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Search results for: CROSS-SCALING
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Potential of Explainable Artificial Intelligence in Advancing Renewable Energy: Challenges and Prospects
PublicationModern machine learning (ML) techniques are making inroads in every aspect of renewable energy for optimizationand model prediction. The effective utilization of ML techniques for the development and scaling up of renewable energy systemsneeds a high degree of accountability. However, most of the ML approaches currently in use are termed black box since their work isdifficult to comprehend. Explainable artificial intelligence (XAI)...
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Multifunctional Bandpass Filter/Displacement Sensor Component
PublicationThis paper presents the design and realization of a multifunctional bandpassfilter/displacement-sensor using an edge-coupled microstrip bandpass filter loaded by a pair of split ring resonators (SRRs). It is shown that while the structure acts as a bandpass filter at its operating frequency, the phase of the reflection coefficient from a movable loading resonator at the resonance frequency of the resonator can be used for displacement...
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Flexomagneticity in buckled shear deformable hard-magnetic soft structures
PublicationThis research work performs the first time exploring and addressing the flexomagnetic property in a shear deformable piezomagnetic structure. The strain gradient reveals flexomagneticity in a magnetization phenomenon of structures regardless of their atomic lattice is symmetrical or asymmetrical. It is assumed that a synchronous converse magnetization couples both piezomagnetic and flexomagnetic features into the material structure....
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Innovative Gathering and Energy Management System Integrated within PV Module
PublicationThe 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 they are becoming a more viable alternative to traditional lead-acid batteries. Their use is driven by the ability it quickly charge and discharge times higher durability, maintenance-free operation and much smaller dimensions as well as weight. The emergence...
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Globalized parametric optimization of microwave components by means of response features and inverse metamodels
PublicationSimulation-based optimization of geometry parameters is an inherent and important stage of microwave design process. To ensure reliability, the optimization process is normally carried out using full-wave electromagnetic (EM) simulation tools, which entails significant computational overhead. This becomes a serious bottleneck especially if global search is required (e.g., design of miniaturized structures, dimension scaling over...
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Volumetric incorporation of NV diamond emitters in nanostructured F2 glass magneto-optical fiber probes
PublicationIntegration of optically-active diamond particles with glass fibers is a powerful method of scaling diamond's magnetic sensing functionality. We propose a novel approach for the integration of diamond particles containing nitrogen-vacancy centers directly into the fiber core. The core is fabricated by stacking the preform from 790 soft glass canes, drawn from a single rod dip-coated with submicron diamond particles suspended in...
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublicationThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative 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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State of the Art in Open Platforms for Collaborative Urban Design and Sharing of Resources in Districts and Cities
PublicationThis work discusses recent developments in sharing economy concepts and collaborative co-design technology platforms applied in districts and cities. These developments are being driven both by new technological advances and by increased environmental awareness. The paper begins by outlining the state of the art in smart technology platforms for collaborative urban design, highlighting a number of recent examples. The case of peer-to-peer...
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Implementation of Hierarchical Control of Drinking Water Supply System
PublicationThe paper presents the outline of the didactical project of a complex computer controlled system realized by the first degree students of the Automatics and Robotics on the Faculty of Electrical and Control Engineering (FoEaCE) in Gdansk University of Technology (GUT). The synthesis, implementation and analysis of a multilayer hierarchical control system for drinking water supply system (DWSS) are main topics of that project. The...
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Rapid Re-Design and Bandwidth/Size Trade-Offs for Compact Wideband Circular Polarization Antennas Using Inverse Surrogates and Fast EM-Based Parameter Tuning
PublicationDesign of compact wideband circularly polarized (CP) antennas is challenging due to the necessity of simultaneous handling of several characteristics (reflection, axial ratio, gain) while maintaining a small size of the structure. Antenna re-design for various operating bands is clearly more difficult yet practically important because intentional reduction of the bandwidth (e.g., by moving the lower edge of the operating band up...
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Reliable EM-driven size reduction of antenna structures by means of adaptive penalty factors
PublicationMiniaturization has become of paramount importance in the design of modern antenna systems. In particular, compact size is essential for emerging application areas such as internet of things, wearable and implantable devices, 5G technology, or medical imaging. On the other hand, reduction of physical dimensions generally has a detrimental effect on antenna performance. From the perspective of numerical optimization, miniaturization...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe 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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Cost‐efficient performance‐driven modelling of multi‐band antennas by variable‐fidelity electromagnetic simulations and customized space mapping
PublicationElectromagnetic (EM) simulations have become an indispensable tool in the design of contemporary antennas. EM‐driven tasks, for example, parametric optimization, entail considerable computational efforts, which may be reduced by employing surrogate models. Yet, data‐driven modelling of antenna characteristics is largely hindered by the curse of dimensionality. This may be addressed using the recently reported domain‐confinement...
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Wastewater treatment by means of advanced oxidation processes based on cavitation – A review
PublicationHydrodynamic and acoustic cavitation combined with advanced oxidation processes (AOPs), including, among others, the Fenton process, is a promising alternative to the technologies of wastewater treatment technologies in use today. The present review discusses processes based on cavitation combined with AOPs and evaluates their effectiveness in oxidation of organic contaminants. Complete degradation of, among others, p-nitrotoluene,...
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublicationWe 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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Enhanced electrochemical activity of boron-doped nanocarbon functionalized reticulated vitreous carbon structures for water treatment applications
PublicationAn extraordinary charge transfer kinetics and chemical stability make a boron-doped diamond (BDD) a prom- ising material for electrochemical applications including wastewater treatment. Yet, with flat geometrical sur- faces its scaling options are limited. In this study, the reticulated Vitreous Carbon (RVC) served as a substrate for boron-doped diamondized nanocarbons (BDNC) film growth resulting with complex heterogeneity carbon structures...
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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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Electrochemistry from first-principles in the grand canonical ensemble
PublicationProgress 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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Digital structures for high-speed signal processing
PublicationThe work covers several issues of realization of digital structures for pipelined processing of real and complex signals with the use of binary arithmetic and residue arithmetic. Basic rules of performing operations in residue arithmetic are presented along with selected residue number systems for processing of complex signals and computation of convolution. Subsequently, methods of conversion of numbers from weighted systems to...
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Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
PublicationStatistical 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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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublicationDensity 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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Scaling scrum with a customized nexus framework: A report from a joint industry‐academia research project
Publicationespite a wide range of scaling frameworks available, large-scale agile transformations are not straightforward undertakings. Few organizations have structures in place that fit the predefined workflows – while once one applies an off-the-shelf framework outside of its prescribed process, guidance quickly runs out. In this paper, we demonstrate how to instantiate a method configuration process using a lightweight experimental approach...
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Expedited Acquisition of Database Designs for Reduced-Cost Performance-Driven Modeling and Rapid Dimension Scaling of Antenna Structures
PublicationFast replacement models have been playing an increasing role in high-frequency electronics, including the design of antenna structures. Their role is to improve computational efficiency of the procedures that normally entail large numbers of expensive full-wave electromagnetic (EM) simulations, e.g., parametric optimization or uncertainty quantification. Recently introduced performance-driven modeling methods, such as the nested...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis 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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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced 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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Synergistic effect of TiO2 photocatalytic advanced oxidation processes in the treatment of refinery effluents
PublicationDifferent types of photolytic and photocatalytic advanced oxidation processes (AOPs) were used for treatment of refinery effluents from bitumen production. The treatment efficiency was evaluated by analyzing chemical oxygen demand (COD), biological oxygen demand (BOD5), volatile organic compounds (VOCs) and sulfide ions concentration. The studies revealed a synergistic effect of application of external oxidants (O3, H2O2, O3/H2O2)...
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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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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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A framework for accelerated optimization of antennas using design database and initial parameter set estimation
PublicationThe purpose of this paper is to exploit a database of pre-existing designs to accelerate parametric optimization of antenna structures is investigated. Design/methodology/approach The usefulness of pre-existing designs for rapid design of antennas is investigated. The proposed approach exploits the database existing antenna base designs to determine a good starting point for structure optimization and its response sensitivities....
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Sensitivity analysis as a tool to optimise Human Development Index
PublicationResearch background: Composite indicators are commonly used as an approximation tool to measure economic development, the standard of living, competitiveness, fairness, effectiveness, and many others being willingly implemented into many different research disciplines. However, it seems that in most cases, the variable weighting procedure is avoided or erroneous since, in most cases, the so-called...
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Scale effect in the self-propulsion prediction for Ultra Large Container Ship with contra-rotating propellers
PublicationThis article addresses the problem of the scale effect for an Ultra Large Container Ship (ULCS) with a novel twin-crp-pod propulsion system. Twin-crp-pod steering-propulsion arrangement is an innovative solution that gains from three well-known systems: twin-propeller, contra-rotating propellers and pod propulsors. It is expected that applying the twin-crp-pod system to the analysed Ultra Large Container Ship will increase propulsion...
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Exploring hydrogen energy systems: A comprehensive review of technologies, applications, prevailing trends, and associated challenges
PublicationExploring hydrogen energy and its associated technologies is a pivotal pathway towards achieving carbon neutrality. This article comprehensively reviews hydrogen production technologies, storage technologies, and end-use applications of hydrogen, based on the input energy source, operating conditions, conversion efficiency, energy density, and unit investment cost. The review also highlights the advantages, disadvantages, and technological readiness...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe 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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Investigation of long-range dependencies in the stochastic part of daily GPS solutions
PublicationThe long-range dependence (LRD) of the stochastic part of GPS-derived topocentric coordinates change (North, East, Up) results with relatively high autocorrelation values with a focus on self-similarity. One of the reasons for such self-similarity in the GPS time series are noises that are commonly recognised to prevail in the form of the flicker noise model. To prove the self-similarity of the stochastic part of GPS time series...
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Metabolomic and antioxidant properties of different varieties and origins of Dragon fruit
PublicationDragon fruit has appealed much concern from consumers as a novelty fruit with potent nutritional and medicinal benefits. Dragon fruit quality warrants comprehensive evaluation, based on the contents of pigments and health- promoting natural compounds in different varieties. This study was aimed to evaluate the differences among dragon fruit varieties extracted with methanol–water (CD3OD-D2O) and methanol (CD3OD) by proton nuclear magnetic...
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A Novel Versatile Decoupling Structure and Expedited Inverse-Model-Based Re-Design Procedure for Compact Single-and Dual-Band MIMO Antennas
PublicationMultiple-input multiple-output (MIMO) antennas are considered to be the key components of fifth generation (5G) mobile communications. One of the challenges pertinent to the design of highly integrated MIMO structures is to minimize the mutual coupling among the antenna elements. The latter arises from two sources, the coupling in the free space and the coupling currents propagating on a ground plane. In this paper, an array of...
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Minimization of a ship's magnetic signature under external field conditions using a multi-dipole model
PublicationThe paper addresses the innovative issue of minimizing the ship's magnetic signature under any external field conditions, i.e., for arbitrary values of ambient field modulus and magnetic inclination. Varying values of the external field, depending on the current geographical location, affect only the induced part of ship's magnetization. A practical problem in minimizing the ship signature is separating permanent magnetization...
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Influence of Thermal Imagery Resolution on Accuracy of Deep Learning based Face Recognition
PublicationHuman-system interactions frequently require a retrieval of the key context information about the user and the environment. Image processing techniques have been widely applied in this area, providing details about recognized objects, people and actions. Considering remote diagnostics solutions, e.g. non-contact vital signs estimation and smart home monitoring systems that utilize person’s identity, security is a very important factor....
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Water retention curves of sandy soils obtained from direct measurements, particle size distribution, and infiltration experiments
PublicationAccurate information about soil water retention curves (SWRCs) of sands is essential for evaluating groundwater recharge and vulnerability to contamination in many shallow sandy aquifers which are widespread on post glacial areas in Northern Europe and North America. Pedotransfer functions (PTFs) allow to estimate SWRC from basic physical characteristics of soils, such as textural composition. However, in the case of clean sands...
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Brittle fracture of 100-, 110-, 111-oriented Cu crystals: MD vs. TB/MD approach
PublicationPrzeprowadzono wieloskalowe symulacje nanoindentacji miedzi nieskończenie twardym narzędziem, przy zastosowaniu metody dynamiki molekularnej, z siłami liczonymi na bieżąco w formalizmie ciasnego wiązania (TB). Przedstawiono wyniki dla trzech orientacji krystalicznych podłoża. Badano efekt dołączenia obliczeń TB na siłę normalną odczuwaną przez narzędzie i na przemieszczenia atomów podłoża, przez porównywanie z symulacją czystą...