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Wyniki wyszukiwania dla: COMPUTATIONAL FLUID DYNAMICS (CFD)
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Central-force decomposition of spline-based modified embedded atom method potential
PublikacjaCentral-force decompositions are fundamental to the calculation of stress fields in atomic systems by means of Hardy stress. We derive expressions for a central-force decomposition of the spline-based modified embedded atom method (s-MEAM) potential. The expressions are subsequently simplified to a form that can be readily used in molecular-dynamics simulations, enabling the calculation of the spatial distribution of stress in...
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Influence of addition of carbon nanotubes on rheological properties of selected liquid lubricants - a computer simulation study
PublikacjaThis work is motivated by the improvement of anti-friction properties of lubricants by addition of CNTs proved experimentally in literature. In particular, a methodology is developed to compute the shear viscosity of liquid lubricants (Propylene Glycol) based on Molecular Dynamics simulation. Non-Equilibrium molecular dynamics (NEMD) approach is used with a reactive force field ReaxFF implemented in LAMMPS. The simulations are...
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Acoustic heating produced in the thermoviscous flow of a Bingham plastic
PublikacjaThis study is devoted to the instantaneous acoustic heating of a Bingham plastic. The model of the Bingham plastic's viscous stress tensor includes the yield stress along with the shear viscosity, which differentiates a Bingham plastic from a viscous Newtonian fluid. A special linear combination of the conservation equations in differential form makes it possible to reduce all acoustic terms in the linear part of of the final equation...
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Acoustic heating produced in the thermoviscous flow of a bingham plastic
PublikacjaThis study is devoted to the instantaneous acoustic heating of a Bingham plastic. The model of the Bingham plastic's viscous stress tensor includes the yield stress along with the shear viscosity, which differentiates a Bingham plastic from a viscous Newtonian fluid. A special linear combination of the conservation equations in differential form makes it possible to reduce all acoustic terms in the linear part of of the final equation...
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Research and applications of active bearings: A state-of-the-art review
PublikacjaControllable/active bearings are mainly associated with active magnetic bearings (AMBs), whereas active bearing control is also found in many types of bearings, e.g. fluid, gas and hybrid bearings. The article presents a review of the literature describing the structure and results of studies of active bearings. Active control brings a number of benefits resulting in the fact that their use as a support for rotors becomes increasingly...
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A concept of zero-dimensional and three-dimensional thermodynamic modelling of steam storage in a steam cycle
PublikacjaThis work presents the thermodynamic model of steam storage in a steam cycle. The innovative steam storage is an integral part of the unit and thus responds quickly to changes in load. This enhances the primary control reserve while maintaining high efficiency of energy conversion. With regard to power plants, it improves the operational safety of generation units, as it prevents boiler and turbines overload in the case of steep...
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RANS-based design optimization of dual-rotor wind turbines
PublikacjaPurpose An improvement in the energy efficiency of wind turbines can be achieved using dual rotors. Because of complex flow physics, the design of dual-rotor wind turbines (DRWTs) requires repetitive evaluations of computationally expensive partial differential equation (PDE) simulation models. Approaches for solving design optimization of DRWTs constrained by PDE simulations are investigated. The purpose of this study is to determine...
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublikacjaAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublikacjaChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
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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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Impact of rotor geometry optimization on the off-design ORC turbine performance
PublikacjaThe paper describes the method of CFD based Nelder-Mead optimization of a 10 kW single-stage axial turbine operating in an ORC system working on R7100. The total-to-static isentropic efficiency is defined as an objective function. Multi-point linear regression is carried out to determine the significance of the objective function arguments and to pick up the set of particular variables and characteristic quantities (e.g. flow angles)...
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublikacjaChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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Methods of measurement signal acquisition from the rotational flow meter for frequency analysis
PublikacjaOne of the simplest and commonly used instruments for measuring the flow of homogeneous substances is the rotational flow meter. The main part of such a device is a rotor (vane or screw) rotating at a speed which is the function of the fluid or gas flow rate. A pulse signal with a frequency proportional to the speed of the rotor is obtained at the sensor output. For measurements in dynamic conditions, a variable interval between...
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Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublikacjaOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
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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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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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Localization and Orientation of Xanthophylls in a Lipid Bilayer
PublikacjaXanthophylls (polar carotenoids) play diverse biological roles, among which are modulation of the physical properties of lipid membranes and protection of biomembranes against oxidative damage. Molecular mechanisms underlying these functions are intimately related to the localization and orientation of xanthophyll molecules in lipid membranes. In the present work, we address the problem of localization and orientation of two xanthophylls...
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublikacjaThe biology and chemistry of proteins and peptides are inextricably linked with water as the solvent. The reason for the high stability of some proteins or uncontrolled aggregation of others may be hidden in the properties of their hydration water. In this study, we investigated the effect of stabilizing osmolyte–TMAO (trimethylamine N-oxide) and destabilizing osmolyte–urea on hydration shells of two short peptides, NAGMA (N-acetyl-glycine-methylamide)...
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Double-diffusive natural convection energy transfer in magnetically influenced Casson fluid flow in trapezoidal enclosure with fillets
PublikacjaThe prime motive of this disquisition is to deal with mathematical analysis of natural convection energy transport driven by combined buoyancy effects of thermal and solutal diffusion in a trapezoidal enclosure. Casson fluid rheological constitutive model depicting attributes of viscoelastic liquids is envisioned. The influence of the inclined magnetic field governed by Lorentz field law is also considered. To raise the essence...
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Prototype of an opto-capacitive probe for non-invasive sensing cerebrospinal fluid circulation
PublikacjaIn brain studies, the function of the cerebrospinal fluid (CSF) awakes growing interest, particularly related to studies of the glymphatic system in the brain, which is connected with the complex system of lymphatic vessels responsible for cleaning the tissues. The CSF is a clear, colourless liquid including water (H2O) approximately with a concentration of 99 %. In addition, it contains electrolytes, amino acids, glucose, and...
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Identification of Emotional States Using Phantom Miro M310 Camera
PublikacjaThe purpose of this paper is to present the possibilities associated with the use of remote sensing methods in identifying human emotional states, and to present the results of the research conducted by the authors in this field. The studies presented involved the use of advanced image analysis to identify areas on the human face that change their activity along with emotional expression. Most of the research carried out in laboratories...
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Guanosine Dianions Hydrated by One to Four Water Molecules
PublikacjaIntermolecular interactions such as those present in molecule···water complexes may profoundly influence the physicochemical properties of molecules. Here, we carried out an experimental–computational study on doubly deprotonated guanosine monophosphate···water clusters, [dGMP – 2H]2–·nH2O (n = 1–4), using a combination of negative anion photoelectron spectroscopy (NIPES) with molecular dynamics (MD) and quantum chemical (QM) calculations....
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Structural, functional, and stability change predictions in human telomerase upon specific point mutations,
PublikacjaOverexpression of telomerase is one of the hallmarks of human cancer. Telomerase is important for maintaining the integrity of the ends of chromosomes, which are called telomeres. A growing number of human disease syndromes are associated with organ failure caused by mutations in telomerase (hTERT or hTR). Mutations in telomerase lead to telomere shortening by decreasing the stability of the telomerase complex, reducing its accumulation,...
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Application of the ISE Optimized Proportional Control of the Wave Maker in a Towing Tank
PublikacjaThis paper presents the improvement of the wave maker control system. The wave maker is a facility widely used in hydromechanics laboratories to generate waves in towing tanks. It is equipped with an electrohydraulic drive and an actuator submerged into water. The waves are generated to model the environmental conditions for physical experiments, performed on reduced-scale models of maritime objects. The physical experiments allow...
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Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublikacjaDeep 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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Porous structures in aspects of transpirating cooling of oxycombustion chamber walls
PublikacjaA wet oxycombustion chamber, which must be effectively cooled due to high temperature evolved during the oxy-combustion process, by using the phenomena of Reynolds thermal transpiration and Navier slip velocity. Closures needed to execute mass flow rate in a microchannel, which should be treated as a single porous structure in the walls of the combustion chamber, have been obtained by applying a local 3D approach. The Navier-Stokes...
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Numerical Study on Mitigation of Flow Maldistribution in Parallel Microchannel Heat Sink: Channels Variable Width Versus Variable Height Approach
PublikacjaMicrochannel heat sink on one hand enjoys benefits of intensified several folds heat transfer performance but on the other hand has to suffer aggravated form of trifling limitations associated with imperfect hydrodynamics and heat transfer behavior. Flow maldistribution is one of such limitation that exaggerates temperature nonuniformity across parallel microchannels leading to increase in maximum base temperature. Recently, variable...
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublikacjaACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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Influence of windsurfing fin stiffness distribution on the lift-drag characteristics
PublikacjaThis article addresses the problem of determining the hydromechanical loads generated by flexible hydrofoils. The research was done on the example of the composite windsurfing fin for the RS:X monotype class. Despite the assumption of fins identity, everyday practice showed that variations of mechanical properties occur and strongly affect their performance. Therefore, we decided to study the differences between the windsurfing...
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A spline-based FE approach to modelling of high frequency dynamics of 1-D structures
PublikacjaIn this paper a computational methodology leading to the development of a new class of FEs, based on the application of continuous and smooth approximation polynomials, being splines, has been presented. Application of the splines as appropriately defined piecewise elemental shape functions led the authors to the formulation of a new approach for FEM, named as spFEM, where contrary to the well-known NURBS approach, the boundaries...
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublikacjaInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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Safety assessment of a concrete viaduct damaged by vehicle impact and an evaluation of the repair
PublikacjaDamage to lower parts of viaducts caused by impact from under-passing high vehicles is relatively frequent. One such incident, in which a viaduct was damaged by the impact from a truck with an improperly assembled hydraulic crane, is considered in this work. The analysis is based on a detailed object damage evaluation, 3D laser scanning, and numerical simulations. The aim of the study is to accurately model the vehicle impact into...
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Modeling of Passive and Forced Convection Heat Transfer in Channels with Rib Turbulators
PublikacjaThe main goal of the research presented in this paper was the experimental and numerical analysis of heat enhancement and aerodynamic phenomena during air flow in a channel equipped with flow turbulators in the form of properly configured ribs. The use of ribs intensifies the heat transfer and at the same time increases not only the flow resistance but also the energy costs. Therefore, designing modern heat exchangers with optimal...
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Numerical simulation of cold flow and combustion in a swirl stabilized combustor
PublikacjaA numerical simulation model was developed to investigate the cold flow and combustion using Ansys FLUENT 2021R1. The governing equations were solved using the pressure-based method, and pressure–velocity coupling was performed using the SIMPLE method. To model the turbulent process, the RSM model was used. Non-premixed model is chosen to solve the chemical kinetics between fuel and oxigen. Radiation heat transfer was calculated...
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Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublikacjaTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
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Type III Responses to Transient Inputs in Hybrid Nonlinear Neuron Models
PublikacjaExperimental characterization of neuronal dynamics involves recording both of spontaneous activity patterns and of responses to transient and sustained inputs. While much theoretical attention has been devoted to the spontaneous activity of neurons, less is known about the dynamic mechanisms shaping their responses to transient inputs, although these bear significant physiological relevance. Here, we study responses to transient...
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Molecular level interpretation of excess infrared spectroscopy
PublikacjaInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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The ONETEP linear-scaling density functional theory program
PublikacjaWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Nonlocal Models of Plates and Shells with Applications in Micro- and Nanomechanics
PublikacjaNowadays, the use of small-scale structures in micro/nanomachines has become more and more widespread. The most important applications of such small-sized parts are in micro-electro-mechanical systems (MEMS) as well as nano-electro-mechanical systems (NEMS) as actuators, sensors, energy harvesters. For example, nanosensors are nanoscale devices that measure physical quantities and convert these to signals that can be detected and...
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Comparison of heat transfer characteristics in surface cooling using microjets with water, ethanol and HFE7100 as test fluids
PublikacjaAccurate control of cooling parameters is required in ever wider range of technical applications. It is known that reducing the dimensions of the size of nozzle leads to an increase in the economy of cooling and improves its quality. Present study describes research related to the design and construction of the nozzles and microjet study, which may be applied in many technical applications such as in metallurgy, electronics, etc....
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Mechanics of Micro- and Nano-Size Materials and Structures
PublikacjaNanotechnology knowledge is always looking to expand its boundaries to achieve the mostsignificant benefit to human life and meet the growing needs of today. In this case, we can refer tomicro- and nanosensors in micro/nano-electromechanical systems (MEMS/NEMS). These electricaldevices can detect minimal physical stimuli up to one nanometer in size. Today, micro/nano-sensordevices are widely used in the...