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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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The effect of Ag, Au, Pt, and Pd on the surface properties, photocatalytic activity and toxicity of multicomponent TiO2-based nanomaterials
PublikacjaMulticomponent TiO2-based nanomaterials (MC-NMs) show better physicochemical properties than their individual components or bulk materials. However, the same unique properties that offer innovative applications might also pose unknown risks to human health and the environment. In this context, TiO2- based nanomaterials with a mixture of noble metal precursors (Ag, Au, Pt, and Pd) for large-scale technological applications in air...
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Reliability of Corroded Stiffened Plate Subjected to Uniaxial Compressive Loading
PublikacjaThe work is focused on the reliability of corroded stiffened plates subjected to compressive uniaxial load based on the progressive collapse approach as stipulated by the Common Structural Rules for Bulk Carriers and Oil Tankers, employing the limit state design. Two different cases have been investigated. In the first model, the corrosion degradation led to uniform thickness loss, whereas the mechanical properties were unchanged,...
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Development, characterization and evaluation of composite adsorbent for the adsorption of crystal violet from aqueous solution: Isotherm, kinetics, and thermodynamic studies
PublikacjaThe purpose of this work focuses on the production and investigations of a new composite material as alternative low-cost adsorbent for the removal of crystal violet (CV) dye from waste solution. The production method was performed by in-situ thermal activation technology via extrusion process of polymer wastes containing tire rubber (50 wt%) and polyurethane foam (50 wt%) using single-screw extruder under processing temperature...
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YADE - An extensible framework for the interactive simulation of multiscale, multiphase, and multiphysics particulate systems
PublikacjaThis contribution presents the key elements of YADE, an extensible open-source framework for dynamic simulations. During the past 19 years, YADE has evolved from "Yet Another Dynamic Engine"' to a versatile multiscale and multiphysics solver, counting a large, active, and growing community of users and developers. The computationally intense parts of the source code are written in C++, using flexible object models that allow for...
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Anisotropic optical properties of few-layer black phosphorus coatings: from fundamental insights to opto-electrochemical sensor design
PublikacjaFew-layer black phosphorus (FLBP) is characterised by a tuneable bandgap, high carrier mobility and anisotropic optical properties. It therefore has the potential to find applications in electronics and photonics. FLBP oxidizes upon exposure to air, limiting its utility in devices and components. To address this issue, the thesis introduces methods and tools developed for studying FLBP's optical parameters, with a particular emphasis...
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Microwave radiation in the synthesis of urethane prepolymers
PublikacjaThis paper describes the use of microwave radiation in the synthesis of urethane prepolymers in bulk (without solvent). The prepolymers were synthesized using 1,6-hexamethylene diisocyanate (HDI) and poly (ε-caprolactone) diol (PCL) at a molar ratio of 4:1. The reaction was carried out without a catalyst in the reactor with a conventional heating system (oil bath) or in the microwave reactor (MW Reactor NOVA 09) at temperatures...
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Physicochemical and Mechanical Performance of Freestanding Boron-Doped Diamond Nanosheets Coated with C:H:N:O Plasma Polymer
PublikacjaThe physicochemical and mechanical properties of thin and freestanding heavy boron-doped diamond (BDD) nanosheets coated with a thin C:H:N:O plasma polymer were studied. First, diamond nanosheets were grown and doped with boron on a Ta substrate using the microwave plasma-enhanced chemical vapor deposition technique (MPECVD). Next, the BDD/Ta samples were covered with nylon 6.6 to improve their stability in harsh environments and...
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Advancing sustainable hybrid bitumen systems: A compatibilization solution by functionalized polyolefins for enhanced crumb rubber content in bitumen
PublikacjaPolymer waste pollution has a profound effect on the environment and, consequently, on the lifestyle of hu- mankind. The massive production and disposal of cross-linked polymers clearly exemplify the challenges of recycling. Increasing efforts are being undertaken to introduce recycled polymers, especially crumb rubber (CR), into asphalt formulations. Due to the rather poor processability and phase separation associated with CR- modified...
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Molecular level interpretation of excess infrared spectroscopy
PublikacjaInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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Highly antifouling polymer-nanoparticle-nanoparticle/polymer hybrid membranes
PublikacjaWe introduce highly antifouling Polymer-Nanoparticle-Nanoparticle/Polymer (PNNP) hybrid membranes as multi-functional materials for versatile purification of wastewater. Nitrogen-rich polyethylenimine (PEI)-functionalized halloysite nanotube (HNT-SiO2-PEI) nanoparticles were developed and embedded in polyvinyl chloride (PVC) membranes for protein and dye filtration. Bulk and surface characteristics of the resulting HNT-SiO2-PEI...
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Solvothermal growth of {0 0 1} exposed anatase nanosheets and their ability to mineralize organic pollutants. The effect of alcohol type and content on the nucleation and growth of TiO2 nanostructures
PublikacjaHerein, the series of {0 0 1} exposed anatase nanosheets from HF-assisted solvothermal growth synthesis were obtained. The two-dimensional TiO2 were characterized, including both bulk (XRD, DR-UV–Vis, Mott-Schottky) and surface characteristics (N2 sorption, XPS, SEM) with experimental results compiled with Density Functional Theory (DFT) calculations. The effect of alcohol amount and type was studied, demonstrating the crucial...
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Atmospheric deposition in coniferous and deciduous tree stands in Poland
PublikacjaThe objective of this study was to assess the transformation of precipitation in terms of quantity and chemical composition following contact with the crown layer in tree stands with varied species composition, to investigate the effect of four predominant forest-forming species (pine, spruce, beech, and oak) on the amount and composition of precipitation reaching forest soils, and to determine the sources of pollution in atmospheric...
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Bioactive polyurethanes applied as a surgical implants
PublikacjaSynthetic materials are applied in many branches of the industry, i.a. in medicine as a casing of apparatus, elements of artificial organs (hearts, blood vessels), catheters, wound healings, intra aortic balloons, mammary implants to mention but a few. Polymeric material used in such applications must be distinguished by a good biocompatybility. Since many years extensive research are employed to develop a new polymers that can...
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Why the Solvation Water around Proteins Is More Dense than Bulk Water
PublikacjaThe main aim of this work is to propose a rational explanation of the commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that the geometry of the water–water hydrogen bond network within solvation layer differs from the one in bulk water, and it is the result of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the...
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Why the solvation water around proteins is more dense than bulk water
PublikacjaThe main aim of this work is to propose a rational explanation of commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that geometry of the water-water hydrogen bond network within solvation layer differs from the one in bulk water and it is the effect of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the structure...
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Charge Transport in High-Entropy Oxides
PublikacjaThis work presents the results of research on the transport properties of the high-entropy BaZr1/8Hf1/8Sn1/8Ti1/8Y1/8In1/8Sm1/8Yb1/8O3–x perovskite oxide with special focus on proton transport. The presented study is part of broader work in which we focus on multiple different chemical compositions with the cation number varying from 5 up to 12 (in B-sublattice). The presence of proton defects is analyzed with thermogravimetry,...
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Spin and Orbital Effects on Asymmetric Exchange Interaction in Polar Magnets: M(IO3)2 (M = Cu and Mn)
PublikacjaMagnetic polar materials feature an astonishing range of physical properties, such as magnetoelectric coupling, chiral spin textures, and related new spin topology physics. This is primarily attributable to their lack of space inversion symmetry in conjunction with unpaired electrons, potentially facilitating an asymmetric Dzyaloshinskii–Moriya (DM) exchange interaction supported by spin–orbital and electron–lattice coupling. However,...
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Study of Integer Spin S = 1 in the Polar Magnet β-Ni(IO3)2
PublikacjaPolar magnetic materials exhibiting appreciable asymmetric exchange interactions can potentially host new topological states of matter such as vortex-like spin textures; however, realizations have been mostly limited to half-integer spins due to rare numbers of integer spin systems with broken spatial inversion lattice symmetries. Here, we studied the structure and magnetic properties of the S = 1 integer spin polar magnet β-Ni(IO3)2...
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A model for agribusiness supply chain risk management using fuzzy logic. Case study: Grain route from Ukraine to Poland
PublikacjaIn order to establish new logistics routes, it is necessary to address several technical and organizational issues, among others. One of the most important criteria for evaluating the performance of a supply chain is the delivery time, proactive consideration of potential hazards and associated uncertainties that may occur along the route. However, the existing solutions are often passive and reactive, based on statistics, thus...
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A study of a compact high-efficiency zero-emission power plant with oxy-fuel combustion
PublikacjaThis paper discusses the application of global trends in gas cycles technology using oxy-fuel combustion. This is followed by a demonstration of a design solution for a new cycle with two enhanced energy-converting devices, namely a wet combustion chamber and a spray-ejector condenser. The proposed gas and steam cycle unit is contained within a single turbine, whose benefits combine those offered by gas turbines (high inlet temperatures)...
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Optimization and Modeling of Cr (VI) Removal from Tannery Wastewater onto Activated Carbon Prepared from Coffee Husk and Sulfuric Acid (H2SO4) as Activating Agent by Using Central Composite Design (CCD)
PublikacjaThe primary goal of this research is to lower the hexavalent chromium (Cr (VI)) concentration that has occurred from the growth of the tannery industry. As a result, the potential for heavy metal concentration is increasing day by day. Industrial effluent containing Cr (VI) contributes significantly to water pollution. Chromium hexavalent ion (Cr (VI)) in wastewater is extremely hazardous to the environment. It is critical to address...
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Group-9 Transition-Metal Suboxides Adopting the Filled-Ti2Ni Structure: A Class of Superconductors Exhibiting Exceptionally High Upper Critical Fields
PublikacjaTi2Ni and the related η-carbide structure are known to exhibit various intriguing physical properties. The Ti2Ni structure with the cubic space group Fd3̅m is surprisingly complex, consisting of a unit cell with 96 metal atoms. The related η-carbide compounds correspond to a filled version of the Ti2Ni structure. Here, we report on the structure and superconductivity in the η-carbide-type suboxides Ti4M2O with M = Co, Rh, and Ir....
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The evidence for the impact of policy on physical activity outcomes within the school setting: A systematic review
PublikacjaPurpose Despite the well-established health benefits of physical activity (PA) for young people (aged 4–19 years), most do not meet PA guidelines. Policies that support PA in schools may be promising, but their impact on PA behavior is poorly understood. The aim of this systematic review is to ascertain the level and type of evidence reported in the international scientific literature for policies within the school setting that...
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A new open-source software developed for numerical simulations usingdiscrete modeling methods
PublikacjaThe purpose of this work is to present the development of an open-source software based on a discrete description of matter applied to study the behavior of geomaterials. This software uses Object Oriented Programming techniques, and its methodology design uses three different methods, which are the Discrete Element Method (DEM) [F. Donzé, S.A. Magnier, Formulation of a three-dimensional numerical model of brittle behavior, Geophys....
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Modelling of shear zones during quasi-static granular silo flow using material point method (MPM)
PublikacjaThe paper focuses on confined silo flow of cohesionless sand. The problem considered is a quasi-static flow in a plane strain model silo with parallel walls simulated with the material point method (MPM). The simulation used a non-local hypoplastic constitutive model. Initially, the paper validated the implemented numerical approach with basic element tests and a plane strain compression test. The subsequent MPM calculations for...
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Intermolecular Interactions of Edaravone in Aqueous Solutions of Ethaline and Glyceline Inferred from Experiments and Quantum Chemistry Computations
PublikacjaEdaravone, acting as a cerebral protective agent, is administered to treat acute brain infarction. Its poor solubility is addressed here by means of optimizing the composition of the aqueous choline chloride (ChCl)-based eutectic solvents prepared with ethylene glycol (EG) or glycerol (GL) in the three different designed solvents compositions. The slurry method was used for spectroscopic solubility determination in temperatures...
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Nanoparticles preparation using microemulsion systems
PublikacjaMetallic nanoparticles become of current interests because they exhibit unique properties compared with those of metal atoms or bulk metal due to the quantum size effect and their large surface area, which make them attractive for applications in optics, electronics, catalysis biology and medicine. TiO2 has been used for environmental remediation purposes such as in the purification of water and air and also solar-to chemical energy...