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Search results for: FORCE FIELD
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Molecular hydrogen solvated in water – A computational study
PublicationThe aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
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An analysis of wind conditions at pedestrian level in the selected types of multi-family housing developments
PublicationThe following article addresses the issue of wind conditions around urban building development at pedestrian level. Factors that depend on those issues include wind comfort and air quality within urbanized spaces. The conditions specific of cities located in a temperate climate zone have been taken into account. The article is intended to identify aerodynamic phenomena characteristic of the three basic types of multi-family building...
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Influence of addition of carbon nanotubes on rheological properties of selected liquid lubricants - a computer simulation study
PublicationThis 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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Investigating the effects of structural pounding on the seismic performance of adjacent RC and steel MRFs
PublicationAn insufficient separation distance between adjacent buildings is the main reason for structural pounding during severe earthquakes. The lateral load resistance system, fundamental natural period, mass, and stiffness are important factors having the influence on collisions between two adjacent structures. In this study, 3-, 5- and 9-story adjacent reinforced concrete and steel Moment Resisting Frames (MRFs) were considered to investigate...
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Grzebowiska dla zwierząt w Polsce
PublicationW niniejszym artykule podjęto tematykę miejsc pochówku zwierząt. Problem został omówiony w odniesieniu do terenu Polski na tle przykładów z zagranicy. Współczesne grzebowiska dla zwierząt powstają w naszym kraju od niedawna i mimo że cmentarze dla zwierząt są u nas stosunkowo nowym zjawiskiem, to już teraz można dostrzec ich typowe cechy przestrzenne. Autorka, na co dzień zajmująca się zagadnieniami z dziedziny architektury, starała...
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Mechanical analysis of eccentric defected bilayer graphene sheets considering the van der Waals force
PublicationIn this article, we have tried to simulate nonlinear bending analysis of a double-layered graphene sheet which contains a geometrical imperfection based on an eccentric hole. The first-order shear deformation theory is considered to obtain the governing equations. Also, the nonlinear von Kármán strain field has been assumed in order to obtain large deformations. Whereas the double-layered graphene sheet has been considered, the...
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Biomechanics of Lumbar Spine Injury in Road Barrier Collision–Finite Element Study
PublicationLiterature and field data from CIREN database have shown that lumbar spine injuries occur during car crashes. There are multiple hypotheses regarding how they occur; however, there is no biomechanical explanation for these injuries during collisions with road safety barriers (RSBs). Therefore, the objective of this study was to investigate the mechanics of vertebral fractures during car collisions with concrete RSBs. The finite...
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Controlling nodal displacement of pantographic structures using matrix condensation and interior-point optimization: A numerical and experimental study
PublicationThis study presents an innovative approach for the precise control of nodal displacements in pantographic structures. The method is founded on the Matrix Condensation of Force Method, seamlessly integrated with an Interior Point Optimization algorithm. This combination offers a unique advantage by allowing users to manipulate displaced nodes within a defined coordination domain. Furthermore, this approach introduces the Interior...
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Comparative study of numerical modelling and experimental investigation for vessel-docking operations
PublicationA comparative study between numerical modelling and experimental investigation is performed to validate the developed numerical method for simulating floating dock operations with a vessel on board. Both model-scale and full-scale experimental tests are performed on floating docks with a vessel on board, and the draughts using draught meters, floating positions and bending of the floating dock are measured. The present numerical...
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Dependent self-employed individuals: are they different from paid employees?
PublicationThis study focuses on dependent self-employment, which covers a situation where a person works for the same employer as a typical worker while on a self-employment contractual basis, i.e., without a traditional employment contract and without certain rights granted to "regular" employees. The research exploits the individual-level dataset of 35 European countries extracted from the 2017 edition of the European Labour Force Survey...
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Intercalation complex of imidazoacridinone C-1311, a potential anticancer drug, with DNA helix d(CGATCG)2: stereostructural studies by 2D NMR spectroscopy.
PublicationImidazoacridinone C-1311 (Symadex®) is a powerful antitumor agent, which successfully made its way through the Phase I clinical trials and has been recommended for Phase II few a years ago. It has been shown experimentally that during the initial stage of its action C-1311 forms a relatively stable intercalation complex with DNA, yet it has shown no base-sequence specificity while binding to DNA. In this paper, the d(CGATCG)2:C-1311...
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Kinetics of molecular decomposition under irradiation of gold nanoparticles with nanosecond laser pulses—A 5-Bromouracil case study
PublicationABSTRACT Laser illuminated gold nanoparticles (AuNPs) efficiently absorb light and heat up the surrounding medium, leading to versatile applications ranging from plasmonic catalysis to cancer photothermal therapy. Therefore, an in-depth understanding of the thermal, optical, and electron induced reaction pathways is required. Here, the electrophilic DNA nucleobase analog 5-Bromouracil (BrU) has been used as a model compound to...
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Remote measurement of building usable floor area - Algorithms fusion
PublicationRapid changes that are taking place in the urban environment have significant impact on urban growth. Most cities and urban regions all over the world compete to increase resident and visitor satisfaction. The growing requirements and rapidity of introducing new technologies to all aspects of residents' lives force cities and urban regions to implement "smart cities" concepts in their activities. Real estate is one of the principal...
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Seismic response and performance prediction of steel buckling-restrained braced frames using machine-learning methods
PublicationNowadays, Buckling-Restrained Brace Frames (BRBFs) have been used as lateral force-resisting systems for low-, to mid-rise buildings. Residual Interstory Drift (RID) of BRBFs plays a key role in deciding to retrofit buildings after seismic excitation; however, existing formulas have limitations and cannot effectively help civil engineers, e.g., FEMA P-58, which is a conservative estimation method. Therefore, there is a need to...
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Technological solutions for boosting hydrogen role in decarbonization strategies and net-zero goals of world shipping: Challenges and perspectives
PublicationFacing the problems concerning greenhouse gas (GHG) emissions from international ocean shipping has meant that the latest regulations of the International Maritime Organization, issued on 1st January 2023, have come into force, with the aim of reducing GHG emissions from maritime activities. Hydrogen has been suggested as an alternative fuel to achieve decarbonization ambitions in the near future. Although hydrogen has been investigated...
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Improvement of the thrust bearing calculation considering the convectional heating within the space between the pads
PublicationA modern thrust bearing calculation tool should consider not only the oil film between pad and rotating collar but also the space between the pads. The oil flow in the space has a significant influence on the oil film inlet temperature, the convectional cooling of pad and collar and should be included in the bearing calculation methods. The authors use a tool developed at Clausthal University of Technology in cooperation with the...
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Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)
PublicationIntroduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and efficient for sustained and targeted drug delivery. Nanotubes such as carbon nanotubes (CNT) and boron nitride nanotubes (BNNT) are promising...
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Sustainable chemically modified poly(butylene adipate-co-terephthalate)/thermoplastic starch/poly(ε-caprolactone)/cellulose biocomposites: looking at the bulk through the surface
PublicationSustainable polymer composites (or biocomposites) based on renewable and green polymers are progressively under development in a technological paradigm shift from “just use more and more” to “convert into value-added products”. Therefore, significant efforts should focus not only on their reduced environmental impact but also on maximizing their performance and broadening their application range. Herein, the bio-based blends based...
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Thermal cooling process by nanofluid flowing near stagnating point of expanding surface under induced magnetism force: A computational case study
PublicationThis paper is dedicated to the exam of entropy age and research of the effect of mixing nanosolid additives over an extending sheet. In this review, Newtonian nanofluid version turned into researched at the actuated appealing field, heat radiation and variable heat conductivity results. With becoming modifications, the proven PDEs are moved into popular differential situations and paintings mathematically making use of a specific...
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The method of analysis of damage reinforced concrete beams using terrestial laser scanning
PublicationThe authors present an analysis of the possibility to assess deformations and mechanisms of destructing bent reinforced concrete beams using the terrestrial laser scanning. As part of the experiments carried out at the Regional Laboratory of Construction of the Concrete Structures Division of the Civil and Environmental Engineering Faculty at Gdansk University of Technology, the reinforced concrete beams were subjected to destruction...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Amplitude-distance spectroscopy in semi-contact mode
Open Research DataSince it was invented by Binnig et al. in 1986, atomic force microscopy (AFM) plays a key role in science and technology at the nanoscale. AFM is a microscopic technique that visualizes the surface topography using the attractive and repulsive forces of interaction between several atoms (in theory) of a blade attached to the end of the probe lever and...
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Perceptual and Motor Effects of Muscle Co-activation in a Force Production Task
PublicationWe tested several predictions of the theory of motor control with spatial referent coordinates related to effects of muscle coactivation on force production and perception. In particular, we predicted that subjects would produce unintentional force increase by finger flexors and be unaware of this force increase. Healthy subjects performed steady force production task in isometric conditions with visual feedback on the force level....
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Nitrogen-Incorporated Boron-Doped Nanocrystalline Diamond Nanowires for Microplasma Illumination
PublicationThe origin of nitrogen-incorporated boron-doped nanocrystalline diamond (NB-NCD) nanowires as a function of substrate temperature (Ts) in H2/CH4/B2H6/N2 reactant gases is systematically addressed. Because of Ts, there is a drastic modification in the dimensional structure and microstructure and hence in the several properties of the NB-NCD films. The NB-NCD films grown at low Ts (400 °C) contain faceted diamond grains. The morphology...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Personal Income Tax - Tax rates in 1992–2016
Open Research DataThe dataset contains a list of all tax rates that were in force in Polandin the years 1992-2016. Information on tax-free amountsin individual years and methods of calculating the tax amount with progressive scales in force in the period under review can also be found.
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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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Force-deformation spectroscopy in contact mode
Open Research DataThe deformation-distance spectroscopic curve is obtained by registering the value of the probe cantilever deflection as a function of the elongation of the piezoelectric scanner. It assumes a simple relationship in the form of Hooke’s law, linking the deformation of the lever with the amount of its deflection caused by the proximity of the probe and...
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Mechanical properties of single V2O5 nanocrystal - nanoindentation measurement in control of the max-load
Open Research DataThe DataSet contains the nanoindentation curves (indentation force Fn vs penetrationPd) for a single V2O5 nanocrystal supported on a substrate. The measurements were performed in control of the maximum load of Berkovich indenter force from 2 to 50 mN.
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The AFM micrographs of isotropic etching silicon substrates (111)
Open Research DataThe DataSet contains the atomic force microscope images of isotropic etching silicon substrates (111). The silicon wafers were etched in a mixture of nitric acid, hydrofluoric acid, and acetic acid in the ratio of 40:1:15. The soaking time for the substrates was from 20 to 90 seconds
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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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The AFM micrographs of V2O5 single crystals
Open Research DataThe DataSet contains the atomic force microscope images of the surface of V2O5 single crystals. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The As-prepared films were deposited on a quartz glass substrate and were annealing at 600°C under synthetic air.
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Ferromagnetic nanoparticles imaging by means of Magnetic Force Microscopy
Open Research DataFerromagnetic nanoparticles can be used as building blocks for advanced thin film magnets, and can also be used in data storage and biomedical technologies. Nano-crystalline ferrites with the chemical formula NixZn (1 - x) Fe2O4, where x = 0, 0.2, 0.4, 0.6, 0.8, 1.0 show anti-corrosion properties and suppress electromagnetic interference, in the case...
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The AFM micrographs of vanadium oxides thin films obtained at 800°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on a silicon substrate and vanadium thin films were obtained by annealing as-prepared films at...
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Three series of measurement of spring force in relation to deflection of disc springs assembled in X configuration.
Open Research DataAttached data consist of three series of conducted measurement of disc springs package characteristic. The characteristic describes relation between spring force and deflection of the package. First column of each serie present axial deflection of the package, while second columns contain recorded spring force. Object of research contained six disc...
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The AFM micrographs of vanadium oxides thin films obtained at 1200°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films obtained at 400°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films obtained at 600°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of of vanadium oxides thin films obtained at 300°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxide thin films obtained at 100°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films obtained at 150°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films obtained at 200°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films deposited on quartz glass - the influence of the thickness of the thin film on its morphology
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The thin films with different thicknesses (1, 2 or 3 AsP layers) were deposited on a quartz glass substrate and were...
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The AFM micrographs of vanadium oxides thin films obtained at 450°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films deposited on silicon - the influence of the thickness of the film on morphology
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The thin films with different thicknesses (1, 2 or 3 AsP layers) were deposited on a silicon substrate and were annealing...
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Fingerprint structure studies with semi-contact AFM
Open Research DataThe work [1] presents many, sometimes even surprising examples of the use of atomic force microscopy in modern forensics. Some of them are projectile tests using the characteristic scratch patterns created by the firing pin on the primer. There are more and more suggestions in the literature for the use of atomic force microscopy in dactyloscopy [2]....
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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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Combined numerical and experimental approach to determine numerical model of abdominal scaffold
PublicationA proper junction of the prosthesis and the abdominal wall is important in successful hernia repair. The number of tacks should be balanced to assure appropriate mesh fixation and not to induce post-operative pain. Numerical simulations help to find this balance. The study is aimed at creating a proper numerical model of a knitted surgical mesh subjected to boundary conditions and load occurring in the abdominal cavity. Continuous,...
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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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Extended duration running and impulse loading characteristics of an acoustic bearing with enhanced geometry
PublicationThis paper presents performance during prolonged running of the acoustic bearing when PZTs are switched off and when they are switched on. The effect of active PZT on shaft’s displacements in X and Y directions is clearly demonstrated. Performance of the acoustic bearing was also assessed when an impulse force was applied to the running shaft at speed. Once again the benefits of having PZTs active are beyond doubt. The instability...