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Search results for: ATOMIC FORCE MICROSCOPY
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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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Neutral Dissociation of Pyridine Evoked by Irradiation of Ionized Atomic and Molecular Hydrogen Beams
PublicationThe interactions of ions with molecules and the determination of their dissociation patterns are challenging endeavors of fundamental importance for theoretical and experimental science. In particular, the investigations on bond-breaking and new bond-forming processes triggered by the ionic impact may shed light on the stellar wind interaction with interstellar media, ionic beam irradiations of the living cells, ion-track nanotechnology,...
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Raman microscopy in the studies of microphase-separated polyurethanes.
PublicationPorównano możliwości badawcze różnych odmian spektroskopowych do analizy po-limerów. Podano przykłądy wykorzystania połączonych technik mikroskopowych ispektroskopowych do badania polimerów wielofazowych. Na tej podstawie wyka-zano zasadność zastosowania po raz pierwszy mikroskopii Ramana w badaniachwielofazowych poliuretanów. Wykazano różnice składu chemicznego poszczegól-nych elementów mikromorfologii wielofazowych, segmentowych...
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Fifth Workshop on Atomic and Molecular Physics
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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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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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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublicationFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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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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Born–Oppenheimer potential energy curves of NaK from the optimised atomic basis sets
PublicationThe article presents adiabatic potential energy curves of the ground and excited electronic states for the diatomic NaK molecule. The calculations were made using the ab initio computational methods to include electron correlation. The studied molecule was calculated as the effective two-electron problem, in which only the valence electrons of the molecule are explicitly taken into account. The remaining electrons with atomic nuclei...
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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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A Direct Modulation for Matrix Converters based on the Onecycle Atomic operation developed in Verilog HDL.
PublicationThis paper presents a fast direct Pulse Width Modulation (PWM) algorithm for the Conventional Matrix Converters (CMC) developed in Verilog Hardware Description language (HDL). All PWM duty cycle calculations are performed in one cycle by an atomic operation designed as a digital module using FPGA basic blocks. The algorithm can be extended to any number of output phase. The improved version of the discontinuous Direct Analytic...
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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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Determination of total mercury in raw petrol using cold vapour atomic absorption spectrometry
PublicationPresence of different forms of mercury in petroleum based products may impair the proper operation of the equipment or led to poisoning of automotive catalysts. However much more important problem is environmental pollution with mercury emitted from different types of fossil fuels. Although the average mercury concentration in petroleum based products (automotive fuels) is on the level around 1 ppb, taking into account annual...
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Stark effect of atomic helium singlet lines
PublicationWe present experimental and theoretical investigations of the He spectral series 2S1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) and 2P1−nQ1 (n=3÷9, Q=S,P,D,…,n−1) in electric fields up to 1635 kV/cm. Apart from the allowed transitions with |ΔL|=1, the transitions with |ΔL|=0,2,3,…-without field strictly forbidden-were observed. Several He patterns become similar to hydrogen patterns, which means they are nearly symmetric and show in higher fields...
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RESTful atomic services for distributed digital libraries
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Potential of novel atomic emission techniques as a tool for investigation of the possibilities of using industrial waste as additives in construction materials
PublicationNowadays, due to the global ecological crisis and ways to prevent a climate disaster, more and more attention is paid to green techno-logies and green Chemistry, which are part of the so-called “The Green Deal.” The main assumption is the optimization of the processes of producing necessary goods and the implementation of methods of managing postproduction waste in the least environmentally harmful manner. In the presented research,...
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Nonlinear planar modeling of massive taut strings travelled by a force-driven point-mass
PublicationThe planar response of horizontal massive taut strings, travelled by a heavy point-mass, either driven by an assigned force, or moving with an assigned law, is studied. A kinematically exact model is derived for the free boundary problem via a variational approach, accounting for the singularity in the slope of the deflected string. Reactive forces exchanged between the point-mass and the string are taken into account via Lagrange...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublicationThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Determination of Peak Impact Force for Buildings Exposed to Structural Pounding during Earthquakes
PublicationStructural pounding between adjacent, insufficiently separated buildings, or bridge segments, has been repeatedly observed during seismic excitations. Such earthquake-induced collisions may cause severe structural damage or even lead to the collapse of colliding structures. The aim of the present paper was to show the results of the study focused on determination of peak impact forces during collisions between buildings exposed...
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Comparison of PM10 concentration in Gdansk and London using electron microscopy
PublicationParticulate matter (PM) has been considered as one of the most dangerous elements of air pollution. Multiply analytical methods are employed to identify the composition of particles present in the air. The theoretical part of this work is a description of different research centres all over the world where particulate matter is being analyzed using various techniques. The purpose of this project is to analyze and compare particles...
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Application of different modes of nanoscale impedance microscopy in materials research
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Scanning tunneling microscopy and spectroscopy study of Nd2−xCexCuO4−y
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Atomic-Scale Finite-Element Modeling of Elastic Mechanical Anisotropy in Finite-Sized Strained Phosphorene Nanoribbons
PublicationNanoribbons are crucial nanostructures due to their superior mechanical and electrical properties. This paper is devoted to hybrid studies of the elastic mechanical anisotropy of phosphorene nanoribbons whose edges connect the terminals of devices such as bridges. Fundamental mechanical properties, including Young’s modulus, Poisson’s ratio, and density, were estimated from first-principles calculations for 1-layer, 3-layer, and...
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Standing Waves in One-Dimensional Resonator Contaning an Ideal Isothermal Gas Affected by the Constant Mass Force
PublicationThe study is devoted to standing acoustic waves in one-dimensional planar resonator which containing an ideal gas. A gas is affected by the constant mass force. Two types of physically justified boundary conditions are considered: zero velocity or zero excess pressure at both boundaries. The variety of nodal and antinodal points is determined. The conclusion is that the nodes of pressure and antinodes of velocity do not longer...
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Problem of proper decomposition and initialization of acoustic and entropy modes in a gas affected by the mass force
PublicationThe relations connecting perturbations specific for acoustic and entropy modes in an accelerated fluid or in a fluid affected by constant mass force, are derived. They allow to decompose the total vector of perturbations and the overall energy into acoustic and non-acoustic parts uniquely at any instant. In order to do this, three quantities are required, for example total perturbations in entropy, pressure and velocity. The evaluations...
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Atomic substitution and carbon isotope effect in superconducting MgCNi3
PublicationW pracy analizowany jest wpływ domieszkowania zarówno pozycji niklu, jak i węgla w nadprzewodzącym związku międzymetalicznym MgCNi3. Dodatkowo dyskutowany jest węglowy nadprzewodzący efekt izotopowy.
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Ab initioheat capacity and atomic temperature factors of chalcopyrites
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Defect-induced conductance oscillations in short atomic chains
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Decomposition of Acoustic and Entropy Modes in a Non-Isothermal Gas Affected by a Mass Force
PublicationDiagnostics and decomposition of atmospheric disturbances in a planar flow are considered in this work. The study examines a situation in which the stationary equilibrium temperature of a gas may depend on the vertical coordinate due to external forces. The relations connecting perturbations are analytically established. These perturbations specify acoustic and entropy modes in an arbitrary stratified gas affected by a constant...
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Extension of the Force Matching Method to Anisotropic Coarse-Grained Transferable Force Fields: Application to the Unres Model of Proteins
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Microstructure–Property Relationship of Polyurethane Foams Modified with Baltic Sea Biomass: Microcomputed Tomography vs. Scanning Electron Microscopy
PublicationIn this paper, novel rigid polyurethane foams modified with Baltic Sea biomass were compared with traditional petro-based polyurethane foam as reference sample. A special attention was focused on complex studies of microstructure, which was visualized and measured in 3D with high-resolution microcomputed tomography (microCT) and, as commonly applied for this purpose, scanning electron microscopy (SEM). The impact of pore volume,...
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High-resolution microscopy assisted mechanical modeling of ultrafine electrospun network
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Relieving the Measuring System of the Trailer for Tyre/Road Rolling Resistance Measurements from the Inertia Force
PublicationIn the article the principle of measuring of tyre/road rolling resistance tyres in road conditions applied in a special measuring trailer is presented. This trailer was built in Faculty of Mechanical Engineering at Gdansk University of Technology. The construction of two special devices used in this trailer was discussed. These devices eliminate the influence of some chosen confounding measurements factors such as: the inertia...
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Parametric method applicable in calculating breakout force and time for lifting axisymmetric objects from seabed.
PublicationThe issue of calculating parameters for lifting objects of axisymmetric shapes from the seabed is studied. The article presents the results of numerical simulation examination of the equation formulated by Foda for the force needed to extricate the object from the seabed depending on soil and water parameters, extrication speed, and object diameter. The simulations were performed within the range of parameters characteristic for...
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Salt saturated single drop microextraction of gold from water samples and its determination by graphite furnace atomic absorption spectrometry
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A Maximum-Likelihood Approach to Force-Field Calibration
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41st European Group for Atomic Systems Conference Book of Abstracts
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Building federation of digital libraries basing on concept of atomic services
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Analysis of the image force effects on the recombination at the donor-acceptor interface in organic bulk heterojunction solar cells
PublicationWe consider the influence of image force effects on the recombination at the donor-acceptor interface in organic bulk heterojunction solar cells. The conclusion is that the charge carriers of one sign located in the material with lower permittivity recombine at the boundary between donor and acceptor phases. This process competes with the recombination of opposite sign charge carriers, leading to the reduction of the Langevin-type...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Morphology changes in Fe-Cr porous alloys upon high-temperature oxidation quantified by X-ray tomographic microscopy
PublicationThe effect of high-temperature oxidation at 850 C (10 h, 30 h, 100 h) and 900 C (10 h) on porous (30 % porosity) ferritic stainless steel (Fe22Cr) has been investigated using synchrotron tomographic microscopy, which allowed for visualisation, separation and quantitative analysis of the metallic core, closed pores, open pores and oxide scale phase. The same regions within the samples were investigated before and after oxidation...
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Force transfer and stress distribution in short cantilever deep beams loaded throughout the depth with a various reinforcement
PublicationDeep beams used as the main reinforced concrete structural elements which taking over the load and stiffening construction are often found in high-rise buildings. The architecture of these buildings is sometimes sophisticated and varied, arouse the admiration of the majority of recipients, and thus causing an engineering challenge to correctly design the structural system and force transfer. In such structures is important to shape...
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Spectral reflectance modeling of ZnO layers made with Atomic Layer Deposition for application in optical fiber Fabry-Perot interferometric sensors
PublicationSuitability of zinc oxide (ZnO) layers grown using Atomic Layer Deposition for operation in optical-fiber extrinsic Fabry-Perot sensors is investigated using a numerical model. Reflectance spectra obtained using the developed model indicate that the application of these layers in optical-fiber extrinsic Fabry-Perot sensors is difficult as it may require a source whose spectrum width is about 300 nm. A series of ZnO layers grown...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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ECONOMIC GROWTH AND FEMALE LABOR FORCE PARTICIPATION – VERIFYING THE U-FEMINIZATION HYPOTHESIS. NEW EVIDENCE FOR 162 COUNTRIES OVER THE PERIOD 1990-2012.
PublicationThe paper contributes by providing new insights into relationship between female labor force and economic growth in 162 world countries over the period 1990-2012. It is anticipated uncovering U-shaped relationship between female labor force participation and economic growth. The analysis is run in two different perspectives – first the relationship is examined for sample encompassing 162 countries; and second – the evidence is...
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Pounding force response spectrum under earthquake excitation
PublicationW artykule przedstawiono możliwość wykorzystania spektrum siły zderzenia jako zaproponowanego przez autora narzędzia pomocnego przy projektowaniu budynków narażonych na zderzenia podczas trzęsień ziemi. Przedstawione wykresy spektrów pokazały, iż właściwy dobór parametrów budowli, takich jak szerokość przerwy pomiędzy budynkami, okres drgań własnych konstrukcji, liczba tłumienia, masa, współczynnik ciągliwości, czy też przesunięcie...
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The protein folding problem: global optimization of force fields
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