowe systemy automatyki 1. Computer system – controlled plant interfacing technique; simple interfacing and with both side acknowledgement; ideas, algorithms, acknowledge passing. 2. Methods of acknowledgement passing: software checking and passing, using interrupt techniques, using readiness checking (ready – wait lines). The best solution...
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CCS-lecture-2023-2024
e-Learning Coursesmateriały wspierające wykład na studiach II stopnia na kierunku ACR pod tytułem komputerowe systemy automatyki 1. Computer system – controlled plant interfacing technique; simple interfacing and with both side acknowledgement; ideas, algorithms, acknowledge passing. 2. Methods of acknowledgement passing: software checking and passing, using interrupt techniques, using readiness checking (ready – wait lines). The best solution optimization...
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OPUS 03094 New LMA multi-ring core active optical fibers for ultra-wideband emission in the eye-safe range
ProjectsProject realized in Politechnika Białostocka according to 2020/37/B/ST7/03094 agreement from 2021-02-01
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Client-side versus server-side geographic data processing performance comparison: Data and code
PublicationThe data and code presented in this article are related to the research article entitled “Analysis of Server-side and Client-side Web-GIS data processing methods on the example of JTS and JSTS using open data from OSM and Geoportal” (Kulawiak et al., 2019). The provided 12 datasets include multi-point and multi-polygon data of different scales and volumes, representing real-world geographic features. The datasets cover the area...
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Conception of interactive information and decision support system - model and evaluation
PublicationThis article presents conception of interactive information and decision support system for urban and industrial air quality management. The emphasis of the project is on real-time analysis and multi-media information, and support of distributed and mobile clients through the Internet.
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Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules
PublicationWe present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term...
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Earth wires currents calculation by tableau analysis
PublicationThe paper presents a new method to compute a phase-to-earth fault current distribution in overhead transmission line. The method is based on the tableau analysis of an unbalanced, multi-wire model of a transmission line. It allows for the calculation of current distribution in overhead earth wires along the transmission line. Additionally, it may be used to calculate currents in a tower’s earthing system as well as voltages over...
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Corrigendum to “An investigation on residual stress and fatigue life assessment of T-shape welded joints” [Eng. Fail. Anal. 141 (2022) 106685]
PublicationThis paper aims to quantitatively evaluate the residual stress and fatigue life of T-type welded joints with a multi-pass weld in different direction. The main research objectives of the experimental test were to test the residual stress by changing direction along with multiple wielding passes and determine the fatigue life of the welded joints. The result shows that compressive residual stress increases in the sample gradually...
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An investigation on residual stress and fatigue life assessment of T-shape welded joints
PublicationThis paper aims to quantitatively evaluate the residual stress and fatigue life of T-type welded joints with a multi-pass weld in different direction. The main research objectives of the experimental test were to test the residual stress by changing direction along with multiple wielding passes and determine the fatigue life of the welded joints. The result shows that compressive residual stress increases in the sample gradually...
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Design space reduction and variable-fidelity EM simulations for feasible Pareto optimization of antennas
PublicationA computationally efficient procedure for multi-objective optimization of antenna structures is presented. In our approach, a response surface approximation (RSA) model created from sampled coarse-discretization EM antenna simulations is utilized to yield an initial set of Pareto-optimal designs using a multi-objective evolutionary algorithm. The final Pareto front representation for the high-fidelity model is obtained using surrogate-based...
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Zero-knowledge convincing protocol on quantum bit is impossible
PublicationIt is one of fundamental features of quantum formalism that o n one hand it provides a new infor- mation processing resources and on the other hand puts funda mental constraints on the processing of quantum information implying “no-go” theorems for cloni ng [1–3], bit commitment [4, 5] and deleting [6] in quantum theory. Here we ask about possibilit y of “zero knowledge” scenario which, for its simplicity, can be considered as...
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thestats: An Open-Data R Package for Exploring Turkish Higher Education Statistics
PublicationThere are open datasets available for official statistics, finance, education, and a variety of other domains. The open datasets are published by third-party vendors as well as official authorities. For example, The Turkish Higher Education Council maintains a web portal dedicated to higher education in Türkiye. Detailed datasets about universities, faculties, and departments can be obtained from the portal. Using the data provided...
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User experience evaluation study on the quality of 1K, 2K, and 4K H.265/HEVC video content
PublicationNowadays, most content creators focus on distributing rich media at the highest possible resolution. Currently, the majority of sold consoles, media players, computer hardware, as well as displays and TVs are advertised as 4K-compatible. The same trend is observed in the case of popular online streaming services and terrestrial TV broadcasts. Generally speaking, it is assumed that higher bitrates provide higher subjective judgements....
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L'industria e la Storia. La lezione di Giorgio Mori
PublicationThe wide contribution of Giorgio Mori for a better understanding of the long-term historical relationships between history and industry is the focus of this chapter. By analysing the long list of books and articles written all along his scientific and academic life it is possible to trace a sort of fil rouge that permits to appreciate the huge effort made by this scholar in offering a fresh and never banal interpretation of the...
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Fundamentals of Data-Driven Surrogate Modeling
PublicationThe primary topic of the book is surrogate modeling and surrogate-based design of high-frequency structures. The purpose of the first two chapters is to provide the reader with an overview of the two most important classes of modeling methods, data-driven (or approx-imation), as well as physics-based ones. These are covered in Chap-ters 1 and 2, respectively. The remaining parts of the book give an exposition of the specific aspects...
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Estimation of fracture toughness and shear yield stress of orthotropic materials in cutting with rotating tools
PublicationThe cutting force is an energetic effect of splitting material, and might be considered from a point of view of modern fracture mechanics. Forecasting of the shear plane angle in cutting broaden possibilities for modelling of the cutting process even for thin uncut chips. Such mathematical model has been developed here for description of the orthotropic materials’ cutting on the base of fracture theory, and includes work of separation...
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Fluid–Structure Interaction methods for the progressive anatomical and artificial aortic valve stenosis
PublicationCardiovascular system diseases, as aortic valve stenosis, are the main cause of mortality and morbidity among patients. There is still a room for enhancement of the diagnostic and therapeutic procedures, which will lead to improvement of the treatment. One of the remedies are the computer tools to support the medical diagnoses and prostheses design. The development of a procedure for modeling the aortic valves: anatomical tricuspid...
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FDTD Method for Electromagnetic Simulations in Media Described by Time-Fractional Constitutive Relations
PublicationIn this paper, the finite-difference time-domain (FDTD) method is derived for electromagnetic simulations in media described by the time-fractional (TF) constitutive relations. TF Maxwell’s equations are derived based on these constitutive relations and the Grünwald–Letnikov definition of a fractional derivative. Then the FDTD algorithm, which includes memory effects and energy dissipation of the considered media, is introduced....
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A New Type of Macro-Elements for Efficient Two-Dimensional FEM Analysis
PublicationThis letter deals with a model order reduction technique applicable for driven and eigenvalue problems solved using the finite element method (FEM). It allows one to efficiently compute electromagnetic parameters of structures comprising small features that require strong local mesh refinement. The subdomains of very fine mesh are separated from the global domain as so called macro-elements that undergo model reduction. The macro-elements...
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Analysis of unsteady flow forces on the thermowell of steam temperature sensor
PublicationIn this paper, 3D numerical analysis of unsteady flow forces acting on the measuring sheath of steam temperature is presented. According to that purpose, the CFD (Computation Fluid Dynamic [1]) approach has been used. The nonstationary of fluid acting on the measuring sheath such as: Strouhal frequency, amplitude of pressure, structure of vortex, peak of pressure, field of pressure, field of velocity etc. are studied analytically...
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Implementation of Extended Kalman Filter with Optimized Execution Time for Sensorless Control of a PMSM Using ARM Cortex-M3 Microcontroller
PublicationThis paper addresses the implementation and optimization of an Extended Kalman Filter (EKF) for the Permanent Magnet Synchronous Motor (PMSM) sensorless control using an ARM Cortex-M3 microcontroller. A various optimization levels based on arithmetic calculation reduction was implemented in ARM Cortex-M3 microcontroller. The execution time of EKF estimator was reduced from 260.4 μs to 37.7 μs without loss of accuracy. To further...
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Simulation of Wave Propagation in Media Described by Fractional-Order Models
PublicationIn this paper, algorithms for simulation of the wave propagation in electromagnetic media described by fractional-order (FO) models (FOMs) are presented. Initially, fractional calculus and FO Maxwell's equations are introduced. The problem of the wave propagation is formulated for media described by FOMs. Then, algorithms for simulation of the non-monochromatic wave propagation are presented which employ computations in the time...
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Stability analysis of interconnected discrete-time fractional-order LTI state-space systems
PublicationIn this paper, a stability analysis of interconnected discrete-time fractional-order (FO) linear time-invariant (LTI) state-space systems is presented. A new system is formed by interconnecting given FO systems using cascade, feedback, parallel interconnections. The stability requirement for such a system is that all zeros of a non-polynomial characteristic equation must be within the unit circle on the complex z-plane. The obtained...
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A comparative analysis of methods and tools for low impact development (LID) site selection
PublicationThe site selection for Low Impact Development (LID) practices is a significant process. It affects the effectiveness of LID in controlling stormwater surface runoff, volume, flow rate, and infiltration. This research paper presents a comprehensive review of various methods used for LID site selection. It starts by introducing different methods and tools. Three main methods: index-based methods, GIS-based multi-criteria decision...
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Impact of Volcanic Eruptions on the Occurrence of PAHs Compounds in the Aquatic Ecosystem of the Southern Part of West Spitsbergen (Hornsund Fjord, Svalbard)
PublicationThe paper presents changes in concentration levels of dioxin-like compounds that can be observed over the course of four study seasons in water samples collected from the Arctic watershed of Svalbard. The conducted analysis involved anthropogenic and natural factors that may affect the concentration of PAHs in the study samples of water. An attempt is made to indicate the emission source of the compounds being deposited and to...
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Ab Initio Study of the Electronic Spectrum of 7-Hydroxyquinoline
PublicationThe electronic spectrum of 7-hydroxyquinoline has been studied by using ab initio Multi-State Multi-Reference Møller-Plesset Second-Order Perturbation Theory (MSMRMP2). The energy range up to 6.5 eV is taken into consideration. The lowest π–π* transition is calculated to have an energy of 3.65 eV in good agreement with experimental data. Several other π–π* transitions are predicted to have excitation energies of 4.93, 5.20, 5.47,...
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Three-objective antenna optimization by means of kriging surrogates and domain segmentation
PublicationIn this paper, an optimization framework for multi-objective design of antenna structures is discussed which exploits data-driven surrogates, a multi-objective evolutionary algorithm, response correction techniques for design refinement, as well as generalized domain segmentation. The last mechanism is introduced to constrain the design space region subjected to sampling, which permits reduction of the number of training data samples...
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Shallow Water Communication with an Object Buried in Bottom Sediments
PublicationUnderwater acoustic communications (UAC) in shallow water applications is a very difficult task. This task becomes even more difficult when there is a need to ensure reliable communication with an object buried in bottom sediments. The article presents a simulation of an acoustic transmission channel in conditions of strong multi-path propagation to an object buried in bottom sediments. The impulse response method was used, supported...
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Perspectives of Telematics Implementation in Tri-City Transport Systems Management and Planning
PublicationIn 2010 the City of Gdynia applied for match funding the project ''Implementation of the Integrated Traffic Management System TRISTAR in Tri-City" under the Operational Programme Infrastructure and Environment. This year the project has been placed on a list approved by the Ministry of Infrastructure. Tri-City proceeds with a tender for the implementation of the system. The project will be implemented in key elements are included...
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Evolutionary Sets Of Safe Ship Trajectories: A New Approach To Collision Avoidance
PublicationThe paper introduces a new method of solving multi-ship encounter situations for both open waters and restricted water regions. The method, called evolutionary sets of safe trajectories combines some of the assumptions of game theory with evolutionary programming and aims to find optimal set of safe trajectories of all ships involved in an encounter situation. In a two-ship encounter situation it enables the operator of an on-board...
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Determination of pharmaceuticals in fish: method optimization and occurrence in different species from Mediterranean rivers
PublicationThe multi-residue analytical method developed, based on accelerated solvent extraction, gel permeation chromatography purification and UPLC-MS/MS analysis allowed the simultaneous determination of 21 pharmaceuticals. Recoveries obtained for most of the target compounds were higher than 50%. The application of UPLC-MS/MS operating in the MRM mode, with two transitions monitored for each compound, provided good sensitivity and selectivity....
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Revitalisation - Architectural and urban project ORUNIA UPDATE Grupa K. Piątkowska, J. Martyniuk Pęczek 2021/22
e-Learning CoursesORUNIA - UPDATE - architectural and urban revitalization of Orunia areas in the area of Sandomierska, Równa, Głuche and Przy Torze Streets. Creation of a new, multi-functional city space. Development of a master plan for a district indicated by the city that requires the development of a revitalization strategy, designing a new architectural and urban structure with a complex function, development of a selected fragment of...
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Predicting the peak structural displacement preventing pounding of buildings during earthquakes
PublicationThe aim of the present paper is to verify the effectiveness of the artificial neural network (ANN) in predicting the peak lateral displacement of multi-story building during earthquakes, based on the peak ground acceleration (PGA) and building parameters. For the purpose of the study, the lumped-mass multi-degree-of-freedom structural model and different earthquake records have been considered. Firstly, values of stories mass and...