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Wyniki wyszukiwania dla: computational grounded theory
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublikacjaThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Financial impact analysis of going public at the Warsaw Stock Exchange: Using Fuzzy Set Theory to understand behaviours of mature companies
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Kα1,2x-ray linewidths, asymmetry indices, and[KM]shake probabilities in elements Ca to Ge and comparison with theory for Ca, Ti, and Ge
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Can social enterprise contribute to creating sustainable rural communities? Using the lens of structuration theory to analyse the emergence of rural social enterprise
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Combined computational-experimental approach to predict blood–brain barrier (BBB) permeation based on “green” salting-out thin layer chromatography supported by simple molecular descriptors
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Bio and slide biobearings, their lubrication by non-newtonian fluids and application in non-conventional systems. Vol. 2, The theory of human joint unsteady lubrication.
PublikacjaW monografii przedstawiono zasady niestacjonarnego smarowania stawów człowieka o odkształcalnych chrząstkach i powierzchniach kostnych w polach indukcji magnetycznej. W opisie stochastycznym uwzględnione zostały nienewtonowskie, lepkosprężyste właściwości cieczy synowialnych jako czynnika smarującego. Monografia prezentuje rozkłady wartości ciśnienia i nośności stawów człowieka w warunkach niestacjonarnego smarowania dla drgań...
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Spectroscopic and cytotoxic characteristics of (p-cymene)Ru(II) complexes with bidentate coumarins and density functional theory comparison with selected Pd(II) complexes
PublikacjaThis paper presents the synthesis of two new (p-cymene)-ruthenium(II) complexes with the bidentate coumarin ligands. Both complexes were characterized by FTIR spectroscopy, 1H NMR, 13C NMR, MS, elemental analysis and DFT calculations. The X-ray structure of complex 3a was also solved. The cytotoxic properties of both complexes were examined on human leukemia NALM-6 and HL-60 cells and melanoma WM-115 cells. The complexes possess...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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A DFT computational study on the molecular mechanism of the nitro group migration in the product derived from 3-nitro-2-(trifluoromethyl)-2 H -chromene and 2-(1-phenylpropylidene)malononitrile
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Przepływ wody w ośrodkach nienasyconych o podwójnej porowatości: zastosowanie metody homogenizacji. Unsaturated water flow in double porosity media: application of the homogenization theory
PublikacjaPrzedstawiono model matematyczny przepływu w gruncie o podwójnej porowatości wyprowadzony metodą homogenizacji. Otrzymano równanie makroskopowe z parametrami efektywnymi i członem źródłowym. Przedstawiono wyniki przykładowych obliczeń numerycznych i porównania z modelem znanym z literatury.
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The History of the Theory of Structures [Historia teorii konstrukcji] / K.-E. Kurrer. - Berlin : Ernst & Sohn, 2008.- 848 s. :501 rys. - Bibliogr. 1158 poz.
PublikacjaOmówiono angielskojęzyczne dzieło nt. historii teorii konstrukcji jako duże rozszerzenie wcześniejszej jego wersji niemieckojęzycznej. W opinii recenzenta w dziele tym zebrano i uporządkowano obszerny materiał przedmiotu, w dużej mierze - unikatowy.
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Application of the theory of semi-markov processes to the development of a reliability model of an automotiv vrhicle = Zastosowanie teorii procesów semi-Markowa do opracowania modelu niezawodnościowego samochodu
PublikacjaW artykule przedstawiono możliwość zastosowania teorii procesów semi-Markowa (semimarkowskich) do opisu niezawodności samochodu, na przykładzie samochodu osobowego. W rozważaniach uwzględniony został samochód, w którym wyróżniono takie węzły konstrukcyjne (zespoły funkcjonalne) jak: silnik z układami zasilania czynnikami energetycznymi (paliwem, olejem smarowym i cieczą chłodzącą), sprzęgło, skrzynia biegów, wał napędowy, most...
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Public Perception of Digital Contact Tracing App and Implications for Technology Acceptance and Use Models
PublikacjaGovernments are increasingly adopting digital contact tracing applications (DCT) as a key component of their response to the COVID-19 pandemic. However, governments are struggling to achieve widespread adoption of DCT necessary for obtaining the expected individual and public benefits associated with its use. Consequently, studies on DCT have focused on the barriers to DCT adoption in different contexts and possible ways of overcoming...
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Experimental and computational study on the reactivity of 2,3-bis[(3-pyridylmethyl)amino]-2(Z)-butene-1,4-dinitrile, a key intermediate for the synthesis of tribenzoporphyrazine bearing peripheral methyl(3-pyridylmethyl)amino substituents
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Optimal shape design of multi-element trawl-doors using local surrogate models
PublikacjaTrawl-doors have a large influence on the fuel consumption of fishing vessels. Design and optimiza-tion of trawl-doors using computational models are a key factor in minimizing the fuel consump-tion. This paper presents an optimization algorithm for the shape design of trawl-door shapes using computational fluid dynamic (CFD) models. Accurate CFD models are computationally expensive. Therefore, the direct use of traditional optimization...
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Explicit solvent repulsive scaling replica exchange molecular dynamics ( RS‐REMD ) in molecular modeling of protein‐glycosaminoglycan complexes
PublikacjaGlycosaminoglcyans (GAGs), linear anionic periodic polysaccharides, are crucial for many biologically relevant functions in the extracellular matrix. By interacting with proteins GAGs mediate processes such as cancer development, cell proliferation and the onset of neurodegenerative diseases. Despite this eminent importance of GAGs, they still represent a limited focus for the computational community in comparison to other classes...
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The chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used for the computations. The results we got using the model have been compared to the results obtained from real computational environment.
PublikacjaThe chapter analyses the K-Means algorithm in its parallel setting. We provide detailed description of the algorithm as well as the way we paralellize the computations. We identified complexity of the particular steps of the algorithm that allows us to build the algorithm model in MERPSYS system. The simulations with the MERPSYS have been performed for different size of the data as well as for different number of the processors used...
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Preface of guest editors
PublikacjaA special issue of Discussiones Mathematice Graph Theory (DMGT) is dedicated to selected papers presented at the 12th Workshop on Graph Theory: Colourings, Independence and Domination (CID) held on 16-21 September 2007 in Karpacz, Poland. It continues a series of international workshops: 1993-1997 in Lubiatów, 1998-2001 in Gronów, 2003 and 2005 in Karpacz. About 70 participants formed the audience of six invited lectures and 68...
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Average Redundancy of the Shannon Code for Markov Sources
PublikacjaIt is known that for memoryless sources, the average and maximal redundancy of fixed–to–variable length codes, such as the Shannon and Huffman codes, exhibit two modes of behavior for long blocks. It either converges to a limit or it has an oscillatory pattern, depending on the irrationality or rationality, respectively, of certain parameters that depend on the source. In this paper, we extend these findings, concerning the Shannon...
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Analiza przepływu oleju przez rowek smarowy wzdłużnego łożyska ślizgowego z wykorzystaniem komputerowej dynamiki płynów (CFD) = Analysis of the lubricant flow through the hydrodynamic thrust bearings groove with the use of computational fluid dynamic
PublikacjaSmarowanie zanurzeniowe jest tradycyjnym sposobem smarowania wzdłużnych łożysk ślizgowych. Jednak rozwiązanie to wykazuje umiarkowaną skuteczność w zapewnieniu optymalnie niskich temperatur w filmie smarowym a ponadto jest przyczyną strat mocy związanych z mieszaniem oleju w obudowie łożyska, co jest szczególnie widoczne w łożyskach szybkoobrotowych. Obecnie wymagania stawiane nowym konstrukcjom łożysk ślizgowych to zwiększanie...
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Expedited Variable-Resolution Surrogate Modeling of Miniaturized Microwave Passives in Confined Domains
PublikacjaDesign of miniaturized microwave components is largely based on computational models, primarily, full-wave electromagnetic (EM) simulations. EM analysis is capable of giving an accurate account for cross-coupling effects, substrate and radiation losses, or interactions with environmental components (e.g., connectors). Unfortunately, direct execution of EM-based design tasks such as parametric optimization or uncertainty quantification,...
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Design of horizontal axis wind and water turbines
PublikacjaThe basic hydrodynamic principles of horizontal axis turbines are presented. Computational methods based on vortex theory for design of such turbines and for calculation of their hydro or aerodynamic characteristics are described in detail. These methods are applicable both to wind and water turbines. The influence of detailed turbine geometry on its characteristics is presented. Several practical computational examples of different...
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Restrained differential of a graph
PublikacjaGiven a graph $G=(V(G), E(G))$ and a vertex $v\in V(G)$, the {open neighbourhood} of $v$ is defined to be $N(v)=\{u\in V(G) :\, uv\in E(G)\}$. The {external neighbourhood} of a set $S\subseteq V(G)$ is defined as $S_e=\left(\cup_{v\in S}N(v)\right)\setminus S$, while the \emph{restrained external neighbourhood} of $S$ is defined as $S_r=\{v\in S_e : N(v)\cap S_e\neq \varnothing\}$. The restrained differential of a graph $G$ is...
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Preface
PublikacjaThis special issue of Discussiones Mathematice Graph Theory (DMGT) is dedicated to selected papers presented at the 13th Workshop on Graph Theory: Colourings, Independence and Domination (CID) held on 18-23 September 2009 in Szklarska Poręba, Poland. It continues a series of international workshops: 1993-1997 in Lubiatów, 1998-2001 in Gronów, and 2003-2007 in Karpacz. The meeting was organized by the Faculty of Mathematics, Computer...
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Thermal Buckling Analysis of Circular Bilayer Graphene sheets Resting on an Elastic Matrix Based on Nonlocal Continuum Mechanics
PublikacjaIn this article, the thermal buckling behavior of orthotropic circular bilayer graphene sheets embedded in the Winkler–Pasternak elastic medium is scrutinized. Using the nonlocal elasticity theory, the bilayer graphene sheets are modeled as a nonlocal double–layered plate that contains small scale effects and van der Waals (vdW) interaction forces. The vdW interaction forces between the layers are simulated as a set of linear springs...
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A. Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease(2020). Focused on analysis of the Medicinal plants that have potential therapeutic ability against COVID-19.
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Możliwość oszacowania niezawodności silników o zapłonie samoczynnym z zastosowaniem teorii procesów semi-Markowa oraz podejmowania decyzji eksploatacyjnych z uwzględnieniem wiarygodności diagnozy o stanie technicznym tego rodzaju silników spalinowych = Possibility of estimating the reliability of diesel engines by applying the theory of semi-Markov processes and making operational decisions by considering reliability of diagnosis on technical state of this sort of combustion engines/
PublikacjaThe paper presents semi-Markov models of technical state transitions for diesel engines, useful for determining reliability of the engines. A possibility of application of a three-state model with a simplified matrix function, or even a two-state model, to determine reliability of the engines, has been described herein on examples of known from literature semi-Markov models, for the case when appropriate diagnosing systems (SDG)...
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Letter to the Editor: Discussion on the Paper “State-of-the-Art of Research on Seismic Pounding Between Buildings with Aligned Slabs”
PublikacjaThe paper “State-of-the-art of research on seismic pounding between buildings with aligned slabs” (by Kharazian and López-Almansa) has recently been published in the journal of Archives of Computational Methods in Engineering. It can be considered as a kind of continuation of previous ‘state-of-the-art’ publications, including two papers and a book. Unfortunately, the paper contains a number of misleading or wrong statements as...
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Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations
PublikacjaThe hypothetical stoichiometric CeBa2Cu3O7 (Ce123) compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT). We utilized a method which merges the local spin density approximation (LSDA) with the dynamical mean-field theory (DMFT) to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was...
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Fast Low-fidelity Wing Aerodynamics Model for Surrogate-Based Shape Optimization
PublikacjaVariable-fidelity optimization (VFO) can be efficient in terms of the computational cost when compared with traditional approaches, such as gradient-based methods with adjoint sensitivity information. In variable-fidelity methods, the directoptimization of the expensive high-fidelity model is replaced by iterative re-optimization of a physics-based surrogate model, which is constructed from a corrected low-fidelity model. The success...
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Comparing Phylogenetic Trees by Matching Nodes Using the Transfer Distance Between Partitions
PublikacjaAbility to quantify dissimilarity of different phylogenetic trees describing the relationship between the same group of taxa is required in various types of phylogenetic studies. For example, such metrics are used to assess the quality of phylogeny construction methods, to define optimization criteria in supertree building algorithms, or to find horizontal gene transfer (HGT) events. Among the set of metrics described so far in...
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublikacjaBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Improvements to the two-phase sandwich method for calculating the melting points of pure metals
PublikacjaThe thermophysical properties of metal alloys are often investigated via molecular dynamics (MD) simulations.An exact and reliable estimation of the thermophysical parameters from the MD data requires a properly and carefullyelaborated methodology. In this paper, an improved two-phase sandwich method for the determination of the metal meltingtemperature is proposed, based on the solid-liquid equilibrium theory. The new method was...
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COLREGS compliance in Evolutionary Sets of Cooperating Ship Trajectories
PublikacjaIn general, Evolutionary Sets of Cooperating Ship Trajectories combine some of the assumptions of game theory with evolutionary programming and aim to find optimal set of cooperating trajectoriesof all ships involved in an encounter situation. In a two-ship encounter situation the method enables the operator of an on-board collision-avoidance system to predict the most probable behaviour of atarget and to plan the own manoeuvres...
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Self-Adaptive Mesh Generator for Global Complex Roots and Poles Finding Algorithm
PublikacjaIn any global method of searching for roots and poles, increasing the number of samples increases the chances of finding them precisely in a given area. However, the global complex roots and poles finding algorithm (GRPF) (as one of the few) has direct control over the accuracy of the results. In addition, this algorithm has a simple condition for finding all roots and poles in a given area: it only requires a sufficiently dense...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublikacjaThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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A procedure for elastoplastic hardening function identification.
PublikacjaThe inverse analysis method for identifying a nonlinear hardening function,which governs a plastic yielding of soil and rock materials in the framework of elastoplastic theory is presented. A concept of two stage finite element based on spatial discretization of computational space and hardening function space is introduced. The proposed inverse analysis can be classified as the output least squares method. The Levenberg Marquard...
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Globalized Parametric Optimization of Microwave Passive Components Using Simplex-Based Surrogates
PublikacjaOptimization-based parameter adjustment involving full-wave electromagnetic (EM) simulation models is a crucial stage of present-day microwave design process. In fact, rigorous optimization is the only reliable mean permitting to simultaneously handle multiple geometry/material parameters, objectives, and constraints. Unfortunately, EM-driven design is a computationally intensive endeavor. While local tuning is usually manageable,...
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Low-Cost Modeling of Microwave Components by Means of Two-Stage Inverse/Forward Surrogates and Domain Confinement
PublikacjaFull-wave electromagnetic (EM) analysis is one of the most important tools in the design of modern microwave components and systems. EM simulation permits reliable evaluation of circuits at the presence of cross-coupling effects or substrate anisotropy, as well as for accounting for interactions with the immediate environment. However, repetitive analyses required by EM-driven procedures, such as parametric optimization or statistical...
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Nested Kriging Surrogates for Rapid Multi-Objective Optimization of Compact Microwave Components
PublikacjaA procedure for rapid EM-based multi-objective optimization of compact microwave components is presented. Our methodology employs a recently developed nested kriging modelling to identify the search space region containing the Pareto-optimal designs, and to construct a fast surrogate model. The latter permits determination of the initial Pareto set, further refined using a separate surrogate-assisted process. As an illustration,...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Numerical investigation of multiphase blood flow coupled with lumped parameter model of outflow
PublikacjaPurpose The purpose of this paper is the application of the computational fluid dynamics model simulating the blood flow within the aorta of an eight-year-old patient with Coarctation of Aorta. Design/methodology/approach The numerical model, based on commercial code ANSYS Fluent, was built using the multifluid Euler–Euler approach with the interaction between the phases described by the kinetic theory of granular flow (KTGF). Findings A...
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On the Limiting Distribution of Lempel-Ziv’78 Redundancy for Memoryless Sources
PublikacjaWe study the Lempel-Ziv'78 algorithm and show that its (normalized) redundancy rate tends to a Gaussian distribution for memoryless sources. We accomplish it by extending findings from our 1995 paper, in particular, by presenting a new simplified proof of the central limit theorem (CLT) for the number of phrases in the LZ'78 algorithm. We first analyze the asymptotic behavior of the total path length in the associated digital search...
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Periodic Properties of 1D FE Discrete Models in High Frequency Dynamics
PublikacjaFinite element discrete models of various engineering 1D structures may be considered as structures of certain periodic characteristics. The source of this periodicity comes from the discontinuity of stress/strain field between the elements. This behaviour remains unnoticeable, when low frequency dynamics of these structures is investigated. At high frequency regimes, however, its influence may be strong enough to dominate calculated...
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Robust procedure for flow coefficient calculation. W: Recent advances in simulation, computational methods and soft computing. Ed. W. Nikos, E. Ma-torakis. New York: WSEAS Press**2002 s. 152-155, 5 rys. bibliogr. 7 poz. Krzepka procedura obliczania współczynnika przepływu.
PublikacjaW pracy przedstawiono efektywne i szybkie metody obliczania współczynnikaprzepływu powietrza na podstawie znanych: stosunku ciśnień statycznych i oporności dźwiekowej (patrz norma ISO6358).
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A Novel Approach to Fully Nonlinear Mathematical Modeling of Tectonic Plates
PublikacjaThe motion of the Earth's layers due to internal pressures is simulated in this research with an efficient mathematical model. The Earth, which revolves around its axis of rotation and is under internal pressure, will change the shape and displacement of the internal layers and tectonic plates. Applied mathematical models are based on a new approach to shell theory involving both two and three-dimensional approaches. It is the...
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A general isogeometric finite element formulation for rotation‐free shells with in‐plane bending of embedded fibers
PublikacjaThis article presents a general, nonlinear isogeometric finite element formulation for rotation-free shells with embedded fibers that captures anisotropy in stretching, shearing, twisting, and bending - both in-plane and out-of-plane. These capabilities allow for the simulation of large sheets of heterogeneous and fibrous materials either with or without matrix, such as textiles, composites, and pantographic structures. The work...
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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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Efficient parallel implementation of crowd simulation using a hybrid CPU+GPU high performance computing system
PublikacjaIn the paper we present a modern efficient parallel OpenMP+CUDA implementation of crowd simulation for hybrid CPU+GPU systems and demonstrate its higher performance over CPU-only and GPU-only implementations for several problem sizes including 10 000, 50 000, 100 000, 500 000 and 1 000 000 agents. We show how performance varies for various tile sizes and what CPU–GPU load balancing settings shall be preferred for various domain...
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Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air
PublikacjaPartition coefficients define how a solute is distributed between two immiscible phases at equilibrium. The experimental estimation of partition coefficients in a complex system can be an expensive, difficult, and time-consuming process. Here a computational strategy to predict the distributions of a set of solutes in two relevant phase equilibria is presented. The octanol/water and octanol/air partition coefficients are predicted...