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Search results for: computational analysis
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A Computational Analysis of the Proton Affinity and the Hydration of TEMPO and Its Piperidine Analogs
PublicationThe study investigated the impact of protonation and hydration on the geometry of nitroxide radicals using B3LYP and M06-2X methods. Results indicated that TEMPO exhibited the highest proton affinity in comparison to TEMPOL and TEMPONE. Two pathways contribute to hydrated protonated molecules. TEMPO shows lower first enthalpies of hydration (ΔH1-M), indicating stronger H-bonding interactions, while TEMPONE shows higher values,...
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Experimental and Computational Analysis of the Ship Propeller in Open Water Conditions for Inclined Flow
PublicationThe paper presents the results of computational analyses simulating the open water tests of ship propeller in inclined flow. The results of computations are compared with the results of corresponding experimental analyses carried out in the towing tank of Ship Design and Research Centre (CTO S.A.). The object of the research was the model propeller identified as CP469. The aim of the study was to validate the results of numerical...
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Fentanyl Family at the Mu-Opioid Receptor: Uniform Assessment of Binding and Computational Analysis
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Theoretical and computational analysis of nonlinear fractional integro-differential equations via collocation method
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A Computational Analysis of the Aerodynamic and Aeromechanical Behavior of a Thermo-Well for Steam Temperature Measurement in a Steam Turbine
PublicationThe goal of the paper is twofold: firstly, it presents computational fluid dynamics analysis for finding maximum unsteady flow forces (and their frequencies) acting on a thermo-well for measuring steam temperature in a steam turbine control stage and secondly, it presents computational solid dynamics analysis of possibility of entry into resonance of the thermowell structure. There have been analyzed two cases of flow with changing...
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Computational analysis of power-law fluids for convective heat transfer in permeable enclosures using Darcy effects
PublicationNatural convection is a complex environmental phenomenon that typically occurs in engineering settings in porous structures. Shear thinning or shear thickening fuids are characteristics of power-law fuids, which are non-Newtonian in nature and fnd wide-ranging uses in various industrial processes. Non-Newtonian fuid fow in porous media is a difcult problem with important consequences for energy systems and heat transfer. In this...
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JOURNAL OF COMPUTATIONAL ANALYSIS AND APPLICATIONS
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Computational Analysis of Transformational Organisational Change with Focus on Organisational Culture and Organisational Learning: An Adaptive Dynamical Systems Modeling Approach
PublicationTransformative Organisational Change becomes more and more significant both practically and academically, especially in the context of organisational culture and learning. However computational modeling and formalization of organisational change and learning processes are still largely unexplored. This chapter aims to provide an adaptive network model of transformative organisational change and translate a selection of organisational...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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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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Obliczeniowa analiza wybranych systemów dostarczania smaru w hydrodynamicznych łożyskach wzdłużnych = Computational analysis of selected supply designs in hydrodynamic thrust bearings
PublicationPrzedstawiono przykładowe wyniki obliczeniowej analizy wpływu zastosowania wybranych systemów dostarczania schłodzonego oleju do łożyska na właściwości łożyska.
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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).
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ANALYSIS OF EFFECTIVENESS AND COMPUTATIONAL COMPLEXITY OF TREND REMOVAL METHODS
PublicationThe paper presents a method of processing measurement data due to remove slowly varying component of the trend occurring in the recorded waveforms. Comparison of computational complexity and trend removal efficiency between some commonly used methods is presented. The impact of these procedures on probability distribution and power spectral density is shown. Effectiveness and computational complexity of these methods depend essentially...
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Computational algorithm for the analysis of mechatronic systems with distributed parameter elements
PublicationThe paper presents a systematic computational package for analysis of complex systems composed of multiple lumped and distributed parameter subsystems. The algorithm is based on the transfer function method (DTFM). With this algorithm, a bond graph technique for the modelling is developed to simplify computations. Analysis of different systems requires only changing the inputs data in the form of the bond graph diagram
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COMPUTATIONAL STATISTICS & DATA ANALYSIS
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APPLIED AND COMPUTATIONAL HARMONIC ANALYSIS
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Maxillary sinus aeration analysis using computational fluid dynamics
PublicationThe maxillary sinus aeration using the computational fluid dynamics (CFD) method based on individual adult patients’ computed tomography (CT) scans were analyzed. The analysis was based on CT images of 4 patients: one with normal nose anatomy and three with nasal septal deviation (NSD) and concha bullosa (CB). The CFD simulation was performed using the Reynolds-Average Simulation approach and turbulence closure based on linear...
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Analysis of muscles behaviour : The computational model of muscle. -Part I
PublicationW artykule zaproponowano model obliczeniowy mięśnia szkieletowego, który potraktowano jako strukturę o złożonych i zróżnicowanych właściwościach mechanicznych. Szczegółowo opisano metodę identyfikacji tych właściwości. Ponadto określono sposób przeprowadzenia weryfikacji ilościowej i jakościowej zaproponowanego modelu. Za pomocą takiego obliczeniowego modelu mięśnia można łatwo określać siły w mięśniach, które należą do zespołu...
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Numerical Analysis of Flow in Building Arrangement: Computational Domain Discretization
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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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On the Structure of Time in Computational Semantics of a Variable-Step Solver for Hybrid Behavior Analysis
PublicationHybrid dynamic systems combine continuous and discrete behavior. Often, computational approaches are employed to derive behaviors that approximate the analytic solution. An important part of this is the approximation of differential equation behavior by numerical integration. The accuracy and computational efficiency of the integration usually depend on the complexity of the method and its implicated approximation errors, especially...
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A proposition of the computational model for the dynamic analysis of stress and strain distribution in the hip joint
PublicationCelem pracy jest sformułowanie zadania modelowania dynamiki odkształceń i rozkładu naprężeń stawu biodrowego, a w szczególności kości udowej, pod wpływem sił mięśniowych oraz zadanych sił zewnętrznych. Rozwiązanie tego zadania pozwoli wyjaśnić niektóre zjawiska np. jakie ruchy kości udowej oraz jakie materiały użyte do jej alloplastyki są przyczyną urazów i poważnych uszkodzeń. Omówiono problemy związane z zastosowaniem metody...
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Design and computational fluid dynamics analysis of the last stage of innovative gas-steam turbine
PublicationResearch regarding blade design and analysis of flow has been attracting interest for over a century. Meanwhile new concepts and design approaches were created and improved. Advancements in information technologies allowed to introduce computational fluid dynamics and computational flow mechanics. Currently a combination of mentioned methods is used for the design of turbine blades. These methods enabled us to improve flow efficiency...
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Rapid communication: Computational simulation and analysis of a candidate for the design of a novel silk-based biopolymer
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Analysis of muscles behaviour. Part II. The computational model of muscles group acting on the elbow joint
PublicationThe purpose of this paper is to present the computational model of muscles' group describing the movements of flexion/extension at the elbow joint in the sagittal plane of the body when the forearm is being kept in the fixed state of supination/pronation. The method ofevaluating the muscle forces is discussed in detail. This method is the basis for the quantitative and qualitative verification of the proposed computational model...
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Prioritising national healthcare service issues from free text feedback – A computational text analysis & predictive modelling approach
PublicationPatient experience surveys have become a key source of evidence for supporting decision-making and continuous quality improvement within healthcare services. To harness free-text feedback collected as part of these surveys for additional insights, text analytics methods are increasingly employed when the data collected is not amenable to traditional qualitative analysis due to volume. However, while text analytics techniques offer...
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Three-dimensional modeling and automatic analysis of the human nasal cavity and paranasal sinuses using the computational fluid dynamics method
PublicationPurpose The goal of this study was to develop a complete workflow allowing for conducting computational fluid dynam- ics (CFD) simulation of airflow through the upper airways based on computed tomography (CT) and cone-beam computed tomography (CBCT) studies of individual adult patients. Methods This study is based on CT images of 16 patients. Image processing and model generation of the human nasal cavity and paranasal sinuses...
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GPU-Accelerated LOBPCG Method with Inexact Null-Space Filtering for Solving Generalized Eigenvalue Problems in Computational Electromagnetics Analysis with Higher-Order FEM
PublicationThis paper presents a GPU-accelerated implementation of the Locally Optimal Block Preconditioned Conjugate Gradient (LOBPCG) method with an inexact nullspace filtering approach to find eigenvalues in electromagnetics analysis with higherorder FEM. The performance of the proposed approach is verified using the Kepler (Tesla K40c) graphics accelerator, and is compared to the performance of the implementation based on functions from...
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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
PublicationSmarowanie 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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Considerations of Computational Efficiency in Volunteer and Cluster Computing
PublicationIn the paper we focus on analysis of performance and power consumption statistics for two modern environments used for computing – volunteer and cluster based systems. The former integrate computational power donated by volunteers from their own locations, often towards social oriented or targeted initiatives, be it of medical, mathematical or space nature. The latter is meant for high performance computing and is typically installed...
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Reduction of Computational Complexity in Simulations of the Flow Process in Transmission Pipelines
PublicationThe paper addresses the problem of computational efficiency of the pipe-flow model used in leak detection and identification systems. Analysis of the model brings attention to its specific structure, where all matrices are sparse. With certain rearrangements, the model can be reduced to a set of equations with tridiagonal matrices. Such equations can be solved using the Thomas algorithm. This method provides almost the same values...
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The potential of computational methods for the categorization of architectural objects on the example of media architecture
PublicationThe paper presents an example of the categorization of architectural objects and assessment of the characteristics of urban space, based on the analysis of specific features of architectural objects and urban landscape. The conducted analysis refers to media architecture and is presented in the complex context of the development of media solutions. The field of influence of IT on architecture is also stressed, both on the architect’s...
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Modeling of Performance, Reliability and Energy Efficiency in Large-Scale Computational Environment
PublicationLarge scale of complexity of distributed computational systems imposes special challanges for prediction of quality in such systems.Existing quality models for lower-scale systems include functionality,performance,reliability,flexibility and usability.Among these attributes,performance and reliability have a particular significance to the large-scale systems computing quality modeling due to their strong dependence on the system...
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Modeling of Performance, Reliability and Energy Efficiency in Large-Scale Computational Environments
PublicationLarge scale of complexity of distributed computational systems imposes special challenges for prediction of quality in such systems. Existing quality models for lower-scale systems include functionality, performance, reliability, flexibility and usability. Among these attributes, performance and reliability have a particular significance to the large-scale systems computing quality modeling due to their strong dependence on the...
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Computational and experimental evaluation of view out according to European Standard EN17037.
PublicationThis paper presents an experimental evaluation of view out based on EN17037:2018 Daylight in Buildings within an educational building. The primary motivation to conduct the research was an introduction of a view out appraisal criteria by the mentioned standard. The study gives insights into the following: (i) the use of computational evaluation of an outside view according to the EN17037 criteria (ii) the use of the direct simultaneous...
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Investigating an Optimal Computational Strategy to Retrofit Buildings with Implementing Viscous Dampers
PublicationCivil engineering structures may seriously suffer from different damage states re-sult of earthquakes. Nowadays, retrofitting the existing buildings is a serious need among designers. Two important factors of required performance level and cost of retrofitting play a crucial role in the retrofitting approach. In this study, a new optimal computational strategy to retrofit structures by implementing linear Viscous Dampers (VDs)...
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Optimized Computational Intelligence Model for Estimating the Flexural Behavior of Composite Shear Walls
PublicationThis article presents a novel approach to estimate the flexural capacity of reinforced concrete-filled composite plate shear walls using an optimized computational intelligence model. The proposed model was developed and validated based on 47 laboratory data points and the Transit Search (TS) optimization algorithm. Using 80% of the experimental dataset, the optimized model was selected by determining the unknown coefficients of...
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Introducing a Computational Method to Retrofit Damaged Buildings under Seismic Mainshock-Aftershock Sequence
PublicationRetrofitting damaged buildings is a challenge for engineers, since commercial software does not have the ability to consider the local damages and deformed shape of a building resulting from the mainshock record of an earthquake before applying the aftershock record. In this research, a computational method for retrofitting of damaged buildings under seismic mainshock-aftershock sequences is proposed, and proposed computational...
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Computational Fluid Dynamics Simulation of Gas–Liquid Multiphase Flow in T-junction for CO2 Separation
PublicationThe article presents the results of a computational fluid dynamics (CFD) analysis of gas-liquid multiphase flow. The simulation was conducted using CFD code and the Euler–Euler approach. The presented study relates to the non–reactive, steady-state, turbulent flow of water and carbon dioxide mixture in a 3D pipe. Separation phenomenon between phases is observed. The solution was obtained using a mixture model. Different values...
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Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublicationDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
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Computational Simulation of the Effects of Different Culture Types and Leader Qualities on Mistake Handling and Organisational Learning
PublicationThis chapter investigates computationally the following research hypotheses: (1) Higher flexibility and discretion in organisational culture results in better mistake management and thus better organisational learning, (2) Effective organisational learning requires a transformational leader to have both high social and formal status and consistency, and (3) Company culture and leader’s behavior must align for the best learning...
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Computational complexity and length of recorded data for fluctuation enhanced sensing method in resistive gas sensors
PublicationThis paper considers complexity and accuracy of data processing for gas detection using resistance fluctuation data observed in resistance gas sensors. A few selected methods were considered (Principal Component Analysis – PCA, Support Vector Machine – SVM). Functions like power spectral density or histogram were used to create input data vector for these algorithms from the observed resistance fluctuations. The presented considerations...
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Computational fluid dynamics simulation of heat transfer from densely packed gold nanoparticles to isotropic media
PublicationThis work aims to determine and compare heat generation and propagation of densely packed gold nanoparticles (Au NPs) induced by a resonant laser beam (532 nm) according to the Mie theory. The heat flux propagation is transferred into the materials, which here are: silica glass; soda-lime-silica glass; borosilicate glass; polymethyl methacrylate (PMMA); polycarbonate (PC); and polydimetylosiloxane (PDMS). This analysis aims to...
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Chip suction system in circular sawing machine: empirical research and computational fluid dynamics numerical simulations
PublicationThe experimental analysis of the wood chip removing system during its redesigning in the existing sliding table circular saw and computational fluid dynamic (CFD) numerical simulations of the air flow process is presented in the paper. The attention was focused on the extraction hood and the bottom shelter of the actual existing system. The main aim was to perform experimental research on the pressure distribution inside the...
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Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublicationInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
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Exploring novel Cd(ii) complexes with 5-methyl-4-imidazolecarboxaldehyde: synthesis, structure, computational insights, and affinity to DNA through switchSense methodology
PublicationA series of four Cd(II) complexes with 5-methyl-4-imidazolecarboxaldehyde (L) with different inorganic anions within or outside the coordination sphere of general formula: [CdCl2 L2 ] (1), [CdBr2 L 2] (2), [CdI2L 2] (3), and [CdL4 ](PF6 )2 ·3H2 O (4) was synthesized through one-step and two-step reactions, respectively. All complexes were obtained as colorless crystals without the need for recrystallization and exhibited solubi- lity...
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Advances in computational electrodynamics.
PublicationArtykuł prezentuje wybrane metody, które są rozwijane w Politechnice Gdańskiej, i które mogą być wykorzystane do przyspieszenia komputerowego projektowania układów mikrofalowych i analizy numerycznej układów niskiej i dużej częstotliwości. Przeprowadzono przegląd metod tworzenia układów zastępczych i ich wykorzystanie do automatycznego projektowania filtrów pasmowo-przepustowych. Przedstawiono różne podejścia reprezentacji pola...
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Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublicationWe present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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Applying computational intelligence to acoustics.
PublicationW artykule przedstawiono przegląd wybranych zagadnień związanych z zastosowaniem metod inteligencji obliczeniowej w akustyce. Zaprezentowane metody obejmują m.in. sztuczne sieci neuronowe, zbiory przyblizone, logikę rozmytą, algorytmy genetyczne. Problematyka akustyczna dotyczy z kolei klasyfikacji dźwięków muzycznych, inteligentnego przetwarzania muzyki, inteligentnego sterowania trakturą organową oraz obiektywizacji metody oceny...