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Search results for: NON-LINEAR DYNAMICS
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The literature review on boundary conditions of use for non-residential buildings
PublicationThis paper describes the results of qualitative and quantitative literature reviews on boundary conditions within educational buildings, emphasising the users' perspective. The reviews were performed before and during the COVID-19 pandemic using Scopus, Taylor& Francis, Web of Science databases. The boundary conditions understood as special characteristics for use and or precondition, determining specific features of buildings...
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Implementation of non-local integral models into commercial FE methods
PublicationArtykuł omawia implementacje nielokalnych modeli typu całkowego do komercyjnych programów MES. Implementacje pokazano na przykładzie programu Abaqus.
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Modelling of concrete behaviour with a non-local continuum damage approach
PublicationW artykule przedstawiono wyniki numerycznej dla różnych problemów brzegowych związanych z powstawaniem rys w betonie. Obliczenia wykonano przy zastosowaniu modelu zniszczeniowego (z uwzględnieniem degradacji sztywności). Do opisu rys, model rozszerzono o nielokalność.
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Modelling of steady state and transient performance of the synchronous generator considering harmonic distortions caused by non-uniform saturation of the pole shoe
PublicationIn this paper a synchronous generator model is described. This model is developed on the assumption that in loaded and no load conditions the saturation effect affects the pole shoe in a different way. The developed model is based on the multiple saliency model and is formulated using winding function approach in machine variables. The influence of the non-uniform saturation of the pole shoe in load conditions on the performance...
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublicationPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Non-toxic fluorine-doped TiO2 nanocrystals from TiOF2 for facet-dependent naproxen degradation
PublicationIn the present study, the photocatalytic degradation of naproxen (NPX), which is a nonsteroidal anti-inflammatory drug (NSAID), frequently detected in drinking water, was investigated. The F-doped TiO2 with defined morphology was successfully obtained from TiOF2 and applied for photocatalytic degradation under UV-vis and visible light. All samples were characterised by X-ray diffraction, scanning electron microscopy, X-ray photoelectron...
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Synthesis and structural characterization of bio-based bis(cyclic carbonate)s for the preparation of non-isocyanate polyurethanes
PublicationBio-based cyclic carbonates are of significant research interest as monomers for non-isocyanate polyurethane (NIPU) synthesis. This research describes the synthesis of a series of five-membered bis(cyclic carbonate)s using bio-based polyether polyols (PO3G) with different molecular weights (250, 650 and 1000 g mol−1) and carbon dioxide as green feedstocks. The utilization of CO2 as a source of carbon in the chemical reaction is...
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Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublicationAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
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<title>Cavity control system advanced modeling and simulations for TESLA linear accelerator and free electron laser</title>
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Relationships between Linear Sprint, Lower-Body Power Output and Change of Direction Performance in Elite Soccer Players
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MO‐F‐214‐06: Linear Energy Transfer Response of Polymer Gel Dosimeters in Therapeutic Proton Beams
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Numerical and experimental investigation of guided ultrasonic wave propagation in non-uniform plates with structural phase variations
PublicationThe article presents the results of numerical and experimental investigations of guided wave propagation in aluminum plates with variable thickness. The shapes of plate surfaces have been specially designed and manufactured using a CNC milling machine. The shapes of the plates were defined by sinusoidal functions varying in phase shift, which forced the changes in thickness variability alongside the propagation path. The main aim...
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Transcriptional profile of in vitro expanded human epidermal progenitor cells for the treatment of non-healing wounds
PublicationBackground Epidermal progenitor cells (EPCs) have been under extensive investigation due to their increasing potential of application in medicine and biotechnology. Cultured human EPCs are used in the treatment of chronic wounds and have recently became a target for gene therapy and toxicological studies. One of the challenges in EPCs culture is to provide a high number of undifferentiated, progenitor cells displaying high viability...
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Defense mechanisms and borderline personality organization among COVID-19 believers and non-believers during complete lock-down
PublicationThe aim of the current study was to investigate whether a specific social perception of the pandemic—believing or not in COVID-19—predicts borderline personality organizations and whether this relationship is mediated by more primitive maladaptive mechanisms—splitting, denial, and dissociation. The online study included 720 organization aged 25–45. Participants were diverse in terms of place of residence, being in a relationship,...
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Typology, current state and non-destructive testing of timber roof trusses of historic churches in the West Vistula Delta, Poland
PublicationThis paper presents the current state of conservation of historic roof churches located in the Żuławy of Gdańsk (Poland). It also describes the architecture of these temples, the region itself and old carpentry techniques for constructing roof trusses. Interdisciplinary tests were carried out in six churches. The geometry of the load bearing structures, the moisture content and the carpentry technique were specified. The field...
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Bio and slide bearings: their lubrication by non-Newtonian fluids and application in non conventional systems. Vol.3. Tribology processes for cells human joints and micro-bearings
PublicationW niniejszej monografii przedstawiony został aktualny pogląd dotyczący procesu smarowania stawów człowieka od strony mechaniki, a szczególnie hydromechaniki i metod matematycznych. Wyznaczono pola prędkości przepływu lepkiej, odżywczej nie Newtonowskiej cieczy biologicznej, a także powstające siły tarcia w trakcie ruchu cieczy w warstwie granicznej wokoło współpracujących powierzchni. Dodatkowo rozpatrywano przepływy potencjalne...
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublicationIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Design and Validation of Ultra-Compact Metamaterial-Based Biosensor for Non-Invasive Cervical Cancer Diagnosis in Terahertz Regime
PublicationCervical cancer belongs to the most dangerous types of cancers posing considerable threat to women’s survival. It is most often diagnosed in the advanced stages as precancerous lesions are often symptom-free and difficult to identify. Microwave imaging, especially in terahertz (THz) range, is a convenient and noninvasive cancer detection tool. It enables characterization of biological tissues and discrimination between healthy...
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New approach for e-cigarette aerosol collection by an original automatic aerosol generator utilizing melt-blown non-woven fabric
PublicationCurrently, there is lack of standardized conditions for the collection and analysis of e-cigarette (EC) aerosol. Considering the urgent need for the development of these guidelines, a procedure for EC aerosol analysis was developed. A novel automatic e-cigarette aerosol generator was designed. For the first time, melt-blown non-woven fabric was applied for the effective uptake of compounds released from vaporized e-liquid. The...
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Computational analysis of an infinite magneto-thermoelastic solid periodically dispersed with varying heat flow based on non-local Moore–Gibson–Thompson approach
PublicationIn this investigation, a computational analysis is conducted to study a magneto-thermoelastic problem for an isotropic perfectly conducting half-space medium. The medium is subjected to a periodic heat flow in the presence of a continuous longitude magnetic field. Based on Moore–Gibson–Thompson equation, a new generalized model has been investigated to address the considered problem. The introduced model can be formulated by combining...
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Bio‑derived polyurethanes obtained by non‑isocyanate route using polyol‑based bis(cyclic carbonate)s—studies on thermal decomposition behavior
PublicationNon-isocyanate polyurethanes (NIPUs) constitute one of the most prospective groups of eco-friendly materials based on their phosgene-free synthesis pathway. Moreover, one of the steps of their obtaining includes the use of carbon dioxide (CO 2 ), which allows for the promotion of the development of carbon dioxide capture and storage technologies. In this work, non- isocyanate polyurethanes were obtained via three-step synthesis...
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Study of Direct Methanol Fuel Cell Process Dynamics Using Dynamic Electrochemical Impedance Spectroscopy
PublicationA new technique, which was developed to characterize the direct methanol fuel cell under work conditions, has been presented in this paper. The impedance measurements were made using dynamic electrochemical impedance spectroscopy research technique in the galvanostatic mode, using multiple sinusoidal excitation. Obtained results show, that together with an increase of the temperature and working load, the global impedance...
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Editorial: smart modeling support for managing complexities and dynamics of knowledge-based systems-part 1
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Molecular dynamics simulation of human neurohypophyseal hormone receptors complexed with oxytocin—modeling of an activated state
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Orientational Order and Dynamics of Nematic Multipodes Based on Carbosilazane Cores Using Optical and Dielectric Spectroscopy
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Band structure, Born effective charges, and lattice dynamics of CuInS2 from ab initio calculations
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UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics
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Adsorption dynamics of chlorinated hydrocarbons from multi-component aqueous solution onto activated carbon
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Computational Fluid Dynamics and Experimental Studies of a New Mixing Element in a Static Mixer as a Heat Exchanger
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublicationPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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Early stages of condensation from the gaseous phase in a H2O-N2 system: a molecular dynamics study.
PublicationW pracy przedstawiono wyniki symulacji wczesnych etapów kondensacji z fazy gazowej w układzie xH2O (1-x)N2. Przeanalizowano całkowitą liczbę klastrów, średni rozmiar klastra i rozmiar klastra maksymalnego w funkcji czasu.
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublicationTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublicationIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
PublicationExascale computing has been a dream for ages and is close to becoming a reality that will impact how molecular simulations are being performed, as well as the quantity and quality of the information derived for them. We review how the biomolecular simulations field is anticipating these new architectures, making emphasis on recent work from groups in the BioExcel Center of Excellence for High Performance Computing. We exemplified...
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On dynamics of flexible branched shell structures undergoing large overall motion using finite elements
PublicationZaprezentowano autorski algorytm do analizy dynamicznej powłok sprężystych oparty na niejawnym schemacie Newmarka. Rozważania dotyczą całkowania po czasie dynamicznych równań ruchu sformułowanych w ramach nieliniowej sześcioparametrowej teorii powłok. Opracowanie zawiera pewne elementy analizy statycznej, poprzedzającej badania dynamiczne. Przykłady numeryczne prezentują zastosowanie algorytmu stanowią podstawową część pracy.
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Dynamic modeling of non-cylindrical curved viscoelastic single-walled carbon nanotubes based on the second gradient theory
PublicationThis paper is devoted to the theoretical study of the dynamic response of non-cylindrical curved viscoelastic single-walled carbon nanotubes (SWCNTs). The curved nanotubes are largely used in many engineering applications, but it is challenging in understanding mechanically the dynamic response of these curved SWCNTs when considering the influences of the material viscosity. The viscoelastic damping effect on the dynamic response...
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Non-Coaxially Rotating Motion in Casson Martial along with Temperature and Concentration Gradients via First-Order Chemical Reaction
PublicationThe effect of non-coaxial rotation on the transport of mass subjected to first-order chemical reaction is studied analytically. The effects of thermal radiation, buoyancy, constructive and destructive chemical reactions along with Casson fluid in rotating frame are discussed. Time evolution of primary and secondary velocities, energy and solute particles are analyzed. The behavior of flow under the variation of intensity of magnetic...
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Damage imaging algorithm for non-destructive inspection of CFRP/steel adhesive joints based on ultrasonic guided wave propagation
PublicationThe paper concerns assessing the quality of the adhesive connection between a steel plate and the reinforcing CFRP laminate. A three-stage algorithm for non-destructive damage imaging was developed. As the first step, an initial study involving dispersion curves of joint components was executed to determine the material parameters and the appropriate excitation frequency. During the second step, damage identification in three-layer...
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9,10-Dioxoanthracenyldithiocarbamates effectively inhibit the proliferation of non-small cell lung cancer by targeting multiple protein tyrosine kinases
PublicationAnthraquinones have attracted considerable interest in the realm of cancer treatment owing to their potent anticancer properties. This study evaluates the potential of a series of new anthraquinone derivatives as anticancer agents for non-small-cell lung cancer (NSCLC). The compounds were subjected to a range of tests to assess their cytotoxic and apoptotic properties, ability to inhibit colony formation, pro-DNA damage functions,...
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Checkpointing of Parallel MPI Applications using MPI One-sided API with Support for Byte-addressable Non-volatile RAM
PublicationThe increasing size of computational clusters results in an increasing probability of failures, which in turn requires application checkpointing in order to survive those failures. Traditional checkpointing requires data to be copied from application memory into persistent storage medium, which increases application execution time as it is usually done in a separate step. In this paper we propose to use emerging byte-addressable...
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Higher platelet counts correlate to tumour progression and can be induced by intratumoural stroma in non-metastatic breast carcinomas
PublicationBackground Platelets support tumour progression. However, their prognostic significance and relation to circulating tumour cells (CTCs) in operable breast cancer (BrCa) are still scarcely known and, thus, merit further investigation. Methods Preoperative platelet counts (PCs) were compared with clinical data, CTCs, 65 serum cytokines and 770 immune-related transcripts obtained using the NanoString technology. Results High normal...
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Modeling of the finite amplitude plane wave propagation in non-dissipative medium
PublicationPraca prezentuje wyniki analizy teoretycznej zagadnienia propagacji fali płaskiej o skończonej amplitudzie w ośrodku wodnym bez dyssypacji. Przedstawiono model matematyczny i przykładowe wyniki obliczeń numerycznych. Model matematyczny zbudowano w oparciu o jednowymiarowe równania mechaniki płynów. Do rozwiązania zagadnienia zastosowano metodę różnic skończonych. Analizowano zmiany ciśnienia i zmiany widma. Badano zbieżność i dokładność...
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The cytokine profile of mature milk from smoking and non-smoking mothers
PublicationZweryfikowano wpływ palenia kobiet na poziom cytokin (IL-1α, IL-1β, IL-6, IL-8, IL-10 i TNF-α) w mleku ludzkim w 30-32 dni po porodzie. Badana grupa składała się z 24 kobiet po porodzie, które deklarowały palenie więcej niż pięciu papierosów dziennie. Grupę kontrolną stanowiło 45 niepalących kobiet. W porównaniu do kobiet niepalących w mleku kobiet palących stwierdzono znacznie wyższe stężenia cytokiny IL-1α (P = 0,04). Nie stwierdzono...
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Non-matrix reference matrials- chalanges in the preparation of standard gas mixtures
PublicationIn the last few years particularly great pressure is exerted on quality control and assurance of analytical measurement results. An invaluable role in this process is played by reference materials. The paper presents the characteristics of basic types of reference materials, with particular attention to gaseous reference materials. In addition, a review of literature on techniques of preparation of gaseous standard materials, published...
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Modeling of natural convection with Smoothed Particle Hydrodynamics: Non-Boussinesq formulation
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Non-quadratic quality criteria in parameter estimation of continuous-time models
PublicationW pracy wykorzystuje się procedury estymacji parametrycznej do identyfikacji modeli z czasem ciągłym. Rozważane algorytmy minimalizują wskaźnik jakości w postaci sumy lub całki wartości bezwzględnej błędu predykcji. Zastosowanie techniki zmiennych instrumentalnych umożliwia ponadto znaczące polepszenie dokładności ocen parametrów, a wprowadzony do w procedur estymacji mechanizm ważenia błędów predykcji pozwala identyfikować modele...
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Non-matrix reference materials-the challenges in the preparation of standard gas mixtures
PublicationIn the last few years particularly great pressure is exerted on quality control and assurance of analytical measurement results. An invaluable role in this process is played by reference materials. The paper presents the characteristics of basic types of reference materials, with particular attention to gaseous reference materials.
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Identification and non-integer order modelling of synchronous machines operating as generator
PublicationThis paper presents an original mathematical model of a synchronous generator using derivatives of fractional order. In contrast to classical models composed of a large number of R-L ladders, it comprises half-order impedances, which enable the accurate description of the electromagnetic induction phenomena in a wide frequency range, while minimizing the order and number of model parameters. The proposed model takes into account...
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Application of non-metal doped titania for inverted polymer solar cells
PublicationDomieszkowany jodem oraz domieszkowany jodem ditlenek tytanu uzyto jako warstwę buforową w ogniwie ITO/X-TiO2?P3HT-PCMB /MnO2/ Ag.Warswty X-TiO2 nalożono metodą spin-coatingu z zawiesiny nanocząstek w DMSO. Jednorodne struktury scharakteryzowane pod względem morfologii mikroskopowo metodą AFM. Charakterystyka prądowo-napięciowa urzdzeń wskazuje iż domieszkowany jodem TiO2 pozwala osiągnąć lepsze parametry PCE (1,67%) i prąd zwarcia...
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Non-ionic and zwitterionic forms of neutral arginine – an ab initio study
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