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Wyniki wyszukiwania dla: Molecular dynamics simulations
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Application of a cellular automaton to simulations of granular flow in silos
PublikacjaA cellular automaton based on a gas model of hydrodynamics was used to calculate the kinematics of non-cohesive granular materials during confined flow in a mass flow and funnel flow model silo. In the model, collisions of particles were taken into account during granular flow. In addition, a simplified automaton was used wherein granular flow was assumed as an upward propagation of holes through a lattice composed of cells representing...
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FE-simulations of a direct and a true simple shear test
PublikacjaPorównano dwa aparaty ścinania: aparat bezpośredniego ścinania i aparat prostego ścinania. Analizy pola naprężeń i odkształceń dokonano stosując metodę elementów skończonych i mikropolarne prawo hypoplastyczne. Analiza ta pokazała, że pole naprężeń i odkształceń jest niejednorodne w obu aparatach, szczególnie w aparacie bezpośredniego ścinania.
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3D DEM simulations of fracture in reinforced concrete beams
PublikacjaArtykuł dotyczy zachowania się belki żelbetowej bez zbrojenia pionowego przy trzypunktowym zginaniu. Belka uległa zniszczeniu wskutek ścinania z powodu obecności nadmiernego zbrojenia podłużnego. Eksperymenty przeprowadzono w skali laboratoryjnej z wykorzystaniem systemu mikro-CT, a następnie odtworzono je w analizach numerycznych stosując metodą elementów dyskretnych 3D (DEM). Zastosowano 4-fazowy model betonu z mezostrukturą,...
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FE-simulations of a direct wall shear box test.
PublikacjaW artykule przedstawiono wyniki numerycznej anlizy lokalizacji odkształceń stycznych w materiałach granulowanych podczas bezposredniego ścinania przy ścianie. Obliczenia przeprowadzono z mikropolarnym modelem hipoplastycznym. Obliczenia wykonano w płaskim stanie odkształcenia stosując metodę elementów skończonych. Wyniki numeryczne porównano z wynikami doświadczalnymi.
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NUMERICAL SIMULATIONS OF GAP FLOW ABOVE ROTATING DISK
PublikacjaA rotating disk can be considered a basic configuration for the investigati ons of the impact of various conditions on the flow through the clearance between the s hrouded turbine blade and the casing. Numerical calculations using Fine/Turbo Numeca were conducted to examine the influence of the rotational velocity and the pressure differ ence across the disk on the flow conditions, especially the mass flow through the clearance....
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Broken-dam simulations using Smoothed Particle Hydrodynamics
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A concept of heterogeneous numerical model of concrete for GPR simulations
PublikacjaThe Ground Penetrating Radar (GPR) method, which is increasingly being used in the non-destructive diagnostics of reinforced concrete structures, often needs more accurate interpretation tools for analysis of experimental data. Recently, there has been growing interest in developing of various numerical models for exhaustive understanding of GPR data. This paper presents the concept of a heterogeneous numerical model of concrete,...
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CFD Simulations and Tests of a Prototype Flow Control Valve
PublikacjaIn this paper a prototype of a flow control valve is described and numerically simulated. The flow control valve is used in hydraulic systems to maintain constant fluid flow despite changing loads of a receiver. The standard construction of this type of valves is modified mainly by eliminating the spring. The prototype consists the hydrostatically unloaded throttle valve and pressure ratio valve substituting pressure difference...
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Micelle-bound conformations of neurohypophyseal hormone analogues modified with a Cα-disubstituted residue: NMR and molecular modelling studies
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Machine Dynamics Research
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Tadeusz Stolarski prof. dr hab. inż.
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Low-energy electron scattering from molecular hydrogen: Excitation of the X1Σg+ to b3Σu+ transition
PublikacjaWe present time-of-flight differential cross-section measurements and convergent close-coupling calculations of differential cross sections for the electron-impact excitation of the X 1 g + → b 3 u + transition in molecular hydrogen. A part of this work was recently published [M. Zawadzki et al., Phys. Rev. A 97, 050702(R) (2018)]. In this work, agreement between theory and experiment is excellent overall, and marks a transition...
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Synthesis, Molecular Structure, Anticancer Activity, and QSAR Study of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)Benzenesulfonamide Derivatives
PublikacjaA series of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)benzenesulfonamides were synthesized from 4-amino-N-(aryl/heteroaryl)benzenesulfonamides and 2,5-dimethoxytetrahydrofuran. All the synthesized compounds were evaluated for their anticancer activity on HeLa, HCT-116, and MCF-7 human tumor cell lines. Compound 28, bearing 8-quinolinyl moiety, exhibited the most potent anticancer activity against the HCT-116, MCF-7, and HeLa cell lines,...
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Stochastic approach to the dynamics of marine floating object
PublikacjaAnalizowany jest ruch jednostki pływającej z uwzględnieniem w równaniach stochastycznych nieliniowości, występującej w wymuszeniach zewnętrznych działających na obiekt. Stochastyczne równania różniczkowe są zapisane dla sprzężonych ruchów symetrycznych.
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Stochastic approach to the dynamics of a linear floating object
PublikacjaArtykuł stanowi prezentację metody różniczkowych równań stochastycznych w zastosowaniu do analizy dynamiki obiektów pływających. Analizowany jest ruch jednostki pływającej jako obiektu liniowego z uwzględnieniem w równaniach stochastycznych nieliniowości, występującej w wymuszeniach zewnętrznych działających na obiekt. Stochastyczne równania różniczkowe są zapisane dla sprzężonych ruchów symetrycznych.
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Lattice dynamics of the rare-earth element samarium
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First-principles calculations of the lattice dynamics of CuInSe2
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Lattice Dynamics and Structural Phase Transitions in Eu2O3
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Dynamics and stability of icosahedral Fe–Pt nanoparticles
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Billiard in a rotating half-plane: modeling and dynamics
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Dynamics of Railway Vehicles Movement on Transition Curves
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Method for assessing the dynamics and efficiency of diving fins
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Dynamics of changes in Poland in the light of the Industry 4.0
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Circular saw blade dynamics - the measurement method
PublikacjaW pracy przedstawiono przyczyny i efekty zmiany położenia ostrzy piły tarczowej w układzie przecinania. Przedstawiony sposób pomiaru dynamiki piły tarczowej umożliwia określenie przyczyn drgań, co stanowi podstawę skutecznej ich minimalizacji.
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Combinatorial-topological framework for the analysis of global dynamics
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Quantitative hyperbolicity estimates in one-dimensional dynamics
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1.21 Computation of Structure, Dynamics, and Thermodynamics of Proteins
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Dynamics study on single and multiple β-sheets
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Dynamics of the circular sawing machine spindle system
PublikacjaW pracy przedstawiono wyniki badań wpływu prędkości obrotowej na dynamikę układu wrzecionowego pilarki tarczowej. Czynnikami badanymi były bicie osiowe i promieniowe wrzeciona, które mierzono za pomocą czujników wiroprądowych na kierunku działania przekładni pasowej, a także na kierunku do niego prostopadłym. Przeprowadzone badania eksperymentalne wykazały, że wartość prędkości obrotowej wrzeciona oraz sposób przekazywania mocy...
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User authentication based on keystroke dynamics analysis
PublikacjaW pracy przedstawiono kilka metod, które można wykorzystać do uwierzytelniania użytkowników na podstawie rytmu pisania na klawiaturze. Dwie z opisanych metod wykorzystują miarę odległości zdefiniowaną do porównywania wpisywanych tekstów, natomiast trzecia analizuje parametry rozkładów cech wydobytych z wpisywanych tekstów. Algorytmy te zostały przetestowane na dwóch zbiorach danych. Ponadto oceniona została efektywność metody powstałej...
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Thin-walled frames and grids - statics and dynamics
PublikacjaFrames and grids assembled with thin-walled beams of open cross-section are widely applied in various civil engineering and vehicle or machine structures. Static and dynamic analysis of theses structures may be carried out by means of different models, startingfrom the classical models made of beam elements undergoing the Kirchhoff assumptions to the FE discretization of whole frame into plane elements. The former model is very...
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Influence of IED Explosion on Lateral Dynamics of a Vehicle
PublikacjaThe paper describes field test results of heavy vehicle tire blow-outs. Both civilian and military vehicles are subjected to sudden loss of inflation pressure in one or more wheels, often accompanied by serious tire damage. Selected results related to the lateral dynamic of vehicle during and just after explosive tire destruction are reported
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Wireless Network Selection: A Population Dynamics Approach
PublikacjaW artykule rozpatruje się środowisko wireless multihoming, gdzie terminal bezprzewodowy może w każdej chwili połączyć się z jedną z wielu dostępnych sieci bezprzewodowych. Zwrócono uwagę na rolę informacji zwrotnej z sieci powiadamiającej terminal o bieżącym stanie sieci. Zaproponowano trzy dynamiczne modele wyboru sieci, różniące się dostępem terminala do informacji zwrotnej dotyczących sieci, z którą nie jest aktualnie połączony.
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Dynamics of the total system of the circular sawing machine
PublikacjaW pracy przedstwaiono przyczyny i efekty zmiany położenia ostrzy piły tarczowej. Opisana metoda pomiaru zachowania dynamicznego piły pozwala uzytkownikowi okreslic przyczyny drgań. Ponadto, może wskazać drogi efektywnej ich minimalizacji.
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Gas bubble dynamics - experiment and fractal analysis.
PublikacjaPrzedstawiono nieliniowe aspekty generowania pęcherzyków gazowych z dysz szklanych umieszczonych pod powierzchnią cieczy. W badaniach eksperymentalnych zastosowano układ laser diodowy- fotodetektor oraz hydrofon. Sygnały z fotodetektora i hydrofonu były wzmacniane, rejestrowane za pomocą karty dźwiękowej, a następnie poddane analzie fraktalnej. W wyniku obliczeń ustalono mapy występowania chaosu w funkcji strumienia objętości gazu.
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Statistical and fractal analysis of human heart dynamics.
PublikacjaPrzedstawiono sposób obliczania podstawowych i bardziej zaawansowanych (dyskrepancja) wielkości statystycznych do analizy dynamiki ludzkiego serca. Oprócz analizy statystycznej pokazano elementy analizy fraktalnej (wykresy Poincare). Przedstawiona analiza umożliwia wykrywanie patologicznych sytuacji i jest pomocna lekarzom w diagnostyce.
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Molecular Analysis of Retrogradation of Corn Starches
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Molecular Modeling of Meta II Rhodopsin
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Probing Radiation Damage at the Molecular Level
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Generating molecular entities as structured data
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The molecular entities in linked data dataset
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Molecular Origin of Anticooperativity in Hydrophobic Association
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Fifth Workshop on Atomic and Molecular Physics
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An ancestral molecular response to nanomaterial particulates
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Cellular and molecular basis of thyroid autoimmunity
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ELECTRON ATTACHMENT TO HETEROGENEOUS MOLECULAR CLUSTERS
PublikacjaHeterogeneous clusters are unique model species enabling studies of bulk and surface processes by vacuum restricted methods. This is of particular importance for the reactions of low-energy electrons which have extremely short penetration depth in bulk environments. This contribution overviews our recent experiments with low-energy electrons and clusters prepared by different techniques. First, the deposition of molecules on argon...
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Molecular structure and electrochemical properties of alkyldithiocarbamates.
PublikacjaZastosowano klasyczne metody elektroanalityczne do badania właściwości redoks ditiokarbaminianów litu w środowisku dimetylosulfotlenku. Użyto elektrody z platyny i węgla szklistego. Badane związki zsyntezowano z N,N'-dimetyloetylenodiaminy, do której podstawiono jedną lub dwie grupy ditiokarbonylowe na drodze reakcji z CS2 w środowisku alkalicznym. Stwierdzono, że elektrochemiczne utlenianie ditiokarbaminianów przebiega z udziałem...
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Molecular modelling of a psychrophilic β-galactosidase
PublikacjaAntarktyczny szczep, gram-ujemnych bakterii, wyizolowanych z przewodu pokarmowego kryla z gatunku Thyssanoessa macrura, sklasyfikowany na podstawie analizy sekwencji nukleotydowej geny 16S rDNA jako Pseudoalteromonas sp. 22b jest producentem wewnątrzkomórkowej zimnolubnej beta-galaktozydazy. Ponieważ enzym ten wykazuje wysoką aktywność katalityczną w zakresie temperatur od 0 do 30 stC, stanowi on atrakcyjny biokatalizator, użyteczny...
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Endothelial dysfunction due to eNOS uncoupling: molecular mechanisms as potential therapeutic targets
PublikacjaNitric oxide (NO) is one of the most important molecules released by endothelial cells, and its antiatherogenic properties support cardiovascular homeostasis. Diminished NO bioavailability is a common hallmark of endothelial dysfunction underlying the patho‑ genesis of the cardiovascular disease. Vascular NO is synthesized by endothelial nitric oxide synthase (eNOS) from the substrate L‑arginine (L‑Arg), with tetrahydrobiopterin...
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Genetic Hybrid Predictive Controller for Optimized Dissolved-Oxygen Tracking at Lower Control Level
PublikacjaA hierarchical two-level controller for dissolvedoxygenreference trajectory tracking in activated sludge processeshas been recently developed and successfully validated on a realwastewater treatment plant. The upper level control unit generatestrajectories of the desired airflows to be delivered by theaeration system to the aerobic zones of the biological reactor. Anonlinear model predictive control algorithm is applied to designthis...
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Molecular mechanism(s) of regulation(s) of c-MET/HGF signaling in head and neck cancer
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The number of work permits issued (in thousands) and the dynamics of changes (%, year on year) in 2008-2018
Dane BadawczeThe number of work permits issued increased from 18,000 in 2008 to nearly 329 thousand in 2018, i.e. by 18 times. The largest increases in nominal terms occurred in 2015-2018, noting a change from 66 thousand in 2015, up to 127 thousand in 2016, 236,000 in 2017 and 329 thousand in 2018. The number of permits issued (in thousands) and the dynamics of...
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Molecular identification and genotyping of Staphylococci: genus, species, strains, colnes, lineages, and interspecies exchanges
PublikacjaStaphylococci are increasingly recognized as etiological agents of many opportunistic human and animal infections, emphasizing the need for a rapid and accurate identification, even to a genotypical level of these bacteria. In the recent years, there has been a significant progress in typing and phylogenetic study of Staphylococcus species. Here, we describe molecular methods used in taxonomy as well as staphylococci characterization....
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DISCRETE DYNAMICS IN NATURE AND SOCIETY
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Transportmetrica B-Transport Dynamics
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Journal of Spatial and Organizational Dynamics
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Dynamics of Partial Differential Equations
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International Journal of Dynamics and Control
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Journal of Applied Nonlinear Dynamics
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Nonlinear Dynamics and Systems Theory
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GEOPHYSICAL AND ASTROPHYSICAL FLUID DYNAMICS
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JOURNAL OF GUIDANCE CONTROL AND DYNAMICS
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JOURNAL OF ECONOMIC DYNAMICS & CONTROL
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Journal of Computational and Nonlinear Dynamics
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PROGRESS IN COMPUTATIONAL FLUID DYNAMICS
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Russian Journal of Nonlinear Dynamics
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STUDIES IN NONLINEAR DYNAMICS AND ECONOMETRICS
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THEORETICAL AND COMPUTATIONAL FLUID DYNAMICS
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Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublikacjaHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
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Communication and Load Balancing Optimization for Finite Element Electromagnetic Simulations Using Multi-GPU Workstation
PublikacjaThis paper considers a method for accelerating finite-element simulations of electromagnetic problems on a workstation using graphics processing units (GPUs). The focus is on finite-element formulations using higher order elements and tetrahedral meshes that lead to sparse matrices too large to be dealt with on a typical workstation using direct methods. We discuss the problem of rapid matrix generation and assembly, as well as...
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NONLINEAR DYNAMICS
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New PCR test for detection of Candida glabrata based on the molecular target chosen by the RAPD technique
PublikacjaRapid, reliable diagnosis is a necessary condition for the successful treatment of infections. Such diagnostic assays are continually being developed. #e paper presents a method for selecting the molecular target for PCR-based diagnostics based on the comparison of RAPD patterns. A sequence encoding Candida glabrata CBS138 hypothetical protein was selected. The limit of detection for PCR and real-time PCR reactions with DNA extracted...
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Soil and groundwater contamination as a result of sewage sludge land application
PublikacjaThe leaching of chemical compounds (N-NO3, N-NH4, Norg, P-PO4, Ptot) and trace elements (Cd, Cu, Cr, Ni, Zn, and Pb) from sewage sludge and their migration through the soil profile was the subject of the study. The column experiments were carried out under atmospheric conditions corresponding to naturally occurring storm events - sewage sludge amended soil was irrigated with high rates of water. The column filter media used in...
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Typology of low developed non-metropolitan sub-regions in the European Union
PublikacjaThis paper shows a typology of 319 NUTS-3 sub-regions in the European Union. The selected sub-regions are non-metropolitan sub-regions, whose gross domestic product per capita in 2011 was below 75% of the EU average. The objective of this typology was to recognize diversity in the examined sub-regions as a starting point for the selection of areas for future comparative research. The typology takes into account 24 variables related...
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Modification of Titanium (IV) Dioxide with Small Silver Nanoparticles: Application in Photocatalysis
PublikacjaThe surface of commercial TiO2 compounds (P25 and ST01) has been modified with Ag nanoparticles induced by radiolysis. On P25, the Ag nanoclusters are very small (1−2 nm) and homogeneous in size while on ST01, two populations of nanoparticles are obtained, small nanoparticles (1−2 nm) and larger ones (mean diameter 7 to 12 nm depending on the silver loading). The photocatalytic properties of Ag-modified TiO2 have been studied for...
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Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
PublikacjaEffects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen...
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INFLUENCE OF TEMPERATURE ON THE TYRE ROLLING RESISTANCE
PublikacjaTemperature is a very important factor controlling rolling resistance of road vehicle tyres. There are at least three different temperatures that may be considered as important factors controlling thermal conditions of the rolling tyre. The most common measure of the thermal conditions during tyre rolling is ambient air temperature. The other two are: pavement temperature and “tyre” temperature. Tyre temperature is the most difficult...
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Is Artificial Intelligence Ready to Assess an Enterprise’s Financial Security?
PublikacjaThis study contributes to the literature on financial security by highlighting the relevance of the perceptions and resulting professional judgment of stakeholders. Assessing a company’s financial security using only economic indicators—as suggested in the existing literature—would be inaccurate when undertaking a comprehensive study of financial security. Specifically, indices and indicators based on financial or managerial reporting...
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Simulation of Life Raft Motions on Irregular Wave - An Analysis of Situations Leading to Raft Capsizing
PublikacjaSuccessful rescue action at sea is based on a. o. a correct choice of rescue means and their reliability. Operational characteristics of life-saving appliances determine their performance in a given water area. Therefore they affect duration time of rescue action and decide this way on survival time of shipwrecked persons. This paper presents impact of characteristics of circular inflatable life rafts on their dynamics in a...
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Numerical modeling of quantum dynamical processes
PublikacjaIn this dissertation I present a high-precision (15, 18 or 33 decimal places) C++ implementation of quantum dynamics time propagation algorithms for both time-independent and time-dependent Hamiltonian with an inhomogeneous source term. Moreover I present an extension of both algorithms for time propagation to handle arbitrary number of coupled electronic levels. I have performed a careful validation of these implementations comparing...
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Analysis of road accident causes in the voivodships in the years 2014-2021 in the aspect of socio-economic costs – towards the implementation of sustainable development
PublikacjaThe article addresses the topic of road safety. The objective of the research was to assess road accidents caused by voivodships. The analysis took account of the socio-economic differences in the voivodships, which deter-mine the unit costs of fatalities and injuries. A descriptive analysis is given to show the dynamics of changes in the years 2014-2021 in the voivodships and how different factors influenced change. The article...
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Distinct hippocampal-prefrontal neural assemblies coordinate memory encoding, maintenance, and recall
PublikacjaShort-term memory enables incorporation of recent experience into subsequent decision-making. This processing recruits both the prefrontal cortex and hippocampus, where neurons encode task cues, rules, and outcomes. However, precisely which information is carried when, and by which neurons, remains unclear. Using population decoding of activity in rat medial prefrontal cortex (mPFC) and dorsal hippocampal CA1, we confirm that mPFC...
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Dependence of Housing Real Estate Prices on Inflation as One of the Most Important Factors: Poland’s Case
PublikacjaThe study aimed to examine the impact of inflation on the real estate market using Polish panel data for the last 13 years. It is based on a panel model, where price changes of one square meter of housing are determined as a function in changes of inflation, the central bank's base rate, dwellings built, as well as new mortgage loans. The quarterly dynamics of the average price of 1 square meter of housing in...
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Grid-Forming Operation of Energy-Router Based on Model Predictive Control with Improved Dynamic Performance
PublikacjaThe focus of this study is on the grid-forming operation of the Energy Router (ER) based on Model Predictive Control (MPC). ER is regarded as a key component of microgrids. It is a converter that interfaces the microgrid (s) with the utility grid. The ER has a multiport structure and bidirectional energy flow control. The ER concept can be implemented in Nearly Zero-Energy Buildings (NZEB) to provide flexible energy control. A...
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Mild poikilocapnic hypoxia increases very low frequency haemoglobin oxygenation oscillations in prefrontal cortex
PublikacjaBackground: The aim of the study was to investigate the effect of mild cerebral hypoxia on haemoglobin oxygenation(HbO2), cerebrospinal fluid dynamics and cardiovascular physiology. To achieve this goal, four signals were recorded simultaneously: blood pressure, heart rate / electrocardiogram, HbO2 from right hemisphere and changes of subarachnoid space (SAS) width from left hemisphere. Signals were registered from 30 healthy,...
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Analysing the Residential Market Using Self-Organizing Map
PublikacjaAlthough the residential property market has strong connections with various sectors, such as construction, logistics, and investment, it works through different dynamics than other markets; thus, it can be analysed from various perspectives. Researchers and investors are mostly interested in price trends, the impact of external factors on residential property prices, and price prediction. When analysing price trends, it is beneficial...
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Estimation of nonstructural stiffness in instrumented steel frames
PublikacjaLateral stiffness of nonstructural components may significantly influence the initial stiffness of the entire structure and consequently alter its dynamic characteristics. While methods for simulating structural members are well-established, approaches for modeling nonstructural components that also participate in seismic response are notably less developed. In this paper a simplified, physically-intuitive approach for estimating...
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Modeling an Industrial Revolution: How to Manage Large-Scale, Complex IoT Ecosystems?
PublikacjaAdvancements around the modern digital industry gave birth to a number of closely interrelated concepts: in the age of the Internet of Things (IoT), System of Systems (SoS), Cyber-Physical Systems (CPS), Digital Twins and the fourth industrial revolution, everything revolves around the issue of designing well-understood, sound and secure complex systems while providing maximum flexibility, autonomy and dynamics. The aim of the...
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Selected problems of decision making modelling in power engineering
PublikacjaThe paper presents the selected problems of decision making modelling in power engineering specially investment risk evaluation methods. The proposed model can be used in the range programming the development and investing process in power engineering. Decision making problems in power engineering and the evaluation of investment effectiveness in particular are closely related to modelling which relatively accurately reflects...
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Applying response surface method to optimize the performance of a divergent-chimney solar power plant
PublikacjaOne of the effective tools to generate electricity from solar energy is Divergent-chimney solar power plant (DSPP). Divergent and cylindrical chimneys of solar power plants have different performances considering turbine pressure drop ratio (ft). For the first time, the divergent angle (DA) and solar radiation (SR) interaction effects on 〖ft〗_opt are discussed through applying the Computational Fluid Dynamics (CFD) and Response...
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Application of gas chromatographic data and 2D molecular descriptors for accurate global mobility potential prediction
PublikacjaMobility is a key feature affecting the environmental fate, which is of particular importance in the case of persistent organic pollutants (POPs) and emerging pollutants (EPs). In this study, the global mobility classification artificial neural networks-based models employing GC retention times (RT) and 2D molecular descriptors were constructed and validated. The high usability of RT was confirmed based on the feature selection...
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Time-of-flight electron scattering from molecular hydrogen: Benchmark cross sections for excitation of the X1Σ+g→b3Σ+u transition
PublikacjaThe electron impact X1Σ+g to b3Σ+u transition in molecular hydrogen is one of the most important dissociation pathways to forming atomic hydrogen atoms, and is of great importance in modeling astrophysical and industrial plasmas where molecular hydrogen is a substantial constituent. Recently it has been found that the convergent close-coupling (CCC) cross sections of Zammit et al. [Phys. Rev. A 95, 022708 (2017)] are up to a factor...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublikacjaCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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LS-DYNA simulations of the impacts of a 38-ton Heavy Goods Vehicle into a road cable barrier
PublikacjaNowadays, more and more attention is being paid to safety on roads and motorways. It is due to the continuous development of road and motorway network and a significant increase of the number of vehicles on roads. To meet the expectations of improving road safety in Poland, the Road Innovations Development (RID) research programme was implemented in 2016. The aim of the RID 3A - Road Safety Equipment (RoSE) project is a comprehensive...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublikacjaA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Prediction of cast-in-place concrete strength of the extradosed bridge deck based on temperature monitoring and numerical simulations
PublikacjaThe work is devoted to the implementation of a monitoring system for high performance concrete embedded in the span of an extradosed bridge deck using a modified maturity method augmented by numerical simulations conducted by the authors’ FEM code. The paper presents all research stages of bridge construction and considers the conclusions drawn from the results of laboratory tests, field measurements, and numerical calculations....
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublikacjaTime-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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Cost‐efficient performance‐driven modelling of multi‐band antennas by variable‐fidelity electromagnetic simulations and customized space mapping
PublikacjaElectromagnetic (EM) simulations have become an indispensable tool in the design of contemporary antennas. EM‐driven tasks, for example, parametric optimization, entail considerable computational efforts, which may be reduced by employing surrogate models. Yet, data‐driven modelling of antenna characteristics is largely hindered by the curse of dimensionality. This may be addressed using the recently reported domain‐confinement...
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The molecular function of kallikrein‐related peptidase 14 demonstrates a key modulatory role in advanced prostate cancer
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublikacjaTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....