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Search results for: computation
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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 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 model for simulation of lifeboat motions during its launching from ship in rough seas
PublicationW artykule przedstawiono model obliczeniowy 3 D, opisujący ruch obiektu w 6 stopniach swobody (6DoF), do symulacji ruchu jedno- lub dwuzawiesiowej łodzi ratunkowej lub ratowniczej podczas opuszczania ze statku na wzburzonej wodzie. Jest to złożony model uwzględniający warunki morskie oraz elastyczność i własności tłumiące elementów i mechanizmów żurawika, liny oraz kadłuba łodzi. Ponadto przedstawiono przykładowe wyniki obliczeń...
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Computational simulation of motion of a rescue module during its launching from ship at rough sea
PublicationThis paper is a continuation of the work titled : “A comp utational model for simulation of motion of rescue module during its launching from stern ramp of a ship at rough sea”. It presents results of computer simulations of motion of a rescue module with embarked persons during its launching on rollers along stern ramp of a ship at rough sea. The simulations were conducted for a selected ship fitted with a launching ramp , for...
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Aerodynamic shape optimization by variable-fidelity computational fluid dynamics models: a review of recent progress
PublicationA brief review of some recent variable-fidelity aerodynamic shape optimization methods is presented.We discuss three techniques that—by exploiting information embedded in low-fidelity computationalfluid dynamics (CFD) models—are able to yield a satisfactory design at a low computational cost, usu-ally corresponding to a few evaluations of the original, high-fidelity CFD model to be optimized. Thespecific techniques considered here...
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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 Its Influence on Predictive Capabilities of Machine Learning Models for Concrete Mix Design
PublicationThe design of concrete mixtures is crucial in concrete technology, aiming to produce concrete that meets specific quality and performance criteria. Modern standards require not only strength but also eco-friendliness and production efficiency. Based on the Three Equation Method, conventional mix design methods involve analytical and laboratory procedures but are insufficient for contemporary concrete technology, leading to overengineering...
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The TEMPUS PROGRAM - Computational Geometry for Ships i.e. our first step towards the European Union.
PublicationPraca prezentuje genezę, zakres merytoryczny i realizację europejskiego programu TEMPUS pt. "Geometria Komputerowa dla Statków" zorganizowanego i przeprowadzonego na Wydz. OiO PG w latach 1993-95. Projekt miał charakter dydaktyczny i oferował zaawansowany kurs nowoczesnej metodologii modelowania geometrycznego i analizy hydrodynamicznej kształtu kadłuba okrętu dla studentów wydziału i młodych inżynierów polskiego przemysłu okrętowego....
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Optimization of hydrodynamic vortex separator for removal of sand particles from storm water by computational fluid dynamics
PublicationStorm water treatment has been gradually acknowledged for the removal of pollutants from urban areas using the hydro cyclone separation technique. The separation efficiency of the hydrodynamic vortex separator (HDVS) is a complex phenomenon. With the aim enhance the separation potency of HDVS for storm runoff to get rid of sand particles, the HDVS with different structural configurations was studied by computational fluid dynamics....
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Application of computational intelligence models in IoMT big data for heart disease diagnosis in personalized health care
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Investigation on the effect of anti-pitch fins for reducing the motion and acceleration of ships using computational fluid dynamics
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Computational Bar Size Optimization of Single Layer Dome Structures Considering Axial Stress and Shape Disturbance
PublicationA computational method is proposed in this paper to minimize the material usage in the construction of modern spatial frame structures by prestressing a minimal number of members. The computational optimization is conducted in two steps. Firstly, a numerical model of a single-layer dome structure is used to minimize the cross-sectional area through several iterations. Different assumed ratios (r) ranging from 0.95 to 0.75 are multiplied...
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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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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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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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Computational Fluid Dynamic study on the wind characteristics of a multifunctional building system model in developed coastal cities
PublicationThis paper presents an approach for providing innovative technology by applying fluid mechanics to the field of architectural design. The aim is to make a building’s shape profitable and strengthen environmental protection by using the wind force to create an integrated wind absorption definition for a multifunctional building system model. Furthermore, taking control of the wind flow over an object can have an impact on not only...
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5-Selenocyanato and 5-trifluoromethanesulfonyl derivatives of 2′-deoxyuridine: synthesis, radiation and computational chemistry as well as cytotoxicity
Publication5-Selenocyanato-2′-deoxyuridine (SeCNdU) and 5-trifluoromethanesulfonyl-2′-deoxyuridine (OTfdU) have been synthesized and their structures have been confirmed with NMR and MS methods. Both compounds undergo dissociative electron attachment (DEA) when irradiated with X-rays in an aqueous solution containing a hydroxyl radical scavenger. The DEA yield of SeCNdU significantly exceeds that of 5-bromo-2′-deoxyuridine (BrdU), remaining...
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Towards the 4th industrial revolution: networks, virtuality, experience based collective computational intelligence, and deep learning
PublicationQuo vadis, Intelligent Enterprise? Where are you going? The authors of this paper aim at providing some answers to this fascinating question addressing emerging challenges related to the concept of semantically enhanced knowledge-based cyber-physical systems – the fourth industrial revolution named Industry 4.0.
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Calculation of the standard potentials of the dithiocarbamate/thiuram disulfide redox system via thermochemical cycles and computational electrochemistry .
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Model Management for Low-Computational-Budget Simulation-Based Optimization of Antenna Structures Using Nature-Inspired Algorithms
PublicationThe primary objective of this study is investigation of the possibilities of accelerating nature-inspired optimization of antenna structures using multi-fidelity EM simulation models. The primary methodology developed to achieve acceleration is a model management scheme which the level of EM simulation fidelity using two criteria: the convergence status of the optimization algorithm, and relative quality of the individual designs...
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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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Inhibiting Activity of HIV-1: Protease, Reverse Transcriptase and Integrase All Together by Novel Compounds Using Computational Approaches
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Computational simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening
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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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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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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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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 simulations of concrete behaviour under dynamic conditions using elasto-visco-plastic model with non-local softening.
PublicationW artykule przedstawiono wyniki obliczeniowych symulacji zachowania betonu w warunkach dynamicznych stosując sprężysto-lepko-plastyczny model z nielokalnym osłabieniem. Wykonano obliczenia dla ściskania jednoosiowego, rozciągania jednoosiowego i zginania. Dla dużych prędkości obciążenia uwzględniono fragmentację materiału. Wyniki porównano z doswiadczeniami.
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Lipophilicity Determination of Antifungal Isoxazolo[3,4-b]pyridin-3(1H)-ones and Their N1-Substituted Derivatives with Chromatographic and Computational Methods
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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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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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Effect of Pin Shape on Thermal History of Aluminum-Steel Friction Stir Welded Joint: Computational Fluid Dynamic Modeling and Validation
PublicationThis article studied the effects of pin angle on heat generation and temperature distribution during friction stir welding (FSW) of AA1100 aluminum alloy and St-14 low carbon steel. A validated computational fluid dynamics (CFD) model was implemented to simulate the FSW process. Scanning electron microscopy (SEM) was employed in order to investigate internal materials’ flow. Simulation results revealed that the mechanical work...
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Simple Computational Methods in Predicting Limit Load of High-Strength Cold-Formed Sections due to Local Buckling: A Case Study
PublicationCold-formed thin-walled sections are prone to local buckling caused by residual stresses, geometrical imperfections and inconsistency of material properties. We present a real case of buckling failure and conduct a numerical and experimental study aimed to identify methods capable of predicting such failures. It is important because designers of structures are getting more FEA-oriented and tend to avoid lengthy procedures of cold-formed...
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Experimental and Computational Fluid Dynamics Studies on Straight and U-Bend Double Tube Heat Exchangers with Active and Passive Enhancement Methods
PublicationIn this work, the authors wanted to demonstrate the possibility to increase the heat transfer efficiency by using simple wire coil inserts to create turbulent flow in the boundary layer as well as air blowing into the annulus of the pipe. Experimental investigations were carried out for four heat exchanger constructions, i.e., plain double tube, turbulized double tube, plain U-bend double tube, U-tube with turbulator, plain double...
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Thermal cooling process by nanofluid flowing near stagnating point of expanding surface under induced magnetism force: A computational case study
PublicationThis paper is dedicated to the exam of entropy age and research of the effect of mixing nanosolid additives over an extending sheet. In this review, Newtonian nanofluid version turned into researched at the actuated appealing field, heat radiation and variable heat conductivity results. With becoming modifications, the proven PDEs are moved into popular differential situations and paintings mathematically making use of a specific...
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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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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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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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Generating actionable evidence from free-text feedback to improve maternity and acute hospital experiences: A computational text analytics & predictive modelling approach
PublicationBackground Patient experience surveys are a key source of evidence for supporting decision-making and quality improvement in healthcare services. These surveys contain two main types of questions: closed and open-ended, asking about patients’ care experiences. Apart from the knowledge obtained from analysing closed-ended questions, invaluable insights can be gleaned from free-text data. Advanced analytics techniques are increasingly...
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Advanced Control With PLC—Code Generator for aMPC Controller Implementation and Cooperation With External Computational Server for Dealing With Multidimensionality, Constraints and LMI Based Robustness
PublicationThe manufacturers of Programmable Logic Controllers (PLC) usually equip their products with extremely simple control algorithms, such as PID and on-off regulators. However, modern PLCs have much more efficient processors and extensive memory, which enables implementing more sophisticated controllers. The paper discusses issues related to the implementation of matrix operations, time limitations for code execution within one PLC...
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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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Inhibiting activity of HIV-1: protease, reverse transcriptase and integrase all together by novel compounds using computational approaches (flexible and rigid docking)
PublicationAcquired immunodeficiency syndrome (AIDS), caused by human immunodeficiency virus type 1 (HIV-1) infection, is one of the most challenging diseases in recent decades. Nevertheless the shortcomings of chemical drugs such as toxicity, lack of curative effects, the search for more potent anti-HIV agents have been focused in our study. In current study, novel scaffold was designed having a benzyl and imidazole in it which are very...
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A constitutive model for concrete based on continuum theory with non-local softening coupled with eXtended Finite Element Method. Computational Modelling of Concrete Structures,
PublicationArtykuł omawia model połączony ciągły-nieciągły do modelowania stref lokalizacji i rys w betonie niezbrojonym. Obliczenia wykonano stosując rozszerzoną metodę elementów skończonych. Wyniki numeryczne porównano z doświadczeniami.
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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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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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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublicationDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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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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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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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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