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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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Improved degradation of etodolac in the presence of core-shell ZnFe2O4/SiO2/TiO2 magnetic photocatalyst
PublikacjaIn the present study, susceptibility to photocatalytic degradation of etodolac, 1,8-diethyl-1,3,4,9 – tetrahydro pyran - [3,4-b] indole-1-acetic acid, which is a non-steroidal anti-inflammatory drug frequently detected in an aqueous environment, was for the first time investigated. The obtained p-type TiO2-based photocatalyst coupled with zinc ferrite nanoparticles in a core-shell structure improves the separation and recovery...
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On the mechanism of photocatalytic reactions on CuxO@TiO2 core–shell photocatalysts
PublikacjaTitania (titanium(IV) oxide) is a highly active, stable, cheap and abundant photocatalyst, and is thus commonly applied in various environmental applications. However, two main shortcomings of titania, i.e., charge carrier recombination and inactivity under visible-light (vis) irradiation, should be overcome for widespread commercialization. Accordingly, titania has been doped, surface modified and coupled with various ions/compounds,...
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Jedno- i wielordzeniowe heteroleptyczne silanotiolany Co(II) i Ni(II) - badania strukturalne, spektroskopowe i magnetyczne
PublikacjaDoniesienia literaturowe wskazują na możliwość zastosowania związków kompleksowych Co(II) i Ni(II) jako jednocząsteczkowe magnesy molekularne (SMM). Wysiłki naukowców skupiają się na poznaniu zależności pomiędzy strukturą molekularną związków, a ich właściwościami magnetycznymi. Znane są przykłady związków typu SMM opartych na jonach Co(II) i Ni(II), w których metal koordynowany jest przez miękkie S-donorowe ligandy tiolanowe,...
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The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
PublikacjaBy the reaction of benzoyl chloride, potassium isothiocyanate and the appropriate halogenoaniline, i.e. 2/3/4-(bromo/iodo)aniline, we have obtained five new 1-benzoyl-3-(halogenophenyl)thioureas, namely, 1-benzoyl-3-(2-bromophenyl)- thiourea and 1-benzoyl-3-(3-bromophenyl)thiourea, C14H11BrN2OS, and 1-benzoyl-3-(2-iodophenyl)thiourea, 1-benzoyl-3-(3-iodophenyl)thiourea and 1-benzoyl-3-(4-iodophenyl)thiourea, C14H11IN2OS. Structural...
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Simplified Map-based Selection of Optimal Spindle Speeds When Milling Complex Structures
PublikacjaIn the paper a method for selecting optimal spindle speeds for complex structures during milling operations is presented. It is based on the selection of the spindle speed in accordance with a simple equation resulting from the minimisation of vibration energy, which leads to the minimisation of the work of cut-ting forces presented in previous elaborations by the authors [1]. Optimal spindle speeds are obtained for many points...
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EM-Driven Multi-Objective Optimization of Antenna Structures in Multi-Dimensional Design Spaces
PublikacjaFeasible multi-objective optimization of antenna structures is presented. An initial set of Pareto optimal solutions is found using a multi-objective evolutionary algorithm (MOEA) working with a fast surrogate antenna model obtained by kriging interpolation of coarse-discretization EM simulation data. To make the surrogate construction computationally feasible in multi-dimensional design space, the space subset containing non-dominated...
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A new time-frequency detection method of stray current field interferenceon metal structures.
PublikacjaA new detection method has been presented of stray current field interference on underground metal structures. The method employs short time Fourier transformation (STFT). This method of analysis allows determination of signal spectral power density changes (e.g., structure potential) in the function of time. In the paper results have been presented of total time–frequency analysis of a pipeline potential in a stray current field...
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Fragility analysis of structural pounding between adjacent structures arranged in series with various alignment configurations under near‑field earthquakes
PublikacjaA major cause of local to total damages is related to structural pounding in a large number of past earthquakes. In general, these collisions take place as a result of differences in the dynamic characteristics of the colliding structures. To acquire a better perception of the behavior of structures, in this paper, three structures featuring different heights are modeled in series and with various configurations next to each other...
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Sub-national structures matter when evaluating physical activity promotion: Lessons from Germany
PublikacjaBackground Public policies are increasingly acknowledged as important part of promoting physical activity (PA). However, especially in states with sub-national administrative structures such as Germany, national and sub-national approaches differ considerably. In Germany, sport for all (SfA) promotion is mostly organized at sub-national level, which is usually not covered in national evaluations. Knowledge of these structures helps...
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Structural, magnetic and spectral properties of tetrahedral cobalt(II) silanethiolates: a variety of structures and manifestation of field-induced slow magnetic relaxation
PublikacjaBlue crystals of five heteroleptic cobalt(II) silanethiolates 1–5 have been obtained by the reaction of [Co{SSi (tBuO)3}2(NH3)]2 with aminopyridines and aminomethylpyridines at an appropriate molar ratio and their structural, spectral, thermal and magnetic properties have been established and described. All complexes 1–5 contain Co(II) ions in a tetrahedral CoN2S2 environment formed by (tBuO)3SiS− residues and pyridines and present...
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Fast multi-objective design optimization of microwave and antenna structures using data-driven surrogates and domain segmentation
PublikacjaPurpose Strategies and algorithms for expedited design optimization of microwave and antenna structures in multi-objective setup are investigated. Design/methodology/approach Formulation of the multi-objective design problem oriented towards execution of the population-based metaheuristic algorithm within the segmented search space is investigated. Described algorithmic framework exploit variable fidelity modeling, physics- and...
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Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail
PublikacjaAmphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion – presumably dimers – are believed to act differently on fungal (ergosterol-rich)...
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Improved selectivity compact band-stop filter with gosper fractal-shaped defected ground structures
PublikacjaA novel band-stop filter using Gosper fractal-shaped defected ground structures has been designed and manufactured. The improvement in the filter selectivity has been achieved by introducing a multiresonance fractal-shaped defect leading to a higher filter order, simultaneously maintaining its compact size. The experimental results prove the validity of proposed solution and its utility in novel miniaturized and severe requirement...
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Non-Linear Analysis of Structures Utilizing Load-Discretization of Stiffness Matrix Method with Coordinate Update
PublikacjaThis paper proposes a stiffness method based structural analysis algorithm for geometrically non-linear structures. In this study, the applied load on the joints has been discretized to a sequence of a few loadings applied. Each loading step produces incremental external nodal displacements, which are added to the corresponding coordinates to get a new geometrical shape of the structure. This process is iteratively repeated until...
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Image-based numerical modeling of the tensile deformation behavior and mechanical properties of additive manufactured Ti–6Al–4V diamond lattice structures
PublikacjaThis work concerns the numerical modeling of the deformation process and mechanical properties of structures obtained by the additive method laser power bed fusion (LPBF). The investigation uses diamond structures of Ti–6Al–4V titanium implantation alloy with various relative densities. To model the process of tensile deformation of the materials, geometric models were used, mapping the realistic shape of the examined structures....
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Formation of Protein Networks between Mucins: Molecular Dynamics Study Based on the Interaction Energy of the System
PublikacjaMolecular dynamics simulations have been performed for a model aqueous solution of mucin. As mucin is a central part of lubricin, a key component of synovial fluid, we investigate its ability to form cross-linked networks. Such network formation could be of major importance for the viscoelastic properties of the soft-matter system and crucial for understanding the lubrication mechanism in articular cartilage. Thus,the inter- and...
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublikacjaA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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On Improved-Reliability Design Optimization of High-Frequency Structures Using Local Search Algorithms
PublikacjaThe role of numerical optimization has been continuously growing in the design of high-frequency structures, including microwave and antenna components. At the same time, accurate evaluation of electrical characteristics necessitates full-wave electromagnetic (EM) analysis, which is CPU intensive, especially for complex systems. As rigorous optimization routines involve repetitive EM simulations, the associated cost may be significant....
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublikacjaOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Investigating the Effects of Geometrical Parameters of Re-Entrant Cells of Aluminum 7075-T651 Auxetic Structures on Fatigue Life
PublikacjaIn this study, the effects of two geometrical parameters of the re-entrant auxetic cells, namely, internal cell angle (θ) and H/L ratio in which H is the cell height, and L is the cell length, have been studied on the variations of Poisson’s ratio and fatigue life of Aluminum 7075-T6 auxetic structures. Five different values of both the H/L ratio and angle θ were selected. Numerical simulations and fatigue life predictions have...
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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Shaking table experimental study on the effectiveness of polymer bearings for seismic isolation of structures
PublikacjaSeismic isolation has been recognised to be a very effective way of protecting structures from damage during earthquakes. It allows us to extend the natural period of the structure and therefore avoid resonance with the ground motion. Moreover, by increasing damping in the isolation devices, more energy can be dissipated and thus the structural response can be further reduced. The aim of this paper is to show the results of the...
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Kriging metamodels and design re‐utilization for fast parameter tuning of antenna structures
PublikacjaThe paper addresses the problem of computationally efficient electromagnetic (EM)‐driven design closure of antenna structures. The foundations of the presented approach are fast kriging interpolation metamodels, utilized for two purposes: (a) producing a good starting point for further parameter tuning, and (b) yielding a reasonable Jacobian matrix estimate to jump‐start the optimization procedure. The models are rendered using...
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublikacjaNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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A higher order transversely deformable shell-type spectral finite element for dynamic analysis of isotropic structures
PublikacjaThis paper deals with certain aspects related to the dynamic behaviour of isotropic shell-like structures analysed by the use of a higher order transversely deformable shell-type spectral finite element newly formulated and the approach known as the Time-domain Spectral Finite Element Method (TD-SFEM). Although recently this spectral approach is reported in the literature as a very powerful numerical tool used to solve various...
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Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublikacjaShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublikacjaOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Rapid Yield Estimation and Optimization of Microwave Structures Exploiting Feature-Based Statistical Analysis
PublikacjaIn this paper, we propose a simple, yet reliable methodology to expediteyield estimation and optimization of microwave structures. In our approach,the analysis of the entire response of the structure at hand (e.g., $S$-parameters asa function of frequency) is replaced by response surface modeling of suitablyselected feature points. On the one hand, this is sufficient to determinewhether a design satisfies given performance specifications....
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Solubility of dapsone in deep eutectic solvents: Experimental analysis, molecular insights and machine learning predictions
PublikacjaBackground. Dapsone (DAP) is an anti-inflammatory and antimicrobial active pharmaceutical ingredient used to treat, e.g., AIDS-related diseases. However, low solubility is a feature hampering its efficient use. Objectives. First, deep eutectic solvents...
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Theoretical and experimental analysis of guided wave propagation in plate-like structures with sinusoidal thickness variations
PublikacjaGuided waves have attracted significant attention for non-destructive testing (NDT) and structural health monitoring (SHM) due to their ability to travel relatively long distances without significant energy loss combined with their sensitivity to even small defects. Therefore, they are commonly used in damage detection and localization applications. The main idea of incorporating guided waves in NDT and SHM is based on processing...
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Accurate Modeling of Antenna Structures by Means of Domain Confinement and Pyramidal Deep Neural Networks
PublikacjaThe importance of surrogate modeling techniques has been gradually increasing in the design of antenna structures over the recent years. Perhaps the most important reason is a high cost of full-wave electromagnetic (EM) analysis of antenna systems. Although imperative in ensuring evaluation reliability, it entails considerable computational expenses. These are especially pronounced when carrying out EM-driven design tasks such...
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Wavelet analysis for damage identification in composite structures
Publikacjaw pracy zaproponowano metodę analizy sygnalu opartą o transformatę falkową, pozwalajacą na identyfikcaje pęknięcia zmęczeniowego w jednowymiarowych elementach konstrukcyjnych wykonanych z materialow kompozytowych
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Wavelet Analysis for Damage Identification in Composite Structures
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Wave propagation in plate structures for crack detection
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MAINTENANCE OF BASIC DRAINAGE STRUCTURES IN THE STARGARD DISTRICT
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Parameterized diagnostic module implemented in FPGA structures
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Special Issue: “Non-Destructive Testing of Structures”
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Functionality stored in the structures of cyclodextrin–porphyrinoid systems
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Meander microstrip line with defected ground structures
PublikacjaW artykule omówiono koncepcję miniaturyzacji sekcji linii mikropaskowej poprzez modyfikację brzegu linii oraz warstwy metalizacji masy. W pracy zaprezentowano projekt oraz wyniki eksperymentu sprzęgacza gałęziowego skonstruowanego w oparciu o linię meandrową z zaburzoną warstwą metalizacji masy. Pomierzone charakterystyki transmisyjne potwierdzają atrakcyjność zastosowanych metod redukcji zajmowanej przez układ powierzchni. Osiągnięto...
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Factors that strengthen and weaken the identity of the cluster structures
PublikacjaThe main aim of this paper is the application of "identity" to the issues related to "clustering process" and particularly - to the cooperation in the clusters and the cluster initiatives. The authors distinguish these factors that have the greatest influence on the formation and maintenance of identity in mentioned networks of cooperation.
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Propagation of elastic waves in shell-like structures
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Damage detection in riveted structures by laser measurements
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Two pseudopolymorphs of licl trimers with semicubane structures
PublikacjaCząsteczki tytułowych związków w ciele stałym przyjmują strukturę semikubanów - jest to pierwsza tego typu struktura dla solwatowanego chlorku litu. Jej budowę można opisać jako kuban [Li4Cl4(OPEt3)4], w którym jedna z cząsteczek LiCl została usunięta. Brak tej cząsteczki, a dokładniej mostkującego atomu Li, powoduje deformację struktury kubanu. Naroża zdeformowanego kubanu stanowią trzy atomy litu pochodzące z LiCl oraz cztery...
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Impedance measurements of coating properties on bridge structures
PublikacjaPomiary impedancyjne pozwalają na prostą ocenę właściwości ochronnych powłok ochronnych i wykładzin. Pomiary stosuje się w celu porównania powłok, monitorowania ich właściwości i oceny mechanizmu działania. Metodyka jest z powodzeniem stosowana w pomiarach laboratoryjnych. Pomiary terenowe są bardziej skomplikowane ponieważ wymagają w pełni kontrolowanych komputerowo przyrządów, kontroli warunków pogodowych oraz wielu innych parametrów...
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Wave propagation in plate structures for crack detection.
PublikacjaW pracy przedstawiono analizę propagacji fali poprzecznej w płycie z pęknięciem. Do modelowania zagadnienia zastosowano metodę elementów spektralnych.
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Modal FEM Analysis of Ferrite Resonant Structures
PublikacjaThe finite-element method (FEM) is applied for modal analysis of ferrite-loaded spherical resonators. To improve the efficiency of the numerical calculations, the body-of-revolution (BOR) technique is utilized. Due to the frequency-dependent ferrite permeability, FEM leads to a nonlinear eigenvalue problem that is challenging to solve. To this end, Beyn’s method is proposed. The effectiveness of the proposed approach is confirmed...
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Molecular transformation of dissolved organic matter in manganese ore-mediated constructed wetlands for fresh leachate treatment
PublikacjaThe organic matter (OM) and nitrogen in Fresh leachate (FL) from waste compression sites pose environmental and health risks. Even though the constructed wetland (CW) can efficiently remove these pollutants, the molecular-level transformations of dissolved OM (DOM) in FL remain uncertain. This study reports the molecular dynamics of DOM and nitrogen removal during FL treatment in CWs. Two lab-scale vertical-flow CW systems were...
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Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublikacjaDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...