Wyniki wyszukiwania dla: LINEAR-SCALING
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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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Extended phase diagram of RNiC2 family: Linear scaling of the Peierls temperature
PublikacjaPhysical properties for the late-lanthanide-based RNiC2 (R = Dy, Ho, Er, and Tm) ternary compounds are reported. All the compounds show antiferromagnetic ground state with the Néel temperature ranging from 3.4 K for HoNiC2 to 8.5 K for ErNiC2. The results of the transport and galvanomagnetic properties confirm a charge density wave state at and above room temperature with transition temperatures TCDW = 284, 335, 366, and 394 K for...
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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublikacjaWe report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...
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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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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublikacjaWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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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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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Dane BadawczeThis dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
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Efficiency of linear and non-linear classifiers for gas identification from electrocatalytic gas sensor
PublikacjaElectrocatalytic gas sensors belong to the family of electrochemical solid state sensors. Their responses are acquired in the form of I-V plots as a result of application of cyclic voltammetry technique. In order to obtain information about the type of measured gas the multivariate data analysis and pattern classification techniques can be employed. However, there is a lack of information in literature about application of such...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity 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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Chemically Selective Alternatives to Photoferroelectrics for Polarization-Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes
PublikacjaLinear-scaling density functional theory simulation of methylated imogolite nanotubes (NTs) elucidates the interplay between wall-polarization, bands separation, charge-transfer excitation, and tunable electrostatics inside and outside the NT-cavity. The results suggest that integration of polarization-enhanced selective photocatalysis and chemical separation into one overall dipole-free material should be possible.
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Explicit solvent repulsive scaling replica exchange molecular dynamics ( RS‐REMD ) in molecular modeling of protein‐glycosaminoglycan complexes
PublikacjaGlycosaminoglcyans (GAGs), linear anionic periodic polysaccharides, are crucial for many biologically relevant functions in the extracellular matrix. By interacting with proteins GAGs mediate processes such as cancer development, cell proliferation and the onset of neurodegenerative diseases. Despite this eminent importance of GAGs, they still represent a limited focus for the computational community in comparison to other classes...
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Multiple output CMOS current amplifier
PublikacjaIn this paper the multiple output current amplifier basic cell is proposed. The triple output current mirror and current follower circuit are described in detail. The cell consists of a split nMOS differential pair and accompanying biasing current sources. It is suitable for low voltage operation and exhibits highly linear DC response. Through cell devices scaling, not only unity, but also any current gains are achievable. As...
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Stability analysis of nanobeams in hygrothermal environment based on a nonlocal strain gradient Timoshenko beam model under nonlinear thermal field
PublikacjaThis article is dedicated to analyzing the buckling behavior of nanobeam subjected to hygrothermal environments based on the principle of the Timoshenko beam theory. The hygroscopic environment has been considered as a linear stress field model, while the thermal environment is assumed to be a nonlinear stress field based on the Murnaghan model. The size-dependent effect of the nanobeam is captured by the nonlocal strain gradient...
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Low-fidelity model considerations for simulation-based optimisation of miniaturised wideband antennas
PublikacjaHere, variable-fidelity electromagnetic (EM)-based design optimisation of miniaturised antennas is discussed. The authors focus on an appropriate selection of discretisation density of the low-fidelity EM model, which results in good performance of the optimisation algorithm in terms of its computational complexity and reliability. Trust-region gradient search with low-fidelity model corrected by means of non-linear frequency scaling...
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Charge density wave and large nonsaturating magnetoresistance in YNiC2 and LuNiC2
PublikacjaWe report a study of physical properties of two quasi-low-dimensional metals YNiC2 and LuNiC2 including the investigation of transport, magnetotransport, galvanomagnetic, and specific heat properties. In YNiC2 we reveal two subsequent transitions associated with the formation of weakly coupled charge density wave at TCDW=318K and its locking in with the lattice at T1=275K. These characteristic temperatures follow the previously...
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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublikacjaAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublikacjaThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Performance assessment of OpenMP constructs and benchmarks using modern compilers and multi-core CPUs
PublikacjaConsidering ongoing developments of both modern CPUs, especially in the context of increasing numbers of cores, cache memory and architectures as well as compilers there is a constant need for benchmarking representative and frequently run workloads. The key metric is speed-up as the computational power of modern CPUs stems mainly from using multiple cores. In this paper, we show and discuss results from running codes such as:...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Electrochemistry from first-principles in the grand canonical ensemble
PublikacjaProgress in electrochemical technologies, such as automotive batteries, supercapacitors, and fuel cells, depends greatly on developing improved charged interfaces between electrodes and electrolytes. The rational development of such interfaces can benefit from the atomistic understanding of the materials involved by first-principles quantum mechanical simulations with Density Functional Theory (DFT). However, such simulations are...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublikacjaWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublikacjaDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
PublikacjaStatistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic photovoltaics (OPVs) devices. In particular a new series of polymers based on PBTZT-stat-BDTT-8, recently developed by Merck, offers high solubility in different solvents, and a high power conversion efficiency (PCE) in different device architectures. Although it is known that the electronic properties of these...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Scaling of numbers in residue arithmetic with the flexible selection of scaling factor
PublikacjaA scaling technique of numbers in resudue arithmetic with the flexible selection of the scaling factor is presented. The required scaling factor can be selected from the set of moduli products of the Residue Number System (RNS) base. By permutation of moduli of the number system base it is possible to create many auxilliary Mixed-Radix Systems associated with the given RNS with respect to the base, but they have different sets...
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Scaling of signed residue numbers with mixed-radix conversion in FPGA with extended scaling factor selection
PublikacjaA scaling technique of signed residue numbers in FPGA is proposed. The technique is based on conversion of residue numbers to the Mixed-Radix System (MRS). The scaling factor is assumed to be a moduli product from the Residue Number System (RNS) base. Scaling is performed by scaling of MRS terms, the subsequent generation of residue representations of scaled terms, binary addition of these representations and generation of residues...
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Inverse surrogate modeling for low-cost geometry scaling of microwave and antenna structures
PublikacjaPurpose–The purpose of this paper is to investigate strategies for expedited dimension scaling ofelectromagnetic (EM)-simulated microwave and antenna structures, exploiting the concept of variable-fidelity inverse surrogate modeling.Design/methodology/approach–A fast inverse surrogate modeling technique is described fordimension scaling of microwave and antenna structures. The model is established using referencedesigns obtained...
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At the Limits of Criticality-Based Quantum Metrology: Apparent Super-Heisenberg Scaling Revisited
PublikacjaWe address the question of whether the super-Heisenberg scaling for quantum estimation is indeed realizable. We unify the results of two approaches. In the first one, the original system is compared with its copy rotated by the parameter-dependent dynamics. If the parameter is coupled to the one-body part of the Hamiltonian, the precision of its estimation is known to scale at most as N−1 (Heisenberg scaling) in terms of the number...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe 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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Experimental research on evolutionary path planning algorithm with fitness function scaling for collision scenarios
PublikacjaThis article presents typical ship collision scenarios, simulated using the evolutionary path planning system and analyses the impact of the fitness function scaling on the quality of the solution. The function scaling decreases the selective pressure, which facilitates leaving the local optimum in the calculation process and further exploration of the solution space. The performed investigations have proved that the use of scaling...
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Pipelined sceling of signed residue numbers with the mixed-radix conversion in the programmable gate array
PublikacjaIn this work a scaling technique of signed residue numbers is proposed. The method is based on conversion to the Mixed-Radix System (MRS) adapted for the FPGA implementation. The scaling factor is assumed to be a moduli product from the Residue Number System (RNS) base. Scaling is performed by scaling of terms of the mixed-radix expansion, generation of residue reprezentation of scaled terms, binary addition of these representations...
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Comprehensive Comparison of a Few Variants of Cluster Analysis as Data Mining Tool in Supporting Environmental Management
PublikacjaA few variants of hierarchical cluster analysis (CA) as tool of assessment of multidimensional similarity in environmental dataset are compared. The dataset consisted of analytical results of determination of metals (Na, K, Ca, Sc, Fe, Co, Zn, As, Br, Rb, Mo, Sb, Cs, Ba, La, Ce, Sm, Hf and Th) in ambient air dried and kept alive, by the means of hydroponics, moss baskets collected in 12 locations on the area of Tricity (Poland)....
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Rapid dimension scaling of triple-band antennas by means of inverse surrogate modeling
PublikacjaGeometry scaling of antennas, i.e., finding optimum dimensions of the structure for given operating conditions and material parameters is an important yet challenging problem. In this paper, we discuss fast dimension scaling of triple-band antennas with respect to operating frequencies. We adopt the inverse surrogate modeling approach where the surrogate model is a function of the three operating frequencies of the antenna and...
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Flow structure, heat transfer and scaling analysis in the case of thermo-magnetic convection in a differentially heated cylindrical enclosure
PublikacjaThe experimental, numerical and scaling analysis in the case of thermo-magnetic convection in a thermosyphon-like enclosure filled with a paramagnetic fluid is presented. Visualization of temperature field together with the numerical simulation gave an information about the flow structure, which indicated “finger-like” structures of hot and cold streams advecting each other. Their number depended on the Rayleigh number and also...
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Design of Microstrip UWB Balun Using Quasi-TEM Approach Aided by the Artificial Neural Network
PublikacjaThe design procedure for UWB balun realized in the microstrip technology is proposed in the paper. The procedure applies Artificial Neural Network which corrects the dimensions of the approximate design found by appropriate scaling of the dimensions of the prototype. The scale coefficients for longitudinal and transverse dimensions of microstrip lines are determined from electromagnetic modeling based on transmission line equations....
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Derivation of the scaling laws used in geotechnical centrifuge modelling-application of dimensional analysis and Buckingham Π theorem
PublikacjaGeotechnical centrifuge modelling has been a world-wide used technology in physical tests. In this paper a derivation of scaling laws by dimensional analysis for the centrifugal modelling is presented. Basic principles of centrifuge modelling are described. Scaling laws for slow events like consolidation and fast events like dynamic loads are shown. The differences in scale factors for both processes are noticed. The aim of this...
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Low-energy positron scattering from gas-phase benzene
PublikacjaIn this paper we are presenting calculations of the elastic cross section of positrons with gas-phase benzene for the energy range from 0.25 eV to 9.0 eV. The calculations are done with the molecular R-matrix method for positron-scattering from poly-atomic molecules using a scaling factor to scale the electron-positron interaction. The scaling factor influences the position of the poles of the R-matrix. We adjust the scaling factor...
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Fast geometry scaling of UWB band-notch antennas
PublikacjaImplementation of band-notch capability plays an important role in the design of ultra-wideband (UWB) antennas. At the same time, appropriate sizing of antenna geometry parameters in order to precisely allocate the notch at the required frequency as well as to ensure sufficient reflection level is quite challenging and has to be based—for reliability reasons—on full-wave electromagnetic (EM) simulations of the structure. In this...
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Expedited two-objective dimension scaling of compact microwave passives using surrogate models
PublikacjaGeometry scaling of compact microwave structures is a challenging problem because of complex relationships between the physical dimensions and electrical characteristics, mostly caused by considerable cross-couplings in densely arranged layouts. Here, a procedure for expedited dimension scaling of compact microwave couplers with respect to two independent criteria has been presented. Our approach involves inverse surrogate models...
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Fast surrogate-assisted frequency scaling of planar antennas with circular polarisation
PublikacjaIn this work, the problem of computationally efficient frequency scaling (re-design) of circular polarisation antennas is addressed using surrogate-assisted techniques. The task is challenging and requires the identification of the optimum geometry parameters to enable the operation of the re-designed structure at a selected (required) centre frequency. This involves handling several performance figures such as the antenna gain,...
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Low-cost and reliable geometry scaling of compact microstrip couplers with respect to operating frequency, power split ratio, and dielectric substrate parameters
PublikacjaA technique for rapid re-design of miniaturised microstrip couplers with respect to operating conditions as well as material parameters of the dielectric substrate is proposed. The dimension scaling process is based on a set of pre-optimised reference designs, obtained for an equivalent circuit model of the coupler at hand. The reference designs are utilised to construct an inverse surrogate model which – upon suitable correction...
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Fast geometry scaling of miniaturized microwave couplers with power split correction
PublikacjaRedesigning a microwave circuit for various operating conditions is a practically important yet challenging problem. The purpose of this article is development and presentation of a technique for fast geometry scaling of miniaturized microwave couplers with respect to operating frequency. Our approach exploits an inverse surrogate model constructed using several reference designs that are optimized for a set of operating frequencies...
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Rapid Microwave Design Optimization in Frequency Domain Using Adaptive Response Scaling
PublikacjaIn this paper, a novel methodology for cost-efficient microwave design optimization in the frequency domain is proposed. Our technique, referred to as adaptive response scaling (ARS), has been developed for constructing a fast replacement model (surrogate) of the high-fidelity electromagnetic-simulated model of the microwave structure under design using its equivalent circuit (low-fidelity model). The basic principle of ARS is...
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Music Mood Visualization Using Self-Organizing Maps
PublikacjaDue to an increasing amount of music being made available in digital form in the Internet, an automatic organization of music is sought. The paper presents an approach to graphical representation of mood of songs based on Self-Organizing Maps. Parameters describing mood of music are proposed and calculated and then analyzed employing correlation with mood dimensions based on the Multidimensional Scaling. A map is created in which...
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Accelerated Re-Design of Antenna Structures Using Sensitivity-Based Inverse Surrogates
PublikacjaThe paper proposes a novel framework for accelerated re-design (dimension scaling) of antenna structures using inverse surrogates. The major contribution of the work is a sensitivity-based model identification procedure, which permits a significant reduction of the number of reference designs required to render the surrogate. Rigorous formulation of the approach is supplemented by its comprehensive numerical validation using a...
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Comparison of various speech time-scale modificartion methods
PublikacjaThe objective of this work is to investigate the influence of the different time-scale modification (TSM) methods on the quality of the speech stretched up using the designed non-uniform real-time speech time-scale modification algorithm (NU-RTSM). The algorithm provides a combination of the typical TSM algorithm with the vowels, consonants, stutter, transients and silence detectors. Based on the information about the content and...
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Loudness Scaling Tests in Hearing Problems Detection
PublikacjaThe number of people using portable audio players has increased significantly over the recent years. This implies the rise in the number of people having hearing loss problems. Therefore, there is a need to find appropriate procedures that simplify the process of the hearing problem detection. Investigations performed show that audiometric tests may not be sufficient to assess hearing in young people. Contrarily, the obtained results...
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Rapid EM-driven antenna dimension scaling through inverse modeling
PublikacjaIn this letter, a computationally feasible technique for dimension scaling of antenna structures is introduced. The proposed methodology is based on inverse surrogate modeling where the geometry parameters of the antenna structure of interest are explicitly related to the operating frequency. The surrogate model is identified based on a few antenna designs optimized for selected reference frequencies. For the sake of computational...
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Inverse surrogate models for fast geometry scaling of miniaturized dual-band couplers
PublikacjaRe-design of microwave structures for various sets of performance specifications is a challenging task, particularly for compact components where considerable electromagnetic (EM) cross-couplings make the relationships between geometry parameters and the structure responses complex. Here, we address geometry scaling of miniaturized dual-band couplers by means of inverse surrogate modeling. Our approach allows for fast estimation...
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Pure cross-anisotropy for geotechnical elastic potentials
PublikacjaThe pure cross-anisotropy is understood as a special scaling of strain (or stress). The scaled tensor is used as an argument in the elastic stiffness (or compliance). Such anisotropy can be overlaid on the top of any elastic stiffness, in particular on one obtained from an elastic potential with its own stress-induced anisotropy. This superposition does not violate the Second Law. The method can be also applied to other functions...
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Surface effects of network materials based on strain gradient homogenized media
PublikacjaThe asymptotic homogenization of periodic network materials modeled as beam networks is pursued in this contribution, accounting for surface effects arising from the presence of a thin coating on the surface of the structural beam elements of the network. Cauchy and second gradient effective continua are considered and enhanced by the consideration of surface effects. The asymptotic homogenization technique is here extended to...
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Monolithic vs. Microservice Architecture: A Performance and Scalability Evaluation
PublikacjaContext. Since its proclamation in 2012, microservices-based architecture has gained widespread popularity due to its advantages, such as improved availability, fault tolerance, and horizontal scalability, as well as greater software development agility. Motivation. Yet, refactoring a monolith to microservices by smaller businesses and expecting that the migration will bring benefits similar to those reported by top global companies,...
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Receiver-side fingerprinting method based on quaternion sandwich product
PublikacjaIn this paper a new receiver-side fingerprinting method for color images is proposed. The proposed method belongs to the group of Joint Fingerprinting and Decryption (JFD) methods. Each component of the color image is represented as a point in 3D space, which is formed by 3 color channels. Encryption and fingerprinting can be interpreted as rotation, scaling and translation of these points. Calculations are performed using quaternion...
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Rapid simulation-driven design of miniaturised dual-band microwave couplers by means of adaptive response scaling
PublikacjaOne of the major challenges in the design of compact microwave structures is the necessity of simultaneous handling of several objectives and the fact that expensive electromagnetic (EM) analysis is required for their reliable evaluation. Design of multi-band circuits where performance requirements are to be satisfied for several frequencies at the same time is even more difficult. In this work, a computationally efficient design...
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Expedited Geometry Scaling of Compact Microwave Passives by Means of Inverse Surrogate Modeling
PublikacjaIn this paper, the problem of geometry scaling of compact microwave structures is investigated. As opposed to conventional structures (i.e., constructed using uniform transmission lines), re-design of miniaturized circuits (e.g., implemented with artificial transmission lines, ATSs) for different operating frequencies is far from being straightforward due to considerable cross-couplings between the circuit components. Here, we...
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Cost-efficient design optimization of compact patch antennas with improved bandwidth
PublikacjaIn this letter, a surrogate-assisted optimization procedure for fast design of compact patch antennas with enhanced bandwidth is presented. The procedure aims at addressing a fundamental challenge of the design of antenna structures with complex topologies, which is simultaneous adjustment of numerous geometry parameters. The latter is necessary in order to find a truly optimum design and cannot be executed-at the level of high-fidelity...
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublikacjaACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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Low-Cost and Precise Automated Re-Design of Antenna Structures Using Interleaved Geometry Scaling and Gradient-Based Optimization
PublikacjaDesign of contemporary antennas is an intricate endeavor involving multiple stages, among others, tuning of geometry parameters. In particular, re-designing antennas to different operating frequencies, makes parametric optimization imperative to ensure the best achievable system performance. If the center frequency at the current design is distant from the target one, local tuning methods generally fail, whereas global algorithms...
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Fitting the mobile device characteristics to the user's hearing preferences
PublikacjaA method for fitting the mobile computer audio characteristics to the user's hearing preferences is proposed. The process consists of two stages: calibration and dynamics processing. During the calibration phase the user performs a loudness scaling test giving their response regarding the perceived loudness. The dynamics processing made on above basis sets the loudness to the most comfortable level. The processing accounts both...
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Numerical Studies on Propellers in Open Water and behind Hulls aiming to support the Evaluation of Propulsion Tests
PublikacjaA RANS based numerical analysis of propellers can contribute considerably to our understanding of propeller/hull interaction. It may also allow for a review of scaling procedures on results from experimental fluid dynamics (EFD). Using various RANS codes (Fluent, CFX, STAR-CCM+ and FreSCo+) on common test cases the authors first focused on propeller open water (POW) calculations. Next we simulated the propeller hull interaction...
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Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublikacjaParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
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Influence of image transformations and quality degradations on SURF detector efficiency
PublikacjaA method for task-oriented examination of SURF keypoint detector accuracy is presented in the paper. It consists of generating test images, based on a given exemplar, processed by affine transformations: random rotation and scaling, and varying degree of degradations: darkening, blurring, noising, and compression. Details of applied degradation procedure are presented, followed by essentials of SURF-based images matching. A distance...
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A non-uniform real-time speech time-scale stretching method
PublikacjaAn algorithm for non-uniform real-time speech stretching is presented. It provides a combination of typical SOLA algorithm (Synchronous Overlap and Add ) with the vowels, consonants and silence detectors. Based on the information about the content and the estimated value of the rate of speech (ROS), the algorithm adapts the scaling factor value. The ability of real-time speech stretching and the resultant quality of voice were...
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Ocena przydatności mechanizmu RSS do zwiększania wydajności stosu TCP/IP
PublikacjaPrzeprowadzono analizę implementacji stosu TCP/IP w systemach operacyjnych Windows bazujących na jądrze z serii 6.X (Windows Serwer 2008). Dokonano analizy mechanizmu protokolarnego RSS (ang.Receive-side Scaling) pod kątem jego przydatności rozkładania obsługi ruchu sieciowego na wiele procesorów dla ruchu o charakterze połączeniowym (TCP) i bezpołączeniowym (UDP). Oceniono możliwości zwiększenia wydajności przetwarzania strumieni...
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Multidimensional Scaling Analysis Applied to Music Mood Recognition
PublikacjaThe paper presents two experiments aimed at categorizing mood associated with music. Two parts of a listening test were designed and carried out with a group of students, most of whom where users of online social music services. The initial experiment was designed to evaluate the extent to which a given label describes the mood of the particular music excerpt. The second subjective test was conducted to collect the similarity data...
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Use of Sensory Analysis Methods to Evaluate the Odor of Food and Outside Air
PublikacjaSensory analysis is applied in many areas of daily life. It is used to carry out the sensory evaluation of foodstuffs or other products and to evaluate the properties of odors present in the environment. The authors attempt to summarize the knowledge on the classification and application of sensory analysis methods to evaluate the odor nuisance of air, which allows the identification of sensory impressions and determination of...
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A Method of Real-Time Non-uniform Speech Stretching
PublikacjaDeveloped method of real-time non-uniform speech stretching is presented.The proposed solution is based on the well-known SOLA algorithm(Synchronous Overlap and Add). Non-uniform time-scale modification isachieved by the adjustment of time scaling factor values in accordance with thesignal content. Dependently on the speech unit (vowels/consonants), instantaneousrate of speech (ROS), and speech signal presence, values of the scalingfactor...
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Rapid and Reliable Re-Design of Miniaturized Microwave Passives by Means of Concurrent Parameter Scaling and Intermittent Local Tuning
PublikacjaRe-design of microwave passive components for the assumed operating frequencies or substrate parameters is an important yet a tedious process. It requires simultaneous tuning of relevant circuit variables, often over broad ranges thereof, to ensure satisfactory performance of the system. If the operating conditions at the available design are distant from the intended ones, local optimization is typically insufficient, whereas...
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Impact of interface heterogeneity on joint fracture
PublikacjaThe effects of heterogeneities (weak zones in particular) inadhesive joints and their importance on overall fracture propertiesare relatively unknown, but doubtlessly they may be crucial inmany applications. Using a model heterogeneous adhesive bond,represented by a given mixture of regions of strong and weakadhesion, we have studied the influence of interface variabilityon overall fracture energy (global energy release rate)....
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Improving Objective Speech Quality Indicators in Noise Conditions
PublikacjaThis work aims at modifying speech signal samples and test them with objective speech quality indicators after mixing the original signals with noise or with an interfering signal. Modifications that are applied to the signal are related to the Lombard speech characteristics, i.e., pitch shifting, utterance duration changes, vocal tract scaling, manipulation of formants. A set of words and sentences in Polish, recorded in silence,...
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A current-controlled FET
PublikacjaA novel semiconductor device, viz., Horizontally-Split-Drain Current-Controlled Field-Effect Transistor (HSDCCFET) with two control electrodes is proposed in this works. For the sake of brevity, the device can be called a CCFET. Operating principle of the proposed transistor is based on one of the galvanomagnetic phenomena, the Biot-Savart-Laplace law and a Gradual Channel Detachment Effect (GCDE). The transistor is dedicated...
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New approach for the synthesis of Ag3PO4-graphene photocatalysts
PublikacjaA facile and effective plasma sputtering method for the preparation of a visible light active photocatalyst - rhombic dodecahedral silver phosphate Ag3PO4 covered with nanographene (Ag3PO4-GR) with improved stability has been developed. Proposed method allows for the usage of readily available materials for nanographene sputtering and for easy scaling-up. The stability improvement, confirmed by visible light-induced phenol degradation...
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Psychometric properties of the polish version of the job-related affective well-being scale
PublikacjaObjectives: The aim of this study was to verify psychometric properties of the Polish version of the Job-related Affective Well-being Scale (JAWS). Specifically, theoretical 4-factor structure (based on the dimensions of pleasure and arousal) and reliability of the original – 20-item JAWS (van Katwyk et al., 2000) and the shortened – 12-item (Schaufeli and Van Rhenen, 2006) versions were tested. Material and Methods: Two independent...
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Scaled agile framework. Dealing with software process‐related challenges of a financial group with the action research approach
PublikacjaThis article reports on a domain-specific software development venture at Nordea. We explore organizational constraints, challenges, and corrective actions undertaken when scaling the agile development approach of their Core Banking Platform program. The fit and required customizations of the rather complex and rigid SAFe framework in a policy-heavy financial institution are audited against the organic growth of the program. In...
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On low-fidelity models for variable-fidelity simulation-driven design optimization of compact wideband antennas
PublikacjaThe paper addresses simulation-driven design optimization of compact antennas involving variable-fidelity electromagnetic (EM) simulation models. Comprehensive investigations are carried out concerning selection of the coarse model discretization density. The effects of the low-fidelity model setup on the reliability and computational complexity of the optimization process are determined using a benchmark set of three ultra-wideband...
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Fast Multi-Objective Optimization of Narrow-Band Antennas Using RSA Models and Design Space Reduction
PublikacjaComputationally efficient technique for multi-objective design optimization of narrow-band antennas is presented. In our approach, the corrected low-fidelity antenna model (obtained through coarse-discretization EM simulations) is enhanced using frequency scaling and response correction, sampled, and utilized to obtain a fast response surface approximation (RSA) antenna surrogate. The RSA model is constructed in the reduced design space....
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Matrix-based robust joint fingerprinting and decryption method for multicast distribution of multimedia
PublikacjaThis paper addresses the problem of unauthorized redistribution of multimedia content by malicious users (pirates). The solution proposed here is a new joint fingerprinting and decryption method which meets the requirements for both imperceptibility and robustness of fingerprints and scalability in terms of design and distribution of fingerprinted multimedia content. The proposed method uses a simple block cipher based on matrix...
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Review on robust laser light interaction with titania – Patterning, crystallisation and ablation processes
PublikacjaTitanium dioxide is regarded as a very promising semiconducting material that is widely applied in many everyday-use products, devices, and processes. In general, those applications can be divided into energy or environmental categories, where a high conversion rate, and energy and power density are of particular interest. Therefore, many efforts are being put towards the elaboration of novel production routes, and improving the...
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Vessel Energy Requirement Prediction from Acceleration Stage Towing Tests on Scale Models
PublikacjaOne of the most crucial tasks for naval architects is computing the energy required to meet the ship’s operational needs. When predicting a ship’s energy requirements, a series of hull resistance tests on a scale model vessel is carried out in constant speed stages, while the acceleration stage measurements are ignored. Another important factor in seakeeping analysis is the ship’s hydrodynamic added mass. The second law of dynamics...
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Expedited Design Closure of Antennas By Means Of Trust-Region-Based Adaptive Response Scaling
PublikacjaIn the letter, a reliable procedure for expedited design optimization of antenna structures by means of trust-region adaptive response scaling (TR-ARS) is proposed. The presented approach exploits two-level electromagnetic (EM) simulation models. A predicted high-fidelity model response is obtained by applying nonlinear frequency and amplitude correction to the low-fidelity model. The surrogate created this way is iteratively rebuilt...
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Comprehensive dimension scaling of multi-band antennas for operating frequencies and substrate parameters
PublikacjaIn this paper, low-cost and comprehensive redesign of multi-band antennas with respect to the operating frequencies and material parameters of the substrate is presented. Our approach exploits an inverse surrogate model identified based on a set of reference designs optimized at the level of coarse-discretization EM simulations of the antenna at hand. An iterative correction procedure is also implemented to account for the initial...
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Low-cost EM-Simulation-based Multi-objective Design Optimization of Miniaturized Microwave Structures
PublikacjaIn this work, a simple yet reliable technique for fast multi-objective design optimization of miniaturized microwave structures is discussed. The proposed methodology is based on point-by-point identification of a Pareto-optimal set of designs representing the best possible trade-offs between conflicting objectives such as electrical performance parameters as well as the size of the structure of interest. For the sake of computational...
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Loudness Scaling Test Based on Categorical Perception
PublikacjaThe main goal of this research study is focused on creating a method for loudness scaling based on categorical perception. Its main features, such as: way of testing, calibration procedure for securing reliable results, employing natural test stimuli, etc., are described in the paper and assessed against a procedure that uses 1/2-octave bands of noise (LGOB) for the loudness growth estimation. The Mann-Whitney U-test is employed...
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Effects of Surface Energy and Surface Residual Stresses on Vibro-Thermal Analysis of Chiral, Zigzag, and Armchair Types of SWCNTs Using Refined Beam Theory
PublikacjaIn this article, vibration characteristics of three different types of Single-Walled Carbon Nanotubes (SWCNTs) such as armchair, chiral, and zigzag carbon nanotubes have been investigated considering the effects of surface energy and surface residual stresses. The nanotubes are embedded in the elastic substrate of the Winkler type and are also exposed to low and high-temperature environments. A new refined beam theory namely, one-variable...
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60 GHz Microstrip Van Atta Arrays for Millimeter Wave Identification and Localization
PublikacjaIn this paper performance comparison of co-polarized and cross-polarized microstrip Van Atta arrays working in the 60 GHz frequency range is presented. They can be treated as simple chipless RFID tags with frequency response based identification. Tags with three different nominal resonance frequencies of 57, 62 and 67 GHz are designed by scaling optimized base model. Designed 62 GHz co-polarized and cross-polarized arrays with...
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Scaling Up the Process of Titanium Dioxide Nanotube Synthesis and Its Effect on Photoelectrochemical Properties
PublikacjaIn this work, for the first time, the influence of scaling up the process of titanium dioxide nanotube (TiO2NT) synthesis on the photoelectrochemical properties of TiO2 nanotubes is presented. Titanium dioxide nanotubes were obtained on substrates of various sizes: 2 × 2, 4 × 4, 5 × 5, 6 × 6, and 8 × 8 cm2. The electrode material was characterized using scanning electron microscopy as well as Raman and UV–vis spectroscopy in order...
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On configuration of residue scaling process in pipelined radix-4 MQRNS FFT processor
PublikacjaResidue scaling is needed in pipelined FFT radix-4 processors based on the Modified Quadratic Residue Number System (MQRNS) at the output of each butterfly. Such processor uses serial connection of radix-4 butterflies. Each butterfly comprises n subunits, one for each modulus of the RNS base and outputs four complex residue numbers. In order to prevent the arithmetic overflow in the succesive stage, every number has to be scaled,...
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On simplification of residue scaling process in pipelined Radix-4 MQRNS FFT processor
PublikacjaResidue scaling is needed in pipelined FFT radix-4 processors based on the Modified Quadratic Residue Number System (MQRNS) at the output of each butterfly. Such processor uses serial connection of radix-4 butterflies. Each butterfly comprises n subunits, one for each modulus of the RNS base and generates four complex residue numbers. In order to prevent arithmetic overflow intermediate results after each butterfly have to be...
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Inverse and forward surrogate models for expedited design optimization of unequal-power-split patch couplers
PublikacjaIn the paper, a procedure for precise and expedited design optimization of unequal power split patchcouplers is proposed. Our methodology aims at identifying the coupler dimensions that correspond to thecircuit operating at the requested frequency and featuring a required power split. At the same time, thedesign process is supposed to be computationally efficient. The proposed methodology involves two typesof auxiliary models (surrogates):...
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Rapid redesign of multiband antennas with respect to operating conditions and material parameters of substrate
PublikacjaThis work addresses geometry parameter scaling of multi-band antennas for Internet of Things applications. The presented approach is comprehensive and permits re-design of the structure with respect to both the operating frequencies and material parameters of the dielectric substrate. A two-step procedure is developed with the initial design obtained from an inverse surrogate model constructed using a set of appropriately prepared...
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Investigation of Parallel Data Processing Using Hybrid High Performance CPU + GPU Systems and CUDA Streams
PublikacjaThe paper investigates parallel data processing in a hybrid CPU+GPU(s) system using multiple CUDA streams for overlapping communication and computations. This is crucial for efficient processing of data, in particular incoming data stream processing that would naturally be forwarded using multiple CUDA streams to GPUs. Performance is evaluated for various compute time to host-device communication time ratios, numbers of CUDA streams,...
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Effective Permeability of Multi Air Gap Ferrite Core 3-Phase Medium Frequency Transformer in Isolated DC-DC Converters
PublikacjaThe magnetizing inductance of the medium frequency transformer (MFT) impacts the performance of the isolated dc-dc power converters. The ferrite material is considered for high power transformers but it requires an assembly of type “I” cores resulting in a multi air gap structure of the magnetic core. The authors claim that the multiple air gaps are randomly distributed and that the average air gap length is unpredictable at the...
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Investigation of Performance and Configuration of a Selected IoT System—Middleware Deployment Benchmarking and Recommendations
PublikacjaNowadays Internet of Things is gaining more and more focus all over the world. As a concept it gives many opportunities for applications for society and it is expected that the number of software services deployed in this area will still grow fast. Especially important in this context are properties connected with deployment such as portability, scalability and balance between software requirements and hardware capabilities. In...
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The impact of shipping 4.0 on controlling shipping accidents: A systematic literature review
PublikacjaMaritime shipping, with a significant role in global trade, confronts various accidents leading to loss of lives, properties, and the environment. Shipping 4.0 technologies are scaling up to address this problem by employing real-time data-driven technologies, including cyber-physical systems, advanced tracking and tracing, intelligent systems, and big data analytics. Despite growing attention, there is a general lack of clarity...
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Innovative system for energy collection and management integrated within a photovoltaic module
PublikacjaThe dynamic development of battery technology and design based on the flow of lithium ions, mainly driven by the needs of the automotive industry, leads to the conclusion that these batteries are becoming a more viable alternative to traditional lead-acid batteries. Their use is driven by the ability to quickly charge and discharge, a higher durability, maintenance-free operation, much smaller dimensions and lighter weight. The...
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Shales Leaching Modelling for Prediction of Flowback Fluid Composition
PublikacjaThe object of the paper is the prediction of flowback fluid composition at a laboratory scale, for which a new approach is described. The authors define leaching as a flowback fluid generation related to the shale processing. In the first step shale rock was characterized using X-ray fluorescence spectroscopy, X-ray diractometry and laboratory analysis. It was proven that shale rock samples taken from the selected sections of horizontal...
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Multi-agent large-scale parallel crowd simulation with NVRAM-based distributed cache
PublikacjaThis paper presents the architecture, main components and performance results for a parallel and modu-lar agent-based environment aimed at crowd simulation. The environment allows to simulate thousandsor more agents on maps of square kilometers or more, features a modular design and incorporates non-volatile RAM (NVRAM) with a fail-safe mode that can be activated to allow to continue computationsfrom a recently analyzed state in...
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Ion conduction in beryllium-alumino-silicate glasses doped with sodium or sodium and lithium ions
PublikacjaElectrical properties of beryllium-alumino-silicate glasses containing sodium ions or sodium and lithium ions were studied with impedance spectroscopy technique over a frequency range from 10 mHz to 1 MHz and at temperature range from 213 to 473 K. The frequency- and temperature-dependent conductivity spectra of individual single alkali glasses were superimposed by means of the Summerfield scaling. Mixed-alkali glasses do not overlap...