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Search results for: force-deformation spectroscopy
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Simplified AutoDock force field for hydrated binding sites
Publicationhas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
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On the deformation and frequency analyses of SARS-CoV-2 at nanoscale
PublicationThe SARS-CoV-2 virus, which has emerged as a Covid-19 pandemic, has had the most significant impact on people's health, economy, and lifestyle around the world today. In the present study, the SARS-CoV-2 virus is mechanically simulated to obtain its deformation and natural frequencies. The virus under analysis is modeled on a viscoelastic spherical structure. The theory of shell structures in mechanics is used to derive the governing...
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Homoclinics for singular strong force Lagrangian systems
PublicationWe study the existence of homoclinic solutions for a class of generalized Lagrangian systems in the plane, with a C1-smooth potential with a single well of infinite depth at a point ξ and a unique strict global maximum 0 at the origin.Under a strong force condition around the singular point ξ, via minimization of an action integral, we will prove the existence of at least two geometrically distinct homoclinic solutions.
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Influence of soil anisotropic stiffness on the deformation induced by an open pit excavation.
PublicationIn this paper, the problem of deformation induced by an open pit excavation in anisotropic stiff soils is analysed by FE modelling. The presented research is focused on the influence of material model with anisotropic stiffness on the accuracy of deformation predictions as compared with the field measurements. A new hyperelastic-plastic model is applied to simulate anisotropic mechanical behaviour of stiff soils. It is capable...
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Application of mesh deformation for modeling of conformal RF components with 3D FEM
PublicationIn this paper, a method of analysis of conformal RF components has been proposed. In this approach, modeling of a curved structure is based on mesh deformation of planar objects rather than the construction of conformal geometry at CSG level. Since the model is represented as a 3D mesh, the deformation only requires the calculation of nodes position in the bent structure. The results of the proposed algorithm have been validated...
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Deformation of the Structural Details of the Components Created by the Rapid Prototyping Method
PublicationThe paper present the results of preliminary research and describes the deformation of construction details within the process of producing small element employing a stereography system. The article discuses a scheme for changes in data conversion. Variation in construction details have been described on the basis of analysing photographs.
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Mid-infrared spectroscopy for characterization of Baltic amber (succinite)
PublicationNatural Baltic amber (succinite) is the most appreciated fossil resin of the rich cultural traditions dating back to prehistoric times. Its unequivocal identification is extremely important in many branches of science and trades including archeology, paleontology, chemistry and finally mineralogical and gemological societies. Current methods of modification of natural succinite are more and more sophisticated making the identification...
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Numerical solutions for large deformation problems in geotechnical engineering
PublicationThe problem of large deformations often occurs in geotechnical engineering. Numerical modeling of such issues is usually complex and tricky. The chosen solution has to implicate soil-soil and soil-structure interactions. In this paper, a review of the most popular numerical methods for large deformation problems is presented. The Coupled Eulerian-Lagrangian (CEL) method, the Arbitrary Lagrangian-Eulerian (ALE) method, the Smoothed...
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Optical flow method for measuring deformation of soil specimen subjected to torsional shearing
PublicationIn this study optical flow method was used for soil small deformation measurement in laboratory tests. The main objective was to observe how the deformation distributes along the whole height of cylindrical soil specimen subjected to torsional shearing (TS test). The experiments were conducted on dry non-cohesive soil specimens under two values of isotropic pressure. Specimens were loaded with low-amplitude cyclic torque to analyze...
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Problems in estimation of hand grip force based on EMG signal
PublicationThere has recently been a significant increase in the number of publications on and applications of bioelectric signals for diagnostic purposes. While the use of ECG (electrocardiography) is not surprising, the use of signals from registration of brain activity (EEG) and muscles activity (EMG) still finds new applications in various fields. The authors focus on the use of EMG signals for estimating hand grip force. Currently,...
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TIME-AND-SPACE STRUCTURE OF FORCE-DRIVEN RIGID SPHEREWAVEFIELD
PublicationThis paper introduces a time-domain, causality-inspired description of a vector-source acoustic wavefield of arbitrary time evolution, where a sphere is a practical realisation of quasi-point contact surface without which a point force would not be able to exert an impact onto non-viscous fluid. At every space location, the resulting acoustic field is described by a pair of physical variables characterising the time evolution of...
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The Dominant Influence of Plastic Deformation Induced Residual Stress on the Barkhausen Effect Signal in Martensitic Steels
PublicationThe paper presents the results of investigation of the influence of plastic deformation on the magnetic properties of martensitic steel (P91 grade). The properties of the hysteresis loops as well as of the Barkhausen effect (BE) signal are analysed for both tensile and compressive loading up to ε = 10% of plastic deformation. The choice of the steel and of the deformation range is unique, since for such combination one can expect...
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Electron energy-loss spectroscopy of excited states of the diazine molecules: Pyridazine
PublicationExcitation of the valence electronic states of the pyridazine molecules in the gas phase have been studied using the technique of electron energy-loss spectroscopy. Varying the electron scattering conditions, the residual electron energy and scattering angle, enabled the optically-allowed and -forbidden excitations to be differentiated. The measured energy-loss spectra enabled the vertical excitation energies of the observed states...
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Stiffness of cold-recycled mixtures under variable deformation conditions in the IT-CY test
PublicationStiffness modulus belongs to the most important properties describing the cold-recycled mixtures (CRM) in terms of their usability in road pavement structures. Previous research proved that this property is strongly dependent on the scheme and conditions of the test (temperature and time of loading) and the time that has passed since the compaction of the specimen or pavement layer. It is a result of the influence of two different...
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Fast Design Optimization of Waveguide Filters Applying Shape Deformation Techniques
PublicationThis paper presents an efficient design of microwave filters by means of geometry optimization using shape deformation techniques. This design procedure allows for modelling complex 3D geometries which can be fabricated by additive manufacturing (AM). Shape deforming operations are based on radial basis function (RBF) interpolation and are integrated into an electromagnetic field simulator based on the 3D finiteelement method (FEM)....
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Local variance factors in deformation analysis of non-homogenous monitoring networks
PublicationThis paper proposes a modification of the classical deformation analysis algorithm for non-homogeneous (e.g. linear-angular) monitoring networks. The basis for the proposed solution is the idea of local variance factors. The theoretical discussion was complemented with an example of its application on a simulated horizontal monitoring network. The obtained results confirm the usefulness of the proposed solution.
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Fluorescence imaging spectroscopy and microscopy
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GPU-Accelerated 3D Mesh Deformation for Optimization Based on the Finite Element Method
PublicationThis paper discusses a strategy for speeding up the mesh deformation process in the design-byoptimization of high-frequency components involving electromagnetic field simulations using the 3D finite element method (FEM). The mesh deformation is assumed to be described by a linear elasticity model of a rigid body; therefore, each time the shape of the device is changed, an auxiliary elasticity finite-element problem must be solved....
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Probabilistic estimation of diverse soil condition impact on vertical axis tank deformation
PublicationThe calculations of fuel tanks should take into account the geometric imperfections of the structure as well as the variability of the material parameters of the foundation. The deformation of the tank shell can have a significant impact on the limit state of the structure and its operating conditions. The paper presents a probabilistic analysis of a vertical-axis, floating-roof cylindrical shell of a tank with a capacity of 50000...
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Load introduction to composite columns revisited—Significance of force allocation and shear connection stiffness
PublicationThe AISC 360-16 Specification recommends that the design shear force between parts of a composite column in the load introduction area shall be calculated based on the force allocation at ultimate limit state. Applicability of this straightforward method to the load levels that usually arise in slender composite columns is questionable, as this capacity-based force allocation is only true when the axial force is equal to the plastic...
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Identification of residual force in static load tests on instrumented screw displacement piles
PublicationOccurrence of the so-called residual force of an unknown value significantly disturbs interpretation of static load tests performed on piles equipped with additional measuring instruments. Screw displacement piles are the piling technology in which the residual force phenomenon is very common. Its formation mechanism is closely related to the installation method of this type of piles, which initiates generation of negative pile...
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Towards hand grip force assessment by using EMG estimators
PublicationThe purpose of this study was to propose a method to assess individual regression (calibration) curves to establish a relationship between an isometric grip force and surface electromyography (EMG) estimator. In this study 18 healthy volunteers (12 male (23.0 ± 2.0 years) and 6 female (23.2 ± 0.7 years)) had been examined. Ten EMG estimators (mean absolute value, root mean square, entropy, energy, turns per second, mean of zero...
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Characterization of Bi6Fe2Ti3O18 Ceramics with Impedance Spectroscopy
PublicationIn the present research the tool of impedance spectroscopy was utilized to characterize dielectric behavior of Aurivillius-type ceramics of Bi6Fe2Ti3O18 composition fabricated by hot pressing method from the stoichiometric mixture of oxides Bi2O3, TiO2 and Fe2O3. Impedance spectroscopy was applied to characterize dielectric response of bulk, grain boundary, and material/electrode interfaces of the fabricated polycrystalline ceramic...
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Large deformation finite element analysis of undrained pile installation
PublicationIn this paper, a numerical undrained analysis of pile jacking into the subsoil using Abaqus software suit has been presented. Two different approaches, including traditional Finite Element Method (FEM) and Arbitrary Lagrangian–Eulerian (ALE) formulation, were tested. In the first method, the soil was modelled as a two-phase medium and effective stress analysis was performed. In the second one (ALE), a single-phase medium was assumed...
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Noise in biological Raman spectroscopy
PublicationRaman spectroscopy is a widely used method to investigate chemical molecules by analyzing their vibrational transitions. It utilizes inelastic scattering of the laser light irradiating the investigated object. The scattered light requires appropriate filtering to reduce dominant laser light and expose much weaker components having shifted wavelengths of a characteristic spectral pattern. These components are measured by dispersing...
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Enhancing capabilities of Atomic Force Microscopy by tip motion harmonics analysis
PublicationMotion of a tip used in an atomic force microscope can be described by the Lennard-Jones potential, approximated by the van der Waals force in a long-range interaction. Here we present a general framework of approximation of the tip motion by adding three terms of Taylor series what results in non-zero harmonics in an output signal. We have worked out a measurement system which allows recording of an excitation tip signal and its...
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Anatomy of noise in quantitative biological Raman spectroscopy
PublicationRaman spectroscopy is a fundamental form of molecular spectroscopy that is widely used to investigate structures and properties of molecules using their vibrational transitions. It relies on inelastic scattering of monochromatic laser light irradiating the specimen. After appropriate filtering the scattered light is dispersed onto a detector to determine the shift from the excitation wavelength, which appears in the form of...
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Ultrasonic spectroscopy of silicon single crystal
PublicationSpecimens of Si single crystals with different crystal orientation [100] and [110] were studied by the electro-ultrasonic spectroscopy (EUS) and Resonant Ultrasonic Spectroscopy (RUS). A silicon single crystal is an anisotropic crystal, so its properties are different in different directions in the material relative to the crystal orientation. EUS is based on interaction of two signals: electric AC signal and ultrasonic signal,...
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Theory and application of Near-infrared spectroscopy
PublicationIn recent years one can observe a significant increase in the requirements on quality control in all industrial sectors. The growing number of involved analyses makes the traditional, time consuming, requiring use of large quantities of reagents, thus expansive methods inconvenient especially for industrial applications. Fortunately, there is a very fast, cheap and not invasive analytical method that is increasingly used in qualitative...
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Evaluation of the impact of geometry and plastic deformation on the stray magnetic field around the bone shaped sample
PublicationInfluence of two factors: the variable cross-section and the localized plastic deformation, which affect the stray magnetic field profile of a ferromagnetic sample have been studied. Evaluation of an effect size is based on the analysis of the stray magnetic field component which is tangential to the longest dimension of a sample. However, in order to describe the nature of the stray magnetic field, the normal component (perpendicular...
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Modelling tunnelling-induced deformation in stiff soils with a hyperelastic–plastic anisotropic model
PublicationIn this paper, the tunnelling-induced deformation in anisotropic stiff soils is analysed using FE modelling. The influence of material description is investigated rather than an advanced simulation of the tunnelling method. A new hyperelastic– plastic model is proposed to describe the anisotropic mechanical behaviour of stiff highly overconsolidated soil. This model can reproduce the superposition of variable stress-induced anisotropy...
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Parametric method applicable in assessing breakout force and time for lifting slender bodies from seabed
PublicationThe article presents a parametric method applicable in assessing the suction force of a slender body to the seabed, and prognosing the body extrication time. Along with the body weight in water, the information on the suction force is essential for assessing the force needed to lift the object from the seabed. Based on the Foda theory and the resulting integral equation, which relates the maximum suction force with basic parameters...
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Equivalent single-layer models in deformation analysis of laminated multilayered plates
PublicationThe performance of selected Equivalent Single-Layer (ESL) models is evaluated within several classical benchmark tests for linear static analysis of multi-layered plates. The authors elaborated their own Finite Element software based on the first-order shear deformation theory (FOSD) with some modifications incorporated including a correction of the transverse shear stiffness and an application of zig-zag type functions. Seven...
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Sensing of anesthetic drugs in blood with Raman spectroscopy
PublicationA proof-of-concept study of a Raman spectroscopy-based approach for measuring the content of anesthesia drugs in blood is presented. Spectra of spiked blood from several patients exhibit prominent changes in regions associated with the drug.
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Detection of propofol concentrations in blood by Raman spectroscopy
PublicationIn this paper we present a proof-of-concept of a Raman spectroscopy-based approach for measuring the content of propofol, a common anesthesia drug, in whole human blood, and plasma, which is intended for use during clinical procedures. This method utilizes the Raman spectroscopy as a chemically–sensitive method for qualitative detection of the presence of a drug and a quantitative determination of its concentration. A number of...
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Central-force decomposition of spline-based modified embedded atom method potential
PublicationCentral-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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Local Mesh Deformation for accelerated parametric studies based on the Finite Element Method
PublicationThis paper presents an approach for enhancing the efficiency of two-dimensional Finite Element Method analysis in parametric studies or optimisation process of microwave components. The new approach involves local mesh deformation applied near the elements that are modified during computations. Since in the proposed approach the topology of the mesh remains unchanged, a new mesh does not have to be generated from scratch when the...
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Electrical and mechanical characterization of two-phase alloys by means of scanning probe microscopy in dynamic impedance spectroscopy mode
PublicationDynamic impedance spectroscopy, evaluated for measuring non-stationary systems, was used in combination with scanning probe microscope. Using this approach, localized impedance measurements in the AFM contact mode could be carried out. Additionally, impedance–force curves were made at each phase of investigated materials to illustrate the relation between impedance and the force applied to a probe. Therefore, correlation of electrical...
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Influence of plastic deformation on stray magnetic field distribution of soft magnetic steel sample
PublicationThe effect of various combinations of conditions, i.e., presence of the Earth’s magnetic field during and after deformation on the distribution of stray magnetic field of S355 steel sample, which is locally deformed, was investigated. Some of the stages of the experiment were carried out in zero magnetic field. Compensation of the Earth’s magnetic field was obtained by the application of a pair of Helmholtz coils. These coils are...
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Homoclinics for singular strong force Lagrangian systems in R^N
PublicationWe will be concerned with the existence of homoclinics for second order Hamiltonian systems in R^N (N>2) given by Hamiltonians of the form H(t,q,p)=Φ(p)+V(t,q), where Φ is a G-function in the sense of Trudinger, V is C^2-smooth, periodic in the time variable, has a single well of infinite depth at a point ξ and a unique strict global maximum 0 at the origin. Under a strong force type condition aroud the singular point ξ, we prove...
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublicationThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Raman spectroscopy analysis of molecular configuration forms of the macular xanthophylls
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The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
PublicationPreorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated at the atomistic level with molecular dynamics simulations. Here, we evaluate the ability of the AMOEBA polarizable force field, as well as the additive Amber ff14SB and Charmm C36m models, to describe the electric...
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Application of spectroscopy to the measurement of blood parameters
PublicationSpectroscopy is the study of formation and interpretation of the spectra arising from the interactions of all types of radiation on matter, understood as a collection of atoms and molecules. This is a very important department of optics which gives us many opportunities to measure various parameters such as material blood parameters. Among the diseases that are associated significantly with changes in rheological properties of...
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Molecular level interpretation of excess infrared spectroscopy
PublicationInfrared (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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FTIR, Raman spectroscopy and HT-XRD in compatibility study between naproxen and excipients
PublicationDetection of incompatibility between an active pharmaceutical ingredient (API) and excipients, including the selection of the most biopharmaceutical advantageous excipients is extremely important in the pre-formulation process of developing a solid dosage form technology. Therefore, having fast and reliable methods for identifying incompatibility is fundamental in pharmaceutical technology. For this purpose, combined Fourier transform...
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Shape and force control of cable structures with minimal actuators and actuation
PublicationShape adjustment and stress control can be considered as one of the effective parameters in prestressed cable structures since such structures are widely constructed nowadays due to their characteristics. The assembly errors and applied loads hugely affect the cables’ nodal positions and stress due to their delicacy. The former could disturb the shape, which affects the appearance and the function of the structure. In contrast,...
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Two families of infinitely many homoclinics for singular strong force Hamiltonian systems
PublicationWe are concerned with a planar autonomous Hamiltonian system with a potential possessing a single well of infinite depth at a point X and a unique strict global maximum 0 at a point A. Under a strong force condition around the singularity X, via minimization of an action integral and using a shadowing chain lemma together with simple geometrical arguments, we prove the existence of infinitely many geometrically distinct homoclinic...
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Shift-Msplit* Estimation in Deformation Analyses
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Stesses in tank shell with shape deformation
PublicationW referacie przedstawiono wyniki pomiarów naprężeń w płaszczy stalowego, rzeczywistego zbiornika. Pomiary przeprowadzono przy pomocy tensometrii elektrooporowej. Obiektem badań był stalowy zbiornik pionowy z dachem pływającym o pojemności nominalnej 12.000 m3. Defermacje płaszcza stalowego badanego obiektu wynoszą od -170 do +150 mm.