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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublicationWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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Solubility Characteristics of Acetaminophen and Phenacetin in Binary Mixtures of Aqueous Organic Solvents: Experimental and Deep Machine Learning Screening of Green Dissolution Media
PublicationThe solubility of active pharmaceutical ingredients is a mandatory physicochemical characteristic in pharmaceutical practice. However, the number of potential solvents and their mixtures prevents direct measurements of all possible combinations for finding environmentally friendly, operational and cost-effective solubilizers. That is why support from theoretical screening seems to be valuable. Here, a collection of acetaminophen...
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Using Deep Neural Network Methods for Forecasting Energy Productivity Based on Comparison of Simulation and DNN Results for Central Poland—Swietokrzyskie Voivodeship
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Using Deep Neural Network Methods for Forecasting Energy Productivity Based on Comparison of Simulation and DNN Results for Central Poland – Swietokrzyskie Voivodeship
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Various neuromodulation methods including Deep Brain Stimulation of the medial forebrain bundle combined with psychopharmacotherapy of treatment-resistant depression—Case report
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Ultrasound-assisted deep eutectic solvent-based liquid–liquid microextraction for simultaneous determination of Ni (II) and Zn (II) in food samples
PublicationA new approach was developed for the simultaneous pre-concentration and determination of Ni (II) and Zn (II) in food samples. This method is based on ultrasound-assisted liquid–liquid micro extraction using hydrophobic deep eutectic solvent (DES) and 1,10-phenanthroline as chelating agent. The effect of several parameters, such as pH, selection and volume of DES, amount of chelating agent, time of sonication and centrifugation,...
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Ni/cerium Molybdenum Oxide Hydrate Microflakes Composite Coatings Electrodeposited from Choline Chloride: Ethylene Glycol Deep Eutectic Solvent
PublicationCerium molybdenum oxide hydrate microflakes are codeposited with nickel from a deep eutectic solvent-based bath. During seven days of exposure in 0.05 M NaCl solution, the corrosion resistance of composite coating (Ni/CeMoOxide) is slightly reduced, due to the existence of some microcracks caused by large microflakes. Multielemental analysis of the solution, in which coatings are exposed and the qualitative changes in the surface...
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Optimization of vortex-assisted hydrophobic magnetic deep eutectic solvent-based dispersive liquid phase microextraction for quantification of niclosamide in real samples
PublicationIn this manuscript, a green and fast vortex-assisted hydrophobic magnetic deep eutectic solvent-based dispersive liquid phase microextraction (VA-HMDES-DLPME) method was developed for the selective extraction and determination of niclosamide in read samples, including rice, medicine tablets, and water samples. Here, hydrophobic magnetic deep eutectic solvents were used as the extracting solvent without requiring any centrifugation...
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Entrapment of DyP‐type peroxidase from Pseudomonas fluorescens Pf‐5 into Ca‐alginate magnetic beads
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Understanding Sustainable Knowledge-Sharing in Agile Projects: Utilizing Follow-the-Sun Technique (FTS) in Virtual Teams
PublicationIn Agile IT projects, promoting effective knowledge sharing is essential not only for achieving success but also for supporting Sustainable Development Goals (SDGs). However, Companies using virtual teams may face challenges in coordinating work, particularly when teams are distributed across different time zones, ultimately hindering their ability to consistently share knowledge. This can lead to delays and inefficiencies, ultimately...
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Process zone in the Single Cantilever Beam under transverse loading. - Part I: Theoretical analysis
PublicationSingle Cantilever Beam (SCB) specimen loaded with a transverse force parallel to the crack front is proposed for the analysis of crack propagation phenomena under mixed mode conditions. The stress redistribution in the adhesive layer in the vicinity of the crack front so as the beam deformation are estimated using a Timoshenko beam on elastic foundation model. This model emphasizes the Mode II contribution due to flexural beam...
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Effect of E-Beam Irradiation on Thermal and Mechanical Properties of Ester Elastomers Containing Multifunctional Alcohols
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Laser beam angular stabilization system based on a compact interferometer and a precise double-wedge deflector
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The mini ELITPC: Reconstruction and identification of charged particles tracks during beam tests at IFIN-HH
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Electron-beam irradiation in TEM of hard-segment homopolymers and polyurethanes with different hard-segment content.
PublicationZbadano odporność na niszczenie radiacyjne w transmisyjnym mikroskopie elektronowym homopolimeru segmentów sztywnych i poliuretanów z różną zawartością segmentów sztywnych. Dokonano rejestracji morfologii tych polimerów w TEM w trakcie obserwacji w jasnym polu oraz selektywnej dyfrakcji elektronowej. Analizowano tkże te polimery w mikroskopie polaryzacyjnym przed i po obserwacjach w TEM. Potwierdzono doniesienia literatutowe o...
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Influence of e-beam irradiation on poly(aliphatic/aromatic-ester) multiblock copolymers used as biomaterials
PublicationThe use of polymers became more relevant in medical applications for the versatility in processing and enhanced material properties of polymers. In order to be suitable as a biomaterial, it is of medical importance that these polymers are biocompatible and do not elicit negative responses from the body after implantation. Furthermore during the course of usage under load-bearing conditions, these biomaterials must sustain dynamical...
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A selectively reduced degree basis for efficient mixed nonlinear isogeometric beam formulations with extensible directors
PublicationThe effect of higher order continuity in the solution field by using NURBS basis function in isogeometric analysis (IGA) is investigated for an efficient mixed finite element formulation for elastostatic beams. It is based on the Hu–Washizu variational principle considering geometrical and material nonlinearities. Here we present a reduced degree of basis functions for the additional fields of the stress resultants and strains...
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An Optimized Ka-Band Low Profile Dual-Polarized Transmitarray Antenna With 2D Beam Switching
PublicationThis article presents an optimized dual-polarized transmitarray antenna (TA) designed for MIMO applications at the Ka-band, capable of switching beams in two directions. The antenna aperture uses a small unit cell with three layers of Taconic RF-35 dielectric substrates, which can be easily fabricated using PCB technology. The unit cell achieved a 360-degree phase shift and a transmission magnitude exceeding –0.4 dB at 28 GHz....
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Speed estimation of a car at impact with a W-beam guardrail using numerical simulations and machine learning
PublicationThis paper aimed at developing a new method of estimating the impact speed of a passenger car at the moment of a crash into a W-beam road safety barrier. The determination of such a speed based on the accident outcomes is demanding, because often there is no access to full accident data. However, accurate determination of the impact speed is one of the key elements in the reconstruction of road accidents. A machine learning algorithm...
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Comparison of buckling resistance of columns modelled by beam and shell elements using non-linear analysis
PublicationThe aim of the paper is to investigate the stability process in the axially compressed columns modelled by beam and shell elements using static and dynamic finite element analysis by taking both the geometric and material non-linearity into account. The perfect columns and columns with geometric imperfections were analysed. The differences between the results of static and dynamic analyses in shell and beam models were discussed.
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Endodontic Treatment Outcomes in Cone Beam Computed Tomography Images—Assessment of the Diagnostic Accuracy of AI
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Solitary median maxillary central incisor syndrome: cone beam computed tomography illustrated review
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Compact Electromagnetic Lens Antennas Using Cascaded Metasurfaces for Gain Enhancement and Beam Steering Applications
PublicationElectromagnetic (EM) lens antenna designs using cascaded metasurfaces for gain enhancement and beam steering applications are proposed. Two different lens aperture designs are proposed and populated with aperiodic unit cells of size 0.2λo × 0.2λo. In lens Design 1, the unit cells of different phases are distributed in concentric circular zones, whereas in lens Design 2, the unit cells of different phases are distributed in vertical...
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Ordered titania nanotubes layer selectively annealed by laser beam for high contrast electrochromic switching
PublicationThe phase conversion from amorphous into crystalline one in the selected area of as-anodized titania nanotubes was achieved via laser treatment. The optimized processing parameters enable fast, one-minute crystallization of titania within an area limited by a shadow mask and without any morphology damage of ordered TiO2 tubular film. The laser annealed titania nanotubes could be easily overgrown by a conducting polymer without...
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Rigid finite elements and multibody modeling in analyses of a robot shaped elastic/plastic deformations of a beam
PublicationDynamics analysis of a system composed of a parallel manipulator and of an elastic beam is presented in the paper. Classic 3RRR parallel manipulator is considered and used to deform the beam. Elasto-plastic deformations are investigated. Rigid-finite-elements technique is employed to deal with dynamics of the beam. A multibody structure is associated with the introduced hybrid system in order to model its dynamics. Idea of the...
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Thermally Stable and Deep Red Luminescence of Sr1–xBax[Mg2Al2N4]:Eu2+ (x = 0–1) Phosphors for Solid State and Agricultural Lighting Applications
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublicationDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen
PublicationDeep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental...
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Spatiotemporal Assessment of Satellite Image Time Series for Land Cover Classification Using Deep Learning Techniques: A Case Study of Reunion Island, France
PublicationCurrent Earth observation systems generate massive amounts of satellite image time series to keep track of geographical areas over time to monitor and identify environmental and climate change. Efficiently analyzing such data remains an unresolved issue in remote sensing. In classifying land cover, utilizing SITS rather than one image might benefit differentiating across classes because of their varied temporal patterns. The aim...
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Rediscovering Automatic Detection of Stuttering and Its Subclasses through Machine Learning—The Impact of Changing Deep Model Architecture and Amount of Data in the Training Set
PublicationThis work deals with automatically detecting stuttering and its subclasses. An effective classification of stuttering along with its subclasses could find wide application in determining the severity of stuttering by speech therapists, preliminary patient diagnosis, and enabling communication with the previously mentioned voice assistants. The first part of this work provides an overview of examples of classical and deep learning...
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TU-D-BRB-09: Dosimetric Validation of the Proton-Sensitive BANG® 3 PRO-2 Polymer Gel Dosimeter Irradiated by Single Field Therapeutic Proton Beams
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Semi-continuous production of the anticancer drug taxol by Aspergillus fumigatus and Alternaria tenuissima immobilized in calcium alginate beads
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On the Application of Magnetoacoustic Emission for a Nondestructive Assessment of the Post Welding Heat Treatment of High Chromium Steel Weld Seams
PublicationThe paper analyses the possibility of post weld heat treatment (PWHT) quality assessment with the help of magnetoacoustic emission (MAE) signal measurements. Two welded superheater tubes, made of high chromium VM12 steel, were analysed—as welded and heat treated one. The analysed sample in the as welded state exhibited significantly higher hardness, accompanied by a big difference in the MAE signal intensity (of order of about...
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Data obtained by computation for X-ray imaging of grating without magnification using oriented Gaussian beams
Open Research DataThe propagation of X-ray waves through an optical system consisting of grating and X-ray refractive lenses is considered. In this approach, the propagating wave is represented as a superposition of the oriented Gaussian beams. The direction of wave propagation in each Gaussian beam is consistent with the local propagation direction of the X-ray wavefront.
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Charakterystyka wybranych tłuszczów użytych w gastronomii do głębokiego smażenia. Characteristics of selected fats used in catering industry for deep frying of food stuffs.
PublicationW wybranych losowo próbach tłuszczów smażalniczych z gastronomii oznaczono skład kwasów tłuszczowych, Liczbę Kwasową, Liczbę Anizydynową, Liczbę Nadtlenkową oraz zawartość i skład frakcji polarnej. Nie znaleziono korelacji pomiędzy stopniem nienasycenia badanych tłuszczów smażalniczych (LJ) i badanymi wyróżnikami jakości.
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Plant-based meat substitute analysis using microextraction with deep eutectic solvent followed by LC-MS/MS to determine acrylamide, 5-hydroxymethylfurfural and furaneol
PublicationFor the analysis of plant-based meat substitutes and the determination of Maillard reaction products such as acrylamide, 5-hydroxymethylfurfural and furaneol, a novel and effective procedure based on hydrophobic natural deep eutectic solvent and liquid chromatography coupled with tandem mass spectrometry was developed for the first time. The 49 compositions of the deep eutectic solvents were designed and screened to select the...
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Development of thin film SPME sorbents based on deep eutectic solvents and their application for isolation and preconcentration of endocrine-disrupting compounds leaching from diapers to urine
PublicationIn this study, the thin film solid phase microextraction (TF-SPME) based on a novel sorbent composed of deep eutectic solvent (DES) is proposed. Among several synthesized sorbents the most efficient was DES containing trihexyl(tetradecyl)phosphonium chloride and docosanol mixed with polydimethylsiloxane (PDMS) in a molar ratio 1:3:0.25 to achieve a more stable structure. The proposed sorbent was applied on a fiberglass mesh and...
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Natural deep eutectic solvent based ultrasound assisted liquid-liquid micro-extraction method for methyl violet dye determination in contaminated river water
PublicationSimple and green natural deep eutectic solvent (NADES) based ultrasound assisted liquid-liquid micro-extraction (UA-LLME) method was developed for extraction and determination of methyl violet dye in contaminated river water samples using UV/Vis spectrophotometry. Choline chloride - decanoic acid based natural deep eutectic solvent was used for extraction. Important analytical parameters like pH, deep eutectic solvent volume/phase...
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SU‐E‐T‐472: Characterization of the Very High Energy Electrons, ISO ‐ 250 MeV (VHEE) Beam Generated by ALPHA‐X Laser Wakefield Accelerator Beam Line for Utilization in Monte Carlo Simulation for Biomedical Experiment Planning
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Wave propagation analysis in spatial frames using spectral Timoshenko beam elements in the context of damage detection
PublicationPraca poświęcona jest zjawisku propagacji fal sprężystych w trójwymiarowych układach ramowych. W ramach teorii belek Timoszenki formułuje się wielowęzłowy element belkowy klasy C0 z sześcioma inżynierskimi stopniami swobody w każdym węźle. Zakłada się, że elementy są wykonane z jednorodnego, izotropowego materiału liniowo sprężystego. Zasadniczym celem artykułu jest sformułowanie szybkiego i wydajnego schematu całkowania po czasie....
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Physical effects of radiation processes in poly(aliphatic/aromatic-ester)s modified with e-beam radiation
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Direct Response to Proton Beam Linear Energy Transfer (LET) in a Novel Polymer Gel Dosimeter Formulation
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Resonance conditions for Mo93m isomer depletion via nuclear excitation by electron capture in a beam-based scenario
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Exploring the Beam Squint Effects on Reflectarray Perfromance: A Comprehensive Analysis of the Specular and Scattered Reflection of the Unit Cell
PublicationIn this article, the phenomena of beam deviation in reflectarray is discussed. The radiation pattern of the unit cell, which plays a vital role in shaping the beam of the reflectarray, is analyzed by considering undesired specular and scattered reflections. These unwanted reflections adversely affect the pattern of the single unit cell, thereby reducing the overall performance of the reflectarray. To conduct our investigations,...
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Numerical Determination of the Load-Bearing Capacity of a Perforated Thin-Walled Beam in a Structural System with a Steel Grating
PublicationThis article presents the results of numerical simulations of a structural system consisting of steel perforated thin-walled beams and a steel grating. The simulations were conducted using the finite element method. The analysis took into account physical and geometric nonlinearity as well as the contact between the steel grating and the beams. The main goal of the research was to develop load-bearing curves for the main beam in...
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The diagnostic accuracy of cone beam computed tomography in detecting temporomandibular joint bony disorders: a systematic review
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The effect of shear deformations' rotary inertia on the vibrating response of multi-physic composite beam-like actuators
PublicationIn consecutive studies on flexomagneticity (FM), this work investigates the flexomagnetic reaction of a vibrating squared multi-physic beam in finite dimensions. It is assumed that the bending and shear deformations cause rotary inertia. In the standard type of the Timoshenko beam the rotary inertia originated from shear deformations has been typically omitted. It means the rotary inertia resulting from shear deformation is a new...
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On Decomposition-Based Surrogate-Assisted Optimization of Leaky Wave Antenna Input Characteristics for Beam Scanning Applications
PublicationRecent years have witnessed a growing interest in reconfigurable antenna systems. Travelling wave antennas (TWAs) and leaky wave antennas (LWAs) are representative examples of structures featuring a great level of flexibility (e.g., straightforward implementation of beam scanning), relatively simple geometrical structure, low profile, and low fabrication cost. Notwithstanding, the design process of TWAs/LWAs is a challenging endeavor...
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Levels of Antioxidant Activity and Fluoride Content in Coffee Infusions of Arabica, Robusta and Green Coffee Beans in According to their Brewing Methods
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The LA Loop as an Important Regulatory Element of the HtrA (DegP) Protease from Escherichia coli
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