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Search results for: NON-LINEAR DYNAMICS
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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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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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Adsorption dynamics of chlorinated hydrocarbons from multi-component aqueous solution onto activated carbon
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Editorial: smart modeling support for managing complexities and dynamics of knowledge-based systems-part 1
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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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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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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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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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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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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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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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A fast algorithm for computing the flux around non-overlapping disks on the plane
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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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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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Fatigue after COVID‐19 in non‐hospitalized patients according to sex
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Non-Newtonian lubrication of human hip joint for unsteady impulsive motion
PublicationTematem niniejszej pracy są parametry smarowania lepkosprężystą cieczą synowialną stawu biodrowego człowieka w czasie kilku, kilkunastu a nawet kilkudziesięciu mikrosekund po doznanym urazie. W niniejszej pracy rozpatruje się urazy wywołujące zmniejszenie lub zwiększenie wysokości i zmiany kształtu szczeliny stawu, które to zmiany po pewnym określonym czasie po doznanym urazie mogą zanikać. W konsekwencji takich urazów i to w...
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Non-Destructive Testing for the In Situ Assessment of the Ionic Flux in Cementitious Materials
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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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Non-ionic and zwitterionic forms of neutral arginine – an ab initio study
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ASSESSMENT OF SAFETY OF PAIN CONTROL BY NON-OPIOID OVER-THE COUNTER MEDICATIONS
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Effects of Non-Opioid Analgesics on the Cell Membrane of Skin and Gastrointestinal Cancers
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Primum non necere, czyli jak uczyć, żeby nie szkodzić
PublicationNiezbędna dla projektanta znajomość teorii kompozycji, stylów, kierunków,mód architektonicznych musi stanowić element wspomagający wciąż kształconą i pielęgnowana wrażliwość i umiejętność ekspresyjnego wyrażania emocji, przy użyciu form przestrzennych. Każdy student jest jedynym właścicielem i dysponentem swojej osobowości. To ona określa wrażliwość, ustala granice prywatności, rządzi emocjami i kreuje sposób ekspresji.
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Investigations of non-uniform structure of the tetacene layer by photoen-hanced current
PublicationBadano stany pułapkujące nośniki w powierzchniowych obszarach warstwy tetra-cenu. W badaniach wykorzystano metodę prądów fotowzmocnionych. Wykazano obe-cność różnych rozkładów energetycznych pułapek przy obu powierzchniach war-stw tetracenu.
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Modal control at energy performance index in reduced non-conservative system
PublicationW pracy rozważa się drgania niestacjonarnych układów mechanicznych modelowa-nych dyskretnie. Jednym ze sposobow nadzorowania tych drgań jest sterowanie optymalne przy energetycznym wskażniku jakości. Tymczasowe założenie o stac-jonarności układu daje możliwość wyznaczenia w trybie on-line optymalnego sygnału sterującego poszczególnymi postaciami drgań swobodnych układu a nas-tepnie - sterowanie układu niestacjonarnego wyznaczonym...
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Próba pomiaru rozwoju społecznego za pomocą wskaźników ''non - income''
PublicationArtykuł analizuje dotychczasowe próby pomiaru rozwoju społecznego. Przedstawione są w nim najczęściej spotykane indeksy rozwoju społecznego takie jak: PQLI, ISP, WISP oraz najnowsze - opracowane przez ONZ - HDI, HPI-1, HPI-2, GDI, GEM.
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Photoenhanced current as a tool for investigating non-uniform structures of tetracene layer.
PublicationPowierzchniowe prądy fotowzmocnione używane były jako narzędzie do badań fizycznych własności powierzchni warstw od strony podłoża, a także od strony przeciwległej podłożu.
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Polysaccharides-Based Hybrid Materials for Bio- and Non-Bio Sectors. Edytorial
PublicationThis special edition spotlights the recent research in the design, development, and emerging applications of polysaccharides-based hybrid materials for biotechnological and biomedical purposes. All the articles published in this issue underscore the significance of materials derived from cellulose, alginate, chitosan, starch, and carrageenan for various applications, including enzyme production, encapsulation, targeted drug delivery,...
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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-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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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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Fourier transforms on Cantor sets: A study in non-Diophantine arithmetic and calculus
PublicationFractals equipped with intrinsic arithmetic lead to a natural definition of differentiation, integration, and complex structure. Applying the formalism to the problem of a Fourier transform on fractals we show that the resulting transform has all the required basic properties. As an example we discuss a sawtooth signal on the ternary middle-third Cantor set. The formalism works also for fractals that are not self-similar.
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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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Non-Least Square GNSS Positioning Algorithm for Densely Urbanized Areas
PublicationThe paper introduces an essentially new algorithm for calculating the GNSS position as an alternative to the least-square method. The proposed approach can be widely applied to any positioning method that uses multiple position lines for position calculation and is an example ofhow using a numerical solution can improve position accuracy without access to historical data. In essence, the method is based on the adaptation of the...
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Voltammetric and biological studies of folate-targeted non-lamellar lipid mesophases
PublicationFolate-targeted lipid nanostructures are promising strategies for the development of biocompatible drug delivery systems. The objective of this study was to evaluate the efficacy of drug delivery to cancer cells by folate-targeted lipid mesophases, cubosomes (CUB) and hexosomes (HEX), loaded with doxorubicin (DOX). Three cancer-derived cell lines (KB, HeLa, T98G) exhibiting different expressional levels of folate receptor protein...
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A Non-local elasto-plastic model to describe localisations of deformation in concrete
PublicationPrzedstawiono wyniki numerycznej symulacji lokalizacji odkształceń stosując metodę elementów skończonych na bazie nielokalnego prawa sprężysto-plastycznego dla betonu. Prawo wykorzystuje długość charakterystyczną. Obliczenia dla ściskania jednoosiowego pokazały, że wyniki numeryczne nie zależą od siatki MES. Osiągnięto pełną regularyzację problemu brzegowego.
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First highly effective non-catalytic nitrobenzene reduction in UV/dithionite system with aniline production – Advanced reduction process (ARP) approach
PublicationAdvanced reduction processes (ARPs) are currently intensively investigated as an alternative to Advanced Oxidation Processes (AOPs). The study presents efficient reduction of nitrobenzene under non-catalytic conditions through reaction with free radicals having reductive potential. Effective conversion of nitrobenzene in a model wastewater solution, was obtained for sodium dithionite (SDT)/ dithionite (DTN). The developed process...
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Selection of material for X-ray tomography analysis and DEM simulations: comparison between granular materials of biological and non-biological origins
PublicationPhysical properties and X-ray tomography images of five different granular materials: glass bead, glass grit, short grain white rice, sorghum and clay granules (Seramis) are investigated to select the most promising materials for numerical simulations and time-lapse X-ray tomography imaging. The examined materials represent granular materials of non-biological origin (glass bead, glass grit and Seramis) and granular plant materials...
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Catalytic conversion of linear low density polyethylene into carbon nanomaterials under the combined catalysis of Ni2O3 and poly(vinyl chloride)
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Evaluation the environmental fate of pharmaceuticals using a level III model based on poly-parameter linear free energy relationships
PublicationOpisano możliwości zastosowania modelu ''Level III Model'' do opisu losu środowiskowego pozostałości farmaceutyków w środowisku. Zastosowany model umożliwia oszacowanie trwałości, stężeń oraz transportu poszczególnych zanieczyszczeń pomiędzy poszczególnymi elementami składowymi środowiska (powietrze, woda, gleba i osady denne).
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SU-FF-T-284: Linear Energy Transfer (LET) Dependence of BANG® Polymer Gel Dosimeters in Proton Beams
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Acute effects of unilateral and bilateral conditioning activity on countermovement jump, linear speed, and muscle stiffness: A randomized crossover study
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Analiza trwałości zmęczeniowej asfaltów drogowych i modyfikowanych z wykorzystaniem testu liniowego zwiększania amplitudy / Analysis of the fatigue life of neat and modified bitumens using linear amplitude sweep test
PublicationThe paper presents an evaluation of the fatigue resistance of selected Polish bituminous binders: neat bitumen 50/70, polymer modified bitumen PMB 45/80-55 and polymer highly modified bitumen PMB 45/80-80. The linear amplitude sweep (LAS) test, which is a new bitumen performance grading test developed in the USA, and was used to assess the fatigue life of the bitumens. Highly modified bitumen 45/80-80 showed 10-20 times higher...
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Global Approaches to Reduce Light Pollution from Media Architecture and Non-Static, Self-Luminous LED Displays for Mixed-Use Urban Developments
PublicationUrban environments have become significantly brighter and more illuminated, and cities now consider media architecture and non-static, self-luminous LED displays an essential element of their strategy to attract residents, visitors, and tourists in the hours after dark. Unfortunately, most often, they are not designed with care, consideration, and awareness, nor do they support the visual wellbeing and circadian rhythms of humans....
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Diamine derivatives of dimerized fatty acids and bio-based polyether polyol as sustainable platforms for the synthesis of non-isocyanate polyurethanes
PublicationA series of environmentally friendly non-isocyanate polyurethanes (NIPUs) were successfully prepared via the polyaddition reaction of bio-based polyether polyol-based cyclic carbonate with diamine derivative of dimerized fatty acids. The syntheses of NIPUs were realized by the three-step method in the absence of toxic solvents and, importantly, the process of carbonation did not require the use of elevated pressure. The effect...
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A dynamic vehicle-bridge model based on the modal identification results of an existing EN57 train and bridge spans with non-ballasted tracks
PublicationThis paper addresses the methodology of the bridge-vehicle dynamic model definition based on the free response measurements of an existing train and existing bridge spans. In the case of the railway vehicle, the methodology uses the impulse excitations of a single car by means of the wedge method. In the case of the bridge spans, free responses are collected after the passages of trains. The global modal parameters (frequencies...
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Advanced Sensor for Non-Invasive Breast Cancer and Brain Cancer Diagnosis Using Antenna Array with Metamaterial-Based AMC
PublicationMicrowave imaging techniques can identify abnormal cells in early development stages. This study introduces a microstrip patch antenna coupled with artificial magnetic conductor (AMC) to realize improved sensor for non-invasive (early-stage) breast cancer and brain cancer diagnosis. The frequency selectivity of the proposed antenna has been increased by the presence of AMC by creating an additional resonance at 2.276 GHz associated...
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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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Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers
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