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Search results for: POTENTIAL OF MEAN FORCE
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Mean of continuous variables observable via measurment on a single qubit.
PublicationWykazano, że pomiar wartości średniej obserwabli kwantowej można dokonać poprzez pomiar uogólniony przy użyciu pojedynczego bitu kwantowego. Wyprowadzony schemat poddano dyskusji w kontekście paradygmatu odległych laboratoriów oraz nierówności Bella.
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The spindle speed optimal control as a mean of chatter vibration surveillance
PublicationNowa metoda nadzorowania drgań wirujących narzędzi w nowoczesnych frezarkach polega na wykorzystaniu sterowania optymalnego w układach niestacjonarnych przy energetycznym wskaźniku jakości. W rezultacie, sygnałem sterującym jest chwilowa zmiana prędkości obrotowej wrzeciona. Rozważano frezowanie czołowe smukłym frezem trzpieniowym. Wyniki symulacji komputerowych potwierdziły praktyczne uzasadnienie proponowanej metody. Drgania...
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Damage Detection in the Wind Turbine Blade Using Root Mean Square and Experimental Modal Parameters
PublicationThe paper presents results of an experimental study related to a non-destructive diagnostic technique used for preliminary determination the location and size of delamination in composite coatings of wind turbine blades. The proposed method of damage detection is based on the analysis of the ten first mode shapes of bending vibrations, which correspond to displacements of rotor blades perpendicular to the rotor plane. Modal parameters...
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TiO2-zeta potential
Open Research DataData contain results from the measurements of zeta potential of TiO2 versus pH. Data are saved as original files and in the format of Excel file. measurements were perfomed in Zetasizer Nano ZS with using Multi-Purpose Titrator MPT-2.
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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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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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Hydropower potential of the lower Vistula
PublicationThis paper presents an estimate analysis of the hydropower potential of the lower Vistula River from Warsaw to Gdańsk Bay. The calculations were made for a hydraulic model of the lower Vistula which takes into account potential development of barrages in a cascade system. Results obtained from the model simulations and from hydrological calculations were used to estimate the power of hydropower plants and the average annual energy...
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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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Nonlinear free and forced vibrations of a dielectric elastomer-based microcantilever for atomic force microscopy
PublicationThe majority of atomic force microcode (AFM) probes work based on piezoelectric actuation. However, some undesirable phenomena such as creep and hysteresis may appear in the piezoelectric actuators that limit their applications. This paper proposes a novel AFM probe based on dielectric elastomer actuators (DEAs). The DE is modeled via the use of a hyperelastic Cosserat model. Size effects and geometric nonlinearity are included...
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The potential role of bisphenol A in the pathogenesis of polycystic ovary syndrome
PublicationPolycystic ovary syndrome (PCOS) is the most common endocrinopathy in women of reproductive age, that lead to infertility, type 2 diabetes and coronary heart disease. Bisphenol A (BPA) is one of the most abundant chemicals produced worldwide and is used as a plasticizer in daily life. Nowadays it is also well know that it can interact with estrogen receptors, androgen receptors and peroxisome proliferatoractivated receptors g (PPARg)....
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Atomic Force Microscope data post-processing algorithm for higher harmonics imaging
PublicationPrevious works have proved that higher harmonics topography imaging using atomic force microscope (AFM) can significantly enhanced its measurement capabilities. Integrated tools dedicated to most of microscopes allow to visualize the investigated surface only by one selected harmonic. Because of the different characteristics of a sample, scanning tip and the environment, appropriate harmonic selection is time consuming and requires...
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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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Measurement system for nonlinear surface spectroscopy by atomic force microscopy for corrosion processes monitoring
PublicationIn addition to traditional imaging the surface, atomic force microscopy (AFM) enables wide variety of additional measurements. One of them is higher harmonic imaging. In tapping mode the nonlinear contact between tip and specimen results in higher frequency vibrations. More information available from the higher harmonics analysis proves to be helpful for more detailed imaging. Such visualization is especially useful for heterogeneous...
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TiO2-potential zeta in water
Open Research DataData contain results from measurements of zeta potential for powdered TiO2 in a diluted aqueous solution. The measurements were performed in Zetasizer Nano ZS analyser.
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Improved Empirical Coefficients for Estimating Water Vapor Weighted Mean Temperature over Europe for GNSS Applications
PublicationDevelopment of the so-called global navigation satellite system (GNSS) meteorology is based on the possibility of determining a precipitable water vapor (PWV) from a GNSS zenith wet delay (ZWD). Conversion of ZWD to the PWV requires application of water vapor weighted mean temperature (Tm) measurements, which can be done using a surface temperature (Ts) and its linear dependency to the Tm. In this study we analyzed up to 24 years...
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The Potential of Greed for Independence
PublicationThe well-known lower bound on the independence number of a graph due to Caro and Wei can be established as a performance guarantee of two natural and simple greedy algorithms or of a simple randomized algorithm. We study possible generalizations and improvements of these approaches using vertex weights and discuss conditions on so-called potential functions p(G) : V(G) -> N_0 defined on the vertex set of a graph G for which suitably...
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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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POTENTIAL ANALYSIS
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Reliability Testing of Wind Farm Devices Based on the Mean Time to Failures
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Rectovesical ligament in didelphyc uterus: how frequent is it and what does it mean?
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The concept of weighted mean friction angle in bearning capacity of footings of sands
PublicationZagadnienie średniej ważonej kąta tarcia wewnętrznego w nośności fundamentów posadowionych w gruntach niespoistych.
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A note on a Wiener-Wintner theorem for mean ergodic Markov amenable semigroups
PublicationWe prove a Wiener-Wintner ergodic type theorem for a Markov representation of a right amenable semitopological semigroup.
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Anna Wałek dr
PeopleDr Anna Wałek, President of IATUL – International Association of University Libraries, director of the Gdańsk University of Technology Library. An experienced library manager, an expert in the field of Open Science, and organization and management of a scientific library. She conducts scientific research in data management in various scientific disciplines, metadata for research data, and data management support services - incl....
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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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Potential energy curves of LiCs dimer
Open Research DataThis data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...
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Potential energy curves of NaRb dimer
Open Research DataThis data presents potential energy curves of NaRb dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Core polarization potentials and MRCI method is used to describe electron correlation. Dataset consists of 18 potential energy curves of ground...
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Hydraulic potential of the Lower Vistula (Poland)
PublicationThe Vistula is the largest river in Poland. Lower Vistula (part of the river discussed in this paper) is almost four hundred kilometers long river section extending from the tributary Narew to the outflow to the Baltic Sea. In the 17th century the Vistula was the most navigable river in Europe. After partitioning of Poland the Vistula lost its significance. Now the Lower Vistula should provide a navigation connection to the Europe...
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A measurement system for nonlinear surface spectroscopy with an atomic force microscope during corrosion process monitoring
PublicationIn addition to traditional imaging the surface, atomic force microscopy (AFM) enables wide variety of additional measurements. One of them is higher harmonic imaging. In tapping mode the nonlinear contact between tip and specimen results in higher frequency vibrations. More information available from the higher harmonics analysis proves to be helpful for more detailed imaging. Such visualization is espe-cially useful for heterogeneous...
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A Maximum-Likelihood Approach to Force-Field Calibration
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublicationPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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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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AFM (atomic force microscopy) images of borophene after sonication of boron
Open Research DataThese data include AFM (atomic force microscopy) images of borophene obtained after sonication in aceton of boron, collected in order to estimate lateral size of the nanoflakes.
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Elastic-plastic properties of metal matrix composites: Validation of mean-field approaches
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The time spent sitting does not always mean a low level of physical activity
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Experimental evaluation of estimator mean square error curve for cognitive tracking radar
PublicationTo make decisions, cognitive radar must rely on predictions of its own performance. In the literature, these predictions are usually based on some form of Cram\'er-Rao lower bound. This approach is scientifically sound, but it also brings a possibility of the cognitive controller overestimating radar performance. It therefore makes sense to back theoretical predictions with careful experiments which will verify their applicability....
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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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Potential direction of changes in tax incentives
Open Research DataThe study conducted on a group of 259 entrepreneurs concerned exploring the potential direction of changes in the scope of the tax incentive system in Poland. The results of the study include answers to questions about the mechanisms of tax reliefs used so far, as well as the potentialn direction of changes in this respect.
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Potential changes in an electric field and electrolytic corrosion.
PublicationSources have been described of corrosively hazardous electric fields and methods of determination of the corrosion hazard to metal structures caused by electrolytic corrosion. Results of potential and impedance investigations in the field of stray currents flowing out of a tram traction and in the presence of a defined electric field of low frequency have been presented. Uncertainties have been indicated relating to the generally...
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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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DES - polarity, pH and antioxidant potential
Open Research DataThis physicochemical properties of selected deep eutectic solvents (DES) were tested. Polarity is important for extraction efficiency. The values of pH can importantly affect growing of bacteria and yeasts strains. Total phenolic content, DPPH and FRAP methods were used for determination of antioxidant potential of the extract produced with DES.
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Quasirelativistic potential energy curves of NaRb dimer
Open Research DataThis data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
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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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Adiabatic potential energy curves of the KRb molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Therapeutic Potential of Multifunctional Tacrine Analogues
PublicationTacrine is a potent inhibitor of cholinesterases (acetylcholinesterase and butyrylcholinesterase) that shows limiting clinical application by liver toxicity. In spite of this, analogues of tacrine are considered as a model inhibitor of cholinesterases in the therapy of Alzheimer’s disease. The interest in these compounds is mainly related to a high variety of their structure and biological properties. In the present review, we...
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Surface-dependent biological potential of spherical silver nanoparticles
Open Research DataThe growing interest in silver nanoparticles (AgNPs) is largely driven by their significant antimicrobial potential. As carriers of reactive silver ions on a nanoscale, AgNPs are considered excellent candidates for specific antibacterial strategies. Numerous scientific studies have highlighted that AgNPs are broad-spectrum antimicrobials, with their...
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Exploring the cocrystallization potential of urea and benzamide
PublicationThe cocrystallization landscape of benzamide and urea interacting with aliphatic and aromatic carboxylic acids was studied both experimentally and theoretically. Ten new cocrystals of benzamide were synthesized using an oriented samples approach via a fast dropped evaporation technique. Information about types of known bi-component cocrystals augmented with knowledge of simple binary eutectic mixtures was used for the analysis...
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AFM (Atomic Force Microscopy) analysis of surface topography loaded with nickel nanoparticles.
Open Research DataThis dataset presents AFM (Atomic Force Microscopy) images depicting the surface topography loaded with nickel powdered nanoparticles. The detailed equipment and measurement data was described in "AFM readme.txt" file