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The significance of the properties of water for the working cycle of the kinesin molecular motor
PublikacjaExplicit solvent molecular dynamics simulations were performed in this study to investigate and discuss several aspects of the influence of the properties of water on the working cycle of a molecular motor from the kinesin superfamily. The main objects of attention were: the binding of the neck linker and the association of the kinesin and the tubulin. The docking of the neck linker is considered a crucial event during the working...
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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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A Ship Domain-Based Method of Determining Action Distances for Evasive Manoeuvres in Stand-On Situations
PublikacjaA ship encounter can be considered safe if neither of ships’ domains (defined areas around ships) is intruded by other ships. Published research on this includes optimising collision avoidancemanoeuvres fulfilling domain-based safety conditions.However, until recently there was no method, using ship’s domain to determine exact moment when a particular collision avoidance manoeuvre can still be successfully performed. The authors...
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Local Nusselt number evaluation in the case of jet impingement
PublikacjaJet impingement still is one of demanding cases regarding computational fluid dynamics, due to its highly turbulent behaviour, with occurrence of turbulent-laminar transition. Even recently developed methods exhibit some drawbacks – RANS based simulations lack accuracy, LES and DNS based ones require too much computational time. Hybrid methods also exist, but their development and validation is in progress. Nevertheless, CFD application...
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Methods of measurement signal acquisition from the rotational flow meter for frequency analysis
PublikacjaOne of the simplest and commonly used instruments for measuring the flow of homogeneous substances is the rotational flow meter. The main part of such a device is a rotor (vane or screw) rotating at a speed which is the function of the fluid or gas flow rate. A pulse signal with a frequency proportional to the speed of the rotor is obtained at the sensor output. For measurements in dynamic conditions, a variable interval between...
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Static load test on concrete pile – instrumentation and results interpretation
PublikacjaFor some time (since 8-10 years in Poland) a special static load tests on instrumented piles are carried out. Such studies are usually of a scientific nature and provide detailed quantitative data on the load transfer into the ground and characteristics of particular soil layers interaction with a pile shaft and pile base. Deep knowledge about the pile-subsoil interaction can be applied for a various design purposes, e.g. numerical...
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Integration of protein tethering in a rapid and label-free SERS screening platform for drugs of abuse
PublikacjaSurface enhanced Raman spectroscopy (SERS) has emerged as a promising technique for the rapid and ultrasensitive detection of molecular species such as drugs of abuse in biofluids. Yet, it remains a significant challenge to create a viable screening tool for multiple drug classes, owing to the lack of affinity of certain species for the SERS substrate and to the matrix interference in complex media. Here we report a protein tethering...
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Determination of Thermophysical Parameters Involved in The Numerical Model to Predict the Temperature Field of Cast-In-Place Concrete Bridge Deck
PublikacjaThe paper dealswith a concept of a practical computationmethod to simulate the temperature distribution in an extradosed bridge deck. The main goal of the study is to develop a feasible model of hardening of concrete consistent with in-situ measurement capabilities. The presented investigations include laboratory tests of high performance concrete, measurements of temperature evolution in the bridge deck and above all, numerical...
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Design of Frequency-Reconfigurable Branch-Line Crossover Using Rectangular Dielectric Channels
PublikacjaThis paper presents an efficient yet straightforward passive reconfiguration technique to tune the operating frequency of a branch-line crossover (BLCO). The underlying principle is to fill rectangular dielectric channels (RDCs) prepared beforehand with either air or materials of different relative permittivity. Two configurations (one RDC and three RDCs in each arm) of the branch-line crossover are employed to estimate the tunability...
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Numerical Simulation of Catastrophic Flood: the Case Study of Hypothetical Failure of the Bielkowo Hydro–Power Plant Reservoir
PublikacjaThe numerical modeling of flood wave propagation following the hypo-thetical breaks of the embankments of the Bielkowo hydro–power plant storage reservoir (Kolbudy II Reservoir) on the Radunia River in Poland have been presented. The results of computations were used to estimate the parameters of the flood waves, which are indispensable for the flood zone determination and mapping and then for the flood risk analysis. When estimating...
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Quasi-Global Optimization of Antenna Structures Using Principal Components and Affine Subspace-Spanned Surrogates
PublikacjaParametric optimization is a mandatory step in the design of contemporary antenna structures. Conceptual development can only provide rough initial designs that have to be further tuned, often extensively. Given the topological complexity of modern antennas, the design closure necessarily involves full-wave electromagnetic (EM) simulations and—in many cases—global search procedures. Both factors make antenna optimization a computationally...
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Thermophysical study of the binary mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide – Experimental and theoretical approach
PublikacjaDensities at (293.15, 298.15, 303.15 and 308.15) K, and viscosities and ultrasonic velocities at 298.15 K of binary liquid mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide have been measured over the entire range of composition at p = 0.1 MPa. From the experimental data, values of excess molar volume, excess isentropic compressibility, viscosity deviation and excess Gibbs energy...
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Detection and Imaging of Debonding in Adhesive Joints of Concrete Beams Strengthened with Steel Plates Using Guided Waves and Weighted Root Mean Square
PublikacjaStrengthening of engineering structures is an important issue, especially for elements subjected to variable loads. In the case of concrete beams or slabs, one of the most popular approaches assumes mounting an external reinforcement in the form of steel or composite elements by structural adhesives. A significant disadvantage of adhesive joints is the lack of access to the adhesive film for visual condition assessment, thus, there...
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Analysis of Validation and Simplification of Timber-Frame Structure Design Stage with PU-Foam Insulation
PublikacjaThe transition from experimental studies to the realm of numerical simulations is often necessary for further studies, but very difficult at the same time. This is especially the case for extended seismic analysis and earthquake-resistant design. This paper describes an approach to moving from the experimental testing of an elementary part of a wood-frame building structure to a numerical model, with the use of a commercial engineering...
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Evaluation of the Influence of Farming Practices and Land Use on Groundwater Resources in a Coastal Multi-Aquifer System in Puck Region (Northern Poland)
PublikacjaThis study focuses on the modeling of groundwater flow and nitrate transport in a multi-aquifer hydrosystem in northern Poland, adjacent to Puck Bay (Baltic sea). The main goal was to investigate how changes in land use and farming practices may affect groundwater recharge and submarine groundwater discharge (SGD) to the sea and the associated N-NO3 fluxes. An integrated modelling approach has been developed, which couples the...
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The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
PublikacjaPreorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated at the atomistic level with molecular dynamics simulations. Here, we evaluate the ability of the AMOEBA polarizable force field, as well as the additive Amber ff14SB and Charmm C36m models, to describe the electric...
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Biomechanical properties of 3D-printed bone models
PublikacjaBone lesions resulting from large traumas or cancer resections can be successfully treated by directly using synthetic materials or in combination with tissue engineering methods (hybrid). Synthetic or hybrid materials combined with bone tissue’s natural ability for regeneration and biological adaptation to the directions of loading, allow for full recovery of its biological functions. Increasing interest in new production methods...
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Impact of dyes isomerization effect on the charge transfer phenomenon occurring on the dye/nanosemiconductor interface
PublikacjaThe present work aimed to find the answer how does the isomerization of the Ru based dyes affect the overall photon-to-current efficiency of the DSSCs and to explain the charge transfer phenomenon occurring on the dye/ nanosemiconductor interface. Therefore, electronic and optical properties of three bipyridine derivatives anchored on the TiO2 electrode were investigated by computational simulations based on quantum chemistry codes...
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Contact with coupled adhesion and friction: Computational framework, applications, and new insights
PublikacjaContact involving soft materials often combines dry adhesion, sliding friction, and large deformations. At the local level, these three aspects are rarely captured simultaneously, but included in the theoretical models by Mergel et al., (2019). We here develop a corresponding finite element framework that captures 3D finite-strain contact of two deformable bodies. This framework is suitable to investigate sliding friction even...
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Reduced-Cost Constrained Modeling of Microwave and Antenna Components: Recent Advances
PublikacjaElectromagnetic (EM) simulation models are ubiquitous in the design of microwave and antenna components. EM analysis is reliable but CPU intensive. In particular, multiple simulations entailed by parametric optimization or uncertainty quantification may considerably slow down the design processes. In order to address this problem, it is possible to employ fast metamodels. Here, the popular solution approaches are approximation...
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Opportunities and challenges for exploiting drones in agile manufacturing systems
PublikacjaDrones have become an advanced supply chain implementation instrument, especially in connecting warehouses to outlet points or even individual customers. However, their potential application in an intra-logistics framework has not been studied, let alone explored so far. Modeling and simulations in virtual environments can help explore and evaluate the opportunities for practical and profitable applications of drones in manufacturing...
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Performance-Driven Inverse/Forward Modeling of Antennas in Variable-Thickness Domains
PublikacjaDesign of contemporary antenna systems is a challenging endeavor. The difficulties are partially rooted in stringent specifications imposed on both electrical and field characteristics, demands concerning various functionalities, but also constraints imposed upon the physical size of the radiators. Furthermore, conducting the design process at the level of full-wave electromagnetic (EM) simulations, otherwise dictated by reliability,...
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublikacjaThis PhD thesis focuses on the fragmentation mechanism of the furan molecule in the gas phase. The approach taken in this work comprised of three theoretical methodologies considering the dynamical, energetical and entropic aspects of the studied process. First, molecular dynamics simulations were performed. Next, the potential energy surfaces were explored at the DFT/B3LYP level of theory. Finally, a new statistical Microcanonical...
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Impact of the Finite Element Mesh Structure on the Solution Accuracy of a Two-Dimensional Kinematic Wave Equation
PublikacjaThe paper presents the influence of the finite element mesh structure on the accuracy of the numerical solution of a two-dimensional linear kinematic wave equation. This equation was solved using a two-level scheme for time integration and a modified finite element method with triangular elements for space discretization. The accuracy analysis of the applied scheme was performed using a modified equation method for three different...
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The use of a two-phase Monte Carlo material model to reflect the dispersion of asphalt concrete fracture parameters
PublikacjaThe work covers comprehensive laboratory tests of semi-circular bending (SCB) of asphalt concrete samples. The results of two test series, including four and 32 SCB specimens, indicate a substantial scatter of force–deflection (F-d) histories. The numerical analysis is aimed to reflect the maximum breaking load and fracture energy of the samples, pointing out their random character. The original simulation-based fictitious Monte...
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Mitigating Traffic Remapping Attacks in Autonomous Multi-hop Wireless Networks
PublikacjaMultihop wireless networks with autonomous nodes are susceptible to selfish traffic remapping attacks (TRAs). Nodes launching TRAs leverage the underlying channel access function to receive an unduly high Quality of Service (QoS) for packet flows traversing source-to-destination routes. TRAs are easy to execute, impossible to prevent, difficult to detect, and harmful to the QoS of honest nodes. Recognizing the need for providing...
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Thermal visualization of Ostwald-de Waele liquid in wavy trapezoidal cavity: Effect of undulation and amplitude
PublikacjaThe present study is concerned with the numerical simulations of Ostwald-de Waele fluid flow in a wavy trapezoidal cavity in the presence of a heated cylinder situated at the center of the cavity. The work consists in characterizing the mixed convection as a function of the intensity of heat flow. The flow behaviour and temperature distribution in a cavity are the main focus of this study. The lower wall of the cavity is fixed...
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Numerical and quantitative analysis of HIV/AIDS model with modified Atangana-Baleanu in Caputo sense derivative
PublikacjaFractional calculus plays an important role in the development of control strategies, the study of the dynamical transmission of diseases, and some other real-life problems nowadays. The time-fractional HIV/AIDS model is examined using a novel method in this paper. Based on the Atangana-concept Baleanu’s of a derivative in the Caputo sense, the current modified fractional derivative operator uses singular and non-local kernels....
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublikacjaDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
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Role of cholesterol in substrate recognition by -secretase
Publikacja-Secretase is an enzyme known to cleave multiple substrates within their transmembrane domains, with the amyloid precursor protein of Alzheimer’s Disease among the most prominent examples. The activity of -secretase strictly depends on the membrane cholesterol content, yet the mechanistic role of cholesterol in the substrate binding and cleavage remains unclear. In this work, we used all-atom molecular dynamics simulations to examine...
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Two-Row ESPAR Antenna with Simple Elevation and Azimuth Beam Switching
PublikacjaIn this letter, we propose a two-row electronically steerable parasitic array radiator (ESPAR) antenna designed for direction of arrival (DoA) estimation in Internet of Things (IoT) applications relying on simple microcontrollers. The antenna is capable of elevation and azimuth beam switching using a simple microcontroller-oriented steering circuit and provides 18 directional radiation patterns, which can be grouped in 3 distinctive...
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Dynamic analysis of the railway bridge span under moving loads
PublikacjaThe first part of this paper provides a review of the state of knowledge of the dynamic behaviour of railway bridges under moving loads. Particular attention is paid to developments in modelling railway bridge loading and dynamic vehicle-span (structure) interaction. The most important aspects determining the advancements in this area of knowledge are identified. The contemporary techniques for defining bridge span finite element...
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Smart acoustic band structures
PublikacjaSmart acoustic band structures exhibit very interesting and non-standard physical properties due to the periodic nature of their certain characteristic on different scale levels. They manifest mostly in their frequency spectra as socalled frequency band-gaps or stop-bands, what has a great impact on the behaviour of these structures in relation to the propagation of vibro-acoustic signals that can be transmitted through the structures...
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Detection and Direction-of-Arrival Estimation of Weak Spread Spectrum Signals Received with Antenna Array
PublikacjaThis paper presents a method for the joint detection and direction of arrival (DOA) estimation of low probability of detection (LPD) signals. The proposed approach is based on using the antenna array to receive spread-spectrum signals hidden below the noise floor. Array processing exploits the spatial correlation between phase-delayed copies of the signal and allows us to evaluate the parameter used to make the decision about the...
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Investigation of the Effects of Tool Positioning Factors on Peak Temperature in Dissimilar Friction Stir Welding of AA6061-T6 and AA7075-T6 Aluminum Alloys
PublikacjaAmong the emerging new welding techniques, friction stir welding (FSW) is used frequently for welding high-strength aluminum alloys that are difficult to weld by conventional fusion-welding techniques. This paper investigated the effects of tool-positioning factors on the maximum temperature generated in the dissimilar FSW joint of AA6061-T6 and AA7075-T6 aluminum alloys. Three factors of plunge depth, tool offset, and tilt angle...
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Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2
PublikacjaWe combine molecular dynamics, statistical mechanics, and hybrid quantum mechanics/molecular mechanics simulations to describe mechanistically the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) RNA-dependent RNA polymerase (RdRp). Our study analyzes the binding mode of both natural triphosphate substrates as well as remdesivir triphosphate (the active form of drug), which is bound preferentially over ATP by RdRp while...
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Composite Materials Based on Silicon Oxycarbide as Anodes for Lithium-Ion Batteries
PublikacjaIn this work, the properties of binary SiOC/graphite and SiOC/tin, as well as ternary SiOC/graphite/tin obtained from various preceramic precursors are described. During the first step, the materials were synthesized using various techniques such as sol-gel and hydrosilylation. To prevent sedimentation and agglomeration of graphite particles during the gelation stage without using surfactants and thickeners, a new gelation technique...
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Size effect in concrete beams under bending – influence of the boundary layer and the numerical description of cracks
PublikacjaIn the paper the size effect phenomenon in concrete is analysed. The results of numerical simulations of using FEM on geometrically similar un-notched and notched concrete beams under bending are presented. Concrete beams of four different sizes and five different notch heights under three-point bending test were simulated. In total 18 beams were analysed. Two approaches were used to describe cracks in concrete. First, eXtended...
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The influence of selected strain-based failure criteria on ship structure damage resulting from a collision with an offshore wind turbine monopile
PublikacjaOffshore wind farms are developing well all over the world, providing green energy from renewable sources. The evaluation of possible consequences of a collision involves Finite Element computer simulations. The goal of this paper was to analyse the influence of selected strain-based failure criteria on ship damage resulting from a collision with an offshore wind turbine monopile. The case of a collision between an offshore supply...
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Analiza porównawcza procesów tłumienia i wygładzania fali ciśnienia w trakcie nieustalonego przepływu w rurociągach wykonanych z różnych materiałów.
PublikacjaUderzenie hydrauliczne jest uważane za jeden z najważniejszych problemów nieustalonego przepływu w przewodach, dlatego nadal stanowi obiekt badań wielu naukowców. To zagadnienie może być badane na dwóch poziomach: praktycznym i teoretycznym. W artykule zaprezentowane zostały wyniki badań doświadczalnych przeprowadzonych na stanowisku pomiarowym nieustalonego przepływu, funkcjonującym w Laboratorium Hydraulicznym Wydziału Inżynierii...
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Optimal control at energy performance index of the mobile robots following dynamically created trajectories
PublikacjaIn practice, the problem of motion control of the wheeled mobile robots is often neglected. Wheeled mobile robots are strongly nonlinear systems and restricted by non-holonomic constraints. Motion control of such systems is not trivial task and usage of non-optimal control signals can lead to deterioration of the overall robot system’s performance. In case of autonomous application of the mobile robots all parts of its control...
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Computing algebraic transfer entropy and coupling directions via transcripts
PublikacjaMost random processes studied in nonlinear time series analysis take values on sets endowed with a group structure, e.g., the real and rational numbers, and the integers. This fact allows to associate with each pair of group elements a third element, called their transcript, which is defined as the product of the second element in the pair times the first one. The transfer entropy of two such processes is called algebraic transfer...
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Accurate simulation-driven modeling and design optimization of compact microwave structures
PublikacjaCost efficient design optimization of microwave structures requires availability of fast yet reliable replacement models so that multiple evaluations of the structure at hand can be executed in reasonable timeframe. Direct utilization of full-wave electromagnetic (EM) simulations is often prohibitive. On the other hand, accurate data-driven modeling normally requires a very large number of training points and it is virtually infeasible...
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Enhanced photocatalytic properties of lanthanide-TiO2 nanotubes: An experimental and theoretical study
PublikacjaA series of Er-, Yb-, Ho-, Tb-, Gd-, Pr-TiO2 nanotubes (RE-NTs) was prepared via an electrochemical method. The as-prepared photocatalysts were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), UV–vis absorption, scanning electron microscopy (SEM) and luminescent spectroscopy. The experiments demonstrated that toluene in the gas phase was successfully degraded under visible light (LEDs λmax = 465...
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A benchmark for particle shape dependence
PublikacjaParticle shape is a major parameter for the space-filling and strength properties of granular materials. For a systematic investigation of shape effect, a numerical benchmark test was set up within a collaborative group using different numerical methods and particles of various shape characteristics such as elongation, angularity and nonconvexity. Extensive 2D shear simulations were performed in this framework and the shear strength...
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Tailoring optical constants of few-layer black phosphorus coatings: Spectroscopic ellipsometry approach supported by ab-initio simulation
Publikacja2D black phosphorus (BP) has attracted extensive attention as an anisotropic platform for novel optoelectronic and polarizing optics applications. Insight into the factors that tune the optical and polarizing properties of 2D BP reveals their essential influence on BP-based photonic and optoelectronic devices. In this work, studies of the optical constants of few-layer black phosphorus coatings are studied and discussed, with particular...
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Understanding the Dominant Physics Mechanisms on the p-i-n Perovskite Solar Cells Fabricated by Scalable Slot-Die Coating Process in Ambient Air
PublikacjaPerovskite solar cells (PSC) are emerging technologies that have shown continuous improvement in power conversion efficiency (PCE) and stability. However, a very important aspect that has been seldom considered is the reproducibility of PCE of PSC devices. It is possible to achieve PCE from 10.21% to 17.05% using scalable slot-die-coating technique. However, a spatial distribution of performance is clearly observed for device samples...
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The retrofitting of ships by applying retractable bow hydrofoils: a case study
PublikacjaIncreasing environmental requirements and a relatively long ship life of 30 years mean more attention is needed to retrofit existing ships. One possibility is using hydrofoils to reduce the ship’s resistance and improve comfort and safety in rough sea conditions. This study investigates the influence of retractable bow hydrofoils on the seakeeping performance and operational conditions of a selected case study vessel (V-shaped...
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Advanced Monte Carlo simulator of the polarization-sensitive optical coherence tomography systems
PublikacjaSimulations of the optical coherence tomography (OCT) systems using the Monte Carlo method is a widely explored research area. However, there are several difficulties that need to be overcome in order to properly model the OCT imaging with the Monte Carlo algorithm. First of all, the temporal and the spatial coherence of the scattered light need to be considered, since OCT is based on the interference phenomenon. For the same reason,...
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Evaluation of time-efficiency of disjoint paths calculation schemes
PublikacjaThe concept of alternate paths has been shown in the literature to provide fast response of a network to failures of its elements (nodes/links) affecting flows along the primary communication paths. Various approaches have been proposed to reduce the time necessary to redirect the respective flows onto the alternate paths. In this paper, we focus on another important objective, that so far has not received much attention, i.e.,...