Sample records for surface dynamic vibrations

  1. Polonium bulk and surface vibrational dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Tigrine, Rachid; Bourahla, Boualem [Laboratoire de Physique PEC UMR 6087, Universite du Maine, Le Mans (France); Laboratoire de Physique et Chimie Quantique, Universite de Tizi Ouzou (Algeria); Khater, Antoine


    Calculations are presented for the bulk phonons and for surface Rayleigh phonons and resonances for Polonium, the only element known to form in the simple cubic lattice. The static stability of this lattice has been confirmed recently by ab initio simulations which yield two bulk elastic constants, c{sub 11} and c{sub 12}. Constitutive equations are derived for the isotropic cubic lattice based upon the Fuchs's method. This permits effectively a numerical evaluation of central potential force constants for Polonium from the ab initio results. Numerical calculations are then made for the material vibration dynamics in the force constant model with the use of the matching method. The numerical applications yield for Polonium the bulk phonon branches along[100],[110], and [111], and the Rayleigh phonons and surface resonances along the[010] direction in an unreconstructed (001) surface. The local vibration densities of states are calculated for bulk and surface sites for this element. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Measurement of dynamic surface tension by mechanically vibrated sessile droplets. (United States)

    Iwata, Shuichi; Yamauchi, Satoko; Yoshitake, Yumiko; Nagumo, Ryo; Mori, Hideki; Kajiya, Tadashi


    We developed a novel method for measuring the dynamic surface tension of liquids using mechanically vibrated sessile droplets. Under continuous mechanical vibration, the shape of the deformed droplet was fitted by numerical analysis, taking into account the force balance at the drop surface and the momentum equation. The surface tension was determined by optimizing four parameters: the surface tension, the droplet's height, the radius of the droplet-substrate contact area, and the horizontal symmetrical position of the droplet. The accuracy and repeatability of the proposed method were confirmed using drops of distilled water as well as viscous aqueous glycerol solutions. The vibration frequency had no influence on surface tension in the case of pure liquids. However, for water-soluble surfactant solutions, the dynamic surface tension gradually increased with vibration frequency, which was particularly notable for low surfactant concentrations slightly below the critical micelle concentration. This frequency dependence resulted from the competition of two mechanisms at the drop surface: local surface deformation and surfactant transport towards the newly generated surface.

  3. INTRODUCTION: Surface Dynamics, Phonons, Adsorbate Vibrations and Diffusion (United States)

    Bruch, L. W.


    understanding of the underlying factors determining the optical quality of GaInNAs, such as composition, growth and annealing conditions. We are still far from establishing an understanding of the band structure and its dependence on composition. Fundamental electronic interactions such as electron-electron and electron-phonon scattering, dependence of effective mass on composition, strain and orientation, quantum confinement effects, effects of localized nitrogen states on high field transport and on galvanometric properties, and mechanisms for light emission in these materials, are yet to be fully understood. Nature and formation mechanisms of grown-in and processing-induced defects that are important for material quality and device performance are still unknown. Such knowledge is required in order to design strategies to efficiently control and eliminate harmful defects. For many potential applications (such as solar cells, HBTs) it is essential to get more information on the transport properties of dilute nitride materials. The mobility of minority carriers is known to be low in GaInNAs and related material. The experimental values are far from reaching the theoretical ones, due to defects and impurities introduced in the material during the growth. The role of the material inhomogeneities on the lateral carrier transport also needs further investigation. From the device's point of view most attention to date has been focused on the GaInNAs/GaAs system, mainly because of its potential for optoelectronic devices covering the 1.3-1.55 µm data and telecommunications wavelength bands. As is now widely appreciated, these GaAs-compatible structures allow monolithic integration of AlGaAs-based distributed Bragg reflector mirrors (DBRs) for vertical cavity surface-emitting lasers with low temperature sensitivity and compatibility with AlOx-based confinement techniques. In terms of conventional edge-emitting lasers (EELs), the next step is to extend the wavelength range for cw room

  4. Isotopic effects in vibrational relaxation dynamics of H on a Si(100) surface (United States)

    Bouakline, F.; Lorenz, U.; Melani, G.; Paramonov, G. K.; Saalfrank, P.


    a net exponential decay of the time-dependent survival probability for the H-Si initial vibrational state, allowing an easy extraction of the bending mode "lifetime." This is in contrast with the D-Si system, whose survival probability exhibits a non-monotonic decay, making it difficult to define such a lifetime. This different behavior of the vibrational decay is rationalized in terms of the power spectrum of the adsorbate-surface system. In the case of D-Si, it consists of several, non-uniformly distributed peaks around the bending mode frequency, whereas the H-Si spectrum exhibits a single Lorentzian lineshape, whose width corresponds to the calculated lifetime. The present work gives some insight into mechanisms of vibration-phonon coupling at surfaces. It also serves as a benchmark for multidimensional system-bath quantum dynamics, for comparison with approximate schemes such as reduced, open-system density matrix theory (where the bath is traced out and a Liouville-von Neumann equation is solved) or approximate wavefunction methods to solve the combined system-bath Schrödinger equation.

  5. Heterogeneous Dynamics of Coupled Vibrations

    NARCIS (Netherlands)

    Cringus, Dan; Jansen, Thomas I. C.; Pshenichnikov, Maxim S.; Schoenlein, RW; Corkum, P; DeSilvestri, S; Nelson, KA; Riedle, E


    Frequency-dependent dynamics of coupled stretch vibrations of a water molecule are revealed by 2D IR correlation spectroscopy. These are caused by non-Gaussian fluctuations of the environment around the individual OH stretch vibrations.

  6. Droplet impact on vibrating superhydrophobic surfaces (United States)

    Weisensee, Patricia B.; Ma, Jingcheng; Shin, Young Hwan; Tian, Junjiao; Chang, Yujin; King, William P.; Miljkovic, Nenad


    Many unanswered questions remain pertaining to droplet dynamics during impact on vibrating surfaces. Using optical high-speed imaging, we investigate the impact dynamics of macroscopic water droplets (≈2.5 mm ) on rigid and elastic superhydrophobic surfaces vibrating at 60-320 Hz and amplitudes of 0.2-2.7 mm. Specifically, we study the influence of the frequency, amplitude, rigidity, and substrate phase at the moment of impact on the contact time of impacting droplets. We show that a critical impact phase exists at which the contact time transitions from a minimum to a maximum greater than the theoretical contact time on a rigid, nonvibrating superhydrophobic surface. For impact at phases higher than the critical phase, contact times decrease until reaching a minimum of half the theoretical contact time just before the critical phase. The frequency of oscillation determines the phase-dependent variability of droplet contact times at different impact phases: higher frequencies (> 120 Hz) show less contact time variability and have overall shorter contact times compared to lower frequencies (60-120 Hz). The amplitude of vibration has little direct effect on the contact time. Through semiempirical modeling and comparison to experiments, we show that phase-averaged contact times can increase or decrease relative to a nonvibrating substrate for low (100 Hz ) vibration frequencies, respectively. This study not only provides new insights into droplet impact physics on vibrating surfaces, but also develops guidelines for the rational design of surfaces to achieve controllable droplet wetting in applications utilizing vibration.

  7. Effect of surface related organic vibrational modes in luminescent upconversion dynamics of rare earth ions doped nanoparticles. (United States)

    Wang, Yu; Smolarek, Szymon; Kong, Xianggui; Buma, Wybren Jan; Brouwer, Albert Manfred; Zhang, Hong


    Physical and chemical properties of nanoparticles are known to be subject to the surface factors. For their biological/biomedical applications, typically, surface of the nanoparticles has to be modified which inevitably affects their performance. In this work we have studied the interaction between the surface related organic vibrational modes and the luminescent centers--rare earth ions--in one of the most efficient luminescence upconversion nanosystems--NaYF4. Specifically, the surface quenching centers, the surface related luminescent centers, as well as the role of shell properties, are investigated spectroscopically. Our results demonstrate that the surface related high-frequency vibrational modes can be critical to the spectral properties of the nanosystems once the surface is not well separated from the discrete luminescent centers.

  8. Vibrational lineshapes of adsorbates on solid surfaces (United States)

    Ueba, H.

    A review is presented of the current activity in vibrational spectroscopy of adsorbates on metal surfaces. A brief introduction of the representative spectroscopies is given to demonstrate the rich information contained in vibrational spectra, which are characterized by their intensity, peak position and width. Analysis of vibrational spectra enables us to gain the deep insight into not only the local character of adsorption site or geometry, but also the dynamical interaction between the adsorbates or between the adsorbate and the substrate. Some recent instructive experimental results, mostly of a CO molecule adsorbed on various metal surfaces, are accompanied by the corresponding theoretical recipe for vibrational excitation mechanisms. Wide spread experimental results of the C-O stretching frequency of CO adsorbed on metal surfaces are discussed in terms of the chemical effect involving the static and dynamic charge transfers between the chemisorbed CO and metal, and also of the electrostatic dipole-dipole interaction between the molecules. The central subject of this review is directed to the linshapes characterized by the vibrational relaxation processes of adsorbates. A simple and transparent model is introduced to show that the characteristic decay time of the correlation function for the vibrational coordinates is the key quantity to determine the spectral lineshapes. Recent experimental results focused on a search for an intrinsic broadening mechanism are reviewed in the light of the so-called T1 (energy) and T2 (phase) relaxation processesof the vibrational excited states of adsorbates. Those are the vibrational energy dissipation into the elementary excitation, such as phonons or electron-hole pairs in the metal substrate, and pure dephasing due to the energy exchange with the sorroundings. The change of width and frequency by varying the experimental variables, such as temperature or isotope effect, provides indispensable knowledge for the dynamical

  9. Analysis of structure and vibrational dynamics of the BeTe(001) surface using X-ray diffraction, Raman spectroscopy, and density functional theory

    DEFF Research Database (Denmark)

    Kumpf, C.; Müller, A.; Weigand, W.


    in the underlying Te layer. The Be-rich surface exhibits a (4 X 1) periodicity with alternating Te dimers and Te-Be-Te trimers. A vibration eigenfrequency of 165 cm(-1) is observed for the Te-rich surface, while eigenmodes at 157 and 188 cm(-1) are found for the Be-rich surface. The experimentally derived atomic......The atomic structure and lattice dynamics of epitaxial BeTe(001) thin films are derived from surface x-ray diffraction and Raman spectroscopy. On the Te-rich BeTe(001) surface [1 (1) over bar0]-oriented Te dimers are identified. They cause a (2 X 1) superstructure and induce a pronounced buckling...... geometry and the vibration modes are in very good agreement with the results of density functional theory calculations....

  10. Vibrational dynamics of fullerene molecules adsorbed on metal surfaces studied with synchrotron infrared radiation

    Energy Technology Data Exchange (ETDEWEB)

    P. Rudolf; R. Raval; P. Dumas; Gwyn P. Williams


    Infrared (IR) spectroscopy of chemisorbed C{sub 60} on Ag (111), Au (110) and Cu (100) reveals that a non-IR-active mode becomes active upon adsorption, and that its frequency shifts proportionally with the charge transferred from the metal to the molecule by about 5 cm{sup -1} per electron. The temperature dependence of the frequency and the width of this IR feature have also been followed for C{sub 60>}/Cu (100) and were found to agree well with a weak anharmonic coupling (dephasing) to a low-frequency mode, which we suggest to be the frustrated translational mode of the adsorbed molecules.

    Additionally, the adsorption is accompanied by a broadband reflectance change, which is interpreted as due to the scattering of conduction electrons of the metal surface by the adsorbate. The reflectance change allows determination of the friction coefficient of the C{sub 60} molecules, which results in rather small values ({approx}2 x 10{sup 9}s{sup -1} for Ag and Au, and {approx}1.6 x 10{sup 9}s{sup -1} for Cu), consistent with a marked metallic character of the adsorbed molecules.

    Pre-dosing of alkali atoms onto the metal substrates drastically changes the IR spectra recorded during subsequent C{sub 60} deposition: anti-absorption bands, as well as an increase of the broadband reflectance, occur and are interpreted as due to strong electron-phonon coupling with induced surface states.

  11. Dynamical response of vibrating ferromagnets

    CERN Document Server

    Gaganidze, E; Ziese, M


    The resonance frequency of vibrating ferromagnetic reeds in a homogeneous magnetic field can be substantially modified by intrinsic and extrinsic field-related contributions. Searching for the physical reasons of the field-induced resonance frequency change and to study the influence of the spin glass state on it, we have measured the low-temperature magnetoelastic behavior and the dynamical response of vibrating amorphous and polycrystalline ferromagnetic ribbons. We show that the magnetoelastic properties depend strongly on the direction of the applied magnetic field. The influence of the re-entrant spin glass transition on these properties is discussed. We present clear experimental evidence that for applied fields perpendicular to the main area of the samples the behavior of ferromagnetic reeds is rather independent of the material composition and magnetic state, exhibiting a large decrease of the resonance frequency. This effect can be very well explained with a model based on the dynamical response of t...

  12. Quantum dynamics of vibrational excitations and vibrational charge ...

    Indian Academy of Sciences (India)

    Quantum dynamics of vibrational excitations and vibrational charge transfer processes in H+ + O2 collisions at collision energy 23 eV ... The Fritz Haber Research Centre and The Department of Physical Chemisry, Hebrew University of Jerusalem, Jerusalem, Israel 91904; Department of Chemistry, Indian Institute of ...

  13. Vibrational sum‐frequency generation as a probe for composition, chemical reactivity, and film formation dynamics of the sea surface nanolayer

    National Research Council Canada - National Science Library

    Laβ, Kristian; Kleber, Joscha; Friedrichs, Gernot


    Vibrational Sum Frequency Generation (VSFG) is a surface sensitive nonlinear laser spectroscopic technique, which has been widely used in physics and physical chemistry to investigate interface processes and heterogeneous chemistry...

  14. Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands (United States)

    Sangiovanni, D. G.; Mei, A. B.; Edström, D.; Hultman, L.; Chirita, V.; Petrov, I.; Greene, J. E.


    We carried out density-functional ab initio molecular dynamics (AIMD) simulations of Ti adatom (T iad ) migration on, and descent from, square TiN 〈100 〉 epitaxial islands on TiN(001) at temperatures (T ) ranging from 1200 to 2400 K. Adatom-descent energy barriers determined via ab initio nudged-elastic-band calculations at 0 Kelvin suggest that Ti interlayer transport on TiN(001) occurs essentially exclusively via direct hopping onto a lower layer. However, AIMD simulations reveal comparable rates for T iad descent via direct hopping vs push-out/exchange with a Ti island-edge atom for T ≥1500 K . We demonstrate that this effect is due to surface vibrations, which yield considerably lower activation energies at finite temperatures by significantly modifying the adatom push-out/exchange reaction pathway.

  15. Vibrational dynamics of crystalline L-alanine

    Energy Technology Data Exchange (ETDEWEB)

    Bordallo, H.N.; Eckert, J. [Los Alamos National Lab., NM (United States); Barthes, M. [Univ. Montpellier II (France)


    The authors report a new, complete vibrational analysis of L-alanine and L-alanine-d{sub 4} which utilizes IINS intensities in addition to frequency information. The use of both isotopomers resulted in a self-consistent force field for and assignment of the molecular vibrations in L-alanine. Some details of the calculation as well as a comparison of calculated and observed IINS spectra are presented. The study clarifies a number of important issues on the vibrational dynamics of this molecule and presents a self-consistent force field for the molecular vibrations in crystalline L-alanine.

  16. Surface Vibration Reconstruction using Inverse Numerical Acoustics

    Directory of Open Access Journals (Sweden)

    F. Martinus


    Full Text Available This paper explores the use of inverse numerical acoustics to reconstruct the surface vibration of a noise source. Inverse numerical acoustics is mainly used for source identification. This approach uses the measured sound pressure at a set of field points and the Helmholtz integral equation to reconstruct the normal surface velocity. The number of sound pressure measurements is considerably less than the number of surface vibration nodes. An overview of inverse numerical acoustics is presented and compared with other holography techniques such as nearfield acoustical holography and the Helmholtz equation least squares method. In order to obtain an acceptable reproduction of the surface vibration, several critical factors such as the field point selection and the effect of experimental errors have to be handled properly. Other practical considerations such as the use of few measured velocities and regularization techniques will also be presented. Examples will include a diesel engine, a transmission housing and an engine cover.

  17. Classical electricity analysis of the coupling mechanisms between admolecule vibrations and localized surface plasmons in STM for vibration detectability (United States)

    Inaoka, Takeshi; Uehara, Yoich


    The presence of a dynamic dipole moment in the gap between the tip of a scanning tunneling microscope (STM) and a substrate, both of which are made of metal, produces a large dynamic dipole moment via the creation of localized surface plasmons (LSPLs). With regard to the vibration-induced structures that have been experimentally observed in STM light emission spectra, we have incorporated the effect of the phonon vibrations of an admolecule below the STM tip into the local response theory, and we have evaluated the enhancement of the dynamic dipole involving phonon vibrations. Our analysis shows how effectively this vibration becomes coupled with the LSPLs. This was shown using three mechanisms that considered the vibrations of a dipole-active molecule and the vibrations of a charged molecule emitting and receiving tunneling electrons. In each of the mechanisms, phonon vibrations with angular frequency ωp shifted each LSPL resonance by ℏωp or by a multiple of ℏωp . The phonon effect was negligibly small when the position of the dipole-active molecule vibrated with ωp, but it was largest and most detectable when the point charge corresponding to the admolecule at the surface of the tip vibrated with ωp. It was found that a series of LSPL resonances with or without phonon-energy shifts can be characterized by a few dominant orders of multipole excitations, and these orders become higher as the resonance energy increases.

  18. Effect of surface related organic vibrational modes in luminescent upconversion dynamics of rare earth ions doped nanoparticles

    NARCIS (Netherlands)

    Wang, Y.; Smolarek, S.; Kong, X.; Buma, W.J.; Brouwer, A.M.; Zhang, H.


    Physical and chemical properties of nanoparticles are known to be subject to the surface factors. For their biological/biomedical applications, typically, surface of the nanoparticles has to be modified which inevitably affects their performance. In this work we have studied the interaction between

  19. Localized Surface Plasmons in Vibrating Graphene Nanodisks

    DEFF Research Database (Denmark)

    Wang, Weihua; Li, Bo-Hong; Stassen, Erik


    in graphene disks have the additional benefit to be highly tunable via electrical stimulation. Mechanical vibrations create structural deformations in ways where the excitation of localized surface plasmons can be strongly modulated. We show that the spectral shift in such a scenario is determined...... by a complex interplay between the symmetry and shape of the modal vibrations and the plasmonic mode pattern. Tuning confined modes of light in graphene via acoustic excitations, paves new avenues in shaping the sensitivity of plasmonic detectors, and in the enhancement of the interaction with optical emitters...

  20. Dynamics and vibrations progress in nonlinear analysis

    CERN Document Server

    Kachapi, Seyed Habibollah Hashemi


    Dynamical and vibratory systems are basically an application of mathematics and applied sciences to the solution of real world problems. Before being able to solve real world problems, it is necessary to carefully study dynamical and vibratory systems and solve all available problems in case of linear and nonlinear equations using analytical and numerical methods. It is of great importance to study nonlinearity in dynamics and vibration; because almost all applied processes act nonlinearly, and on the other hand, nonlinear analysis of complex systems is one of the most important and complicated tasks, especially in engineering and applied sciences problems. There are probably a handful of books on nonlinear dynamics and vibrations analysis. Some of these books are written at a fundamental level that may not meet ambitious engineering program requirements. Others are specialized in certain fields of oscillatory systems, including modeling and simulations. In this book, we attempt to strike a balance between th...

  1. Vibrational frequencies in Car-Parrinello molecular dynamics. (United States)

    Ong, Sheau Wei; Tok, Eng Soon; Kang, Hway Chuan


    Car-Parrinello molecular dynamics (CPMD) are widely used to investigate the dynamical properties of molecular systems. An important issue in such applications is the dependence of dynamical quantities such as molecular vibrational frequencies upon the fictitious orbital mass μ. Although it is known that the correct Born-Oppenheimer dynamics are recovered at zero μ, it is not clear how these dynamical quantities are to be rigorously extracted from CPMD calculations. Our work addresses this issue for vibrational frequencies. We show that when the system is sufficiently close to the ground state the calculated ionic vibrational frequencies are ω(M) = ω(0M)[1 -C(μ/M)] for small μ/M, where ω(0M) is the Born-Oppenheimer ionic frequency, M the ionic mass, and C a constant that depends upon the ion-orbital coupling force constants. Our analysis also provides a quantitative understanding of the orbital oscillation amplitudes, leading to a relationship between the adiabaticity of a system and the ion-orbital coupling constants. In particular, we show that there is a significant systematic dependence of calculated vibrational frequencies upon how close the CPMD trajectory is to the Born-Oppenheimer surface. We verify our analytical results with numerical simulations for N(2), Sn(2), and H/Si(100)-(2×1).

  2. Drops on hydrophobic surfaces & vibrated fluid surfaces

    DEFF Research Database (Denmark)

    Wind-Willassen, Øistein

    in the literature. Furthermore, we quantify the energy associated with center of mass translation and internal fluid motion. The model predicts trajectories for tracer particles deposited inside the drop, and satisfactorily describes the sliding motion of steadily accelerating droplets. The model can be used...... numerically, and the results are compared to experiments. We provide, again, the most detailed regime diagram of the possible orbits depending on the forcing and the rotation rate of the fluid bath. We highlight each class of orbit, and analyze in depth the wobbling state, precessing orbits, wobble......-leap dynamics, exotic trajectories and the emergence of statistical behavior when the forcing is near the Faraday threshold....

  3. The photodissociation and reaction dynamics of vibrationally excited molecules

    Energy Technology Data Exchange (ETDEWEB)

    Crim, F.F. [Univ. of Wisconsin, Madison (United States)


    This research determines the nature of highly vibrationally excited molecules, their unimolecular reactions, and their photodissociation dynamics. The goal is to characterize vibrationally excited molecules and to exploit that understanding to discover and control their chemical pathways. Most recently the author has used a combination of vibrational overtone excitation and laser induced fluorescence both to characterize vibrationally excited molecules and to study their photodissociation dynamics. The author has also begun laser induced grating spectroscopy experiments designed to obtain the electronic absorption spectra of highly vibrationally excited molecules.

  4. Gas Bubble Dynamics under Mechanical Vibrations (United States)

    Mohagheghian, Shahrouz; Elbing, Brian


    The scientific community has a limited understanding of the bubble dynamics under mechanical oscillations due to over simplification of Navier-Stockes equation by neglecting the shear stress tensor and not accounting for body forces when calculating the acoustic radiation force. The current work experimental investigates bubble dynamics under mechanical vibration and resulting acoustic field by measuring the bubble size and velocity using high-speed imaging. The experimental setup consists of a custom-designed shaker table, cast acrylic bubble column, compressed air injection manifold and an optical imaging system. The mechanical vibrations resulted in accelerations between 0.25 to 10 times gravitational acceleration corresponding to frequency and amplitude range of 8 - 22Hz and 1 - 10mm respectively. Throughout testing the void fraction was limited to bubble size is larger than resonance size and smaller than acoustic wavelength. The amplitude of acoustic pressure wave was estimated using the definition of Bjerknes force in combination with Rayleigh-Plesset equation. Physical behavior of the system was capture and classified. Bubble size, velocity as well as size and spatial distribution will be presented.

  5. Evolutionary conservation of protein vibrational dynamics. (United States)

    Maguid, Sandra; Fernandez-Alberti, Sebastian; Echave, Julian


    The aim of the present work is to study the evolutionary divergence of vibrational protein dynamics. To this end, we used the Gaussian Network Model to perform a systematic analysis of normal mode conservation on a large dataset of proteins classified into homologous sets of family pairs and superfamily pairs. We found that the lowest most collective normal modes are the most conserved ones. More precisely, there is, on average, a linear correlation between normal mode conservation and mode collectivity. These results imply that the previously observed conservation of backbone flexibility (B-factor) profiles is due to the conservation of the most collective modes, which contribute the most to such profiles. We discuss the possible roles of normal mode robustness and natural selection in the determination of the observed behavior. Finally, we draw some practical implications for dynamics-based protein alignment and classification and discuss possible caveats of the present approach.

  6. Vibrational dynamics of hydration water in amylose

    CERN Document Server

    Cavatorta, F; Albanese, G; Angelini, N


    We present a study of the dynamical properties of hydration water associated with amylose helices, based on low-temperature vibrational spectra collected using the TOSCA inelastic spectrometer at ISIS. The structural constraints of the polysaccharidic chains favour the formation of a high-density structure for water, which has been suggested by Imberty and Perez on the basis of conformational analysis. According to this model, hydration water can only enter the pores formed by six adjacent helices and completely fills the pores at a hydration level of about 0.27-g water/g dry amylose. Our measurements show that the dynamical behaviour of hydration water is similar to that observed in high-density amorphous ice. (orig.)

  7. Activation tribologique des perceptions tactiles par vibrations induites sur la surface de contact du doigt


    Fagiani, Ramona


    This thesis deals with the tribological and dynamic aspects of tactile perception given by the scanning of the finger on a surface. The attention is focused on a direct analysis of the vibration spectrum characteristics, induced by the surface features that is a relatively new research field. In fact, it is accepted that vibrations activate the tactile afferents and their essential role for the perception of fine textures (duplex theory of tactile texture perception) but it is still unknown t...


    Directory of Open Access Journals (Sweden)

    Mathieu LADONNE


    Full Text Available The number of multi-materials staking configurations for aeronautical structures is increasing, with the evolution of composite and metallic materials. For drilling the fastening holes, the processes of Vibration Assisted Drilling (VAD expand rapidly, as it permits to improve reliability of drilling operations on multilayer structures. Among these processes of VAD, the solution with forced vibrations added to conventional feed to create a discontinuous cutting is the more developed in industry. The back and forth movement allows to improve the evacuation of chips by breaking it. This technology introduces two new operating parameters, the frequency and the amplitude of the oscillation. To optimize the process, the choice of those parameters requires first to model precisely the operation cutting and dynamics. In this paper, a kinematic modelling of the process is firstly proposed. The limits of the model are analysed through comparison between simulations and measurements. The proposed model is used to develop a cutting force model that allows foreseeing the operating conditions which ensure good chips breaking and tool life improvement.

  9. Vibrational mechanics nonlinear dynamic effects, general approach, applications

    CERN Document Server

    Blekhman, Iliya I


    This important book deals with vibrational mechanics - the new, intensively developing section of nonlinear dynamics and the theory of nonlinear oscillations. It offers a general approach to the study of the effect of vibration on nonlinear mechanical systems.The book presents the mathematical apparatus of vibrational mechanics which is used to describe such nonlinear effects as the disappearance and appearance under vibration of stable positions of equilibrium and motions (i.e. attractors), the change of the rheological properties of the media, self-synchronization, self-balancing, the vibrat

  10. Submicron Surface Vibration Profiling Using Doppler Self-Mixing Techniques

    Directory of Open Access Journals (Sweden)

    Tânia Pereira


    Full Text Available Doppler self-mixing laser probing techniques are often used for vibration measurement with very high accuracy. A novel optoelectronic probe solution is proposed, based on off-the-shelf components, with a direct reflection optical scheme for contactless characterization of the target’s movement. This probe was tested with two test bench apparatus that enhance its precision performance, with a linear actuator at low frequency (35 µm, 5–60 Hz, and its dynamics, with disc shaped transducers for small amplitude and high frequency (0.6 µm, 100–2500 Hz. The results, obtained from well-established signal processing methods for self-mixing Doppler signals, allowed the evaluation of vibration velocity and amplitudes with an average error of less than 10%. The impedance spectrum of piezoelectric (PZ disc target revealed a maximum of impedance (around 1 kHz for minimal Doppler shift. A bidimensional scan over the PZ disc surface allowed the categorization of the vibration mode (0, 1 and explained its deflection directions. The feasibility of a laser vibrometer based on self-mixing principles and supported by tailored electronics able to accurately measure submicron displacements was, thus, successfully demonstrated.

  11. Vibrational modes of the Cu(100)-c(2x2)-Pd surface

    DEFF Research Database (Denmark)

    Stoltze, Per; Hannon, J.B.; Ibach, H.


    The vibrational modes of the surface have been measured using electron-energy loss spectroscopy. The measured mode energies are compared to dynamical models with parameters taken from effective medium theory. Strong Pd-Cu interplanar bonding gives rise to nearly degenerate Pd and Cu vibrations (95...... cm(-1)) at the (X) over bar point, despite the large mass difference of the ions. Upon low-temperature annealing of the surface, overlayer islands of pure Cu coalesce and order. These overlayer islands are characterized by a high-energy vibrational mode near 128 cm(-1) which grows in intensity upon...

  12. Mitigating ground vibration by periodic inclusions and surface structures

    DEFF Research Database (Denmark)

    Andersen, Lars Vabbersgaard; Bucinskas, Paulius; Persson, Peter


    Ground vibration from traffic is a source of nuisance in urbanized areas. Trenches and wave barriers can provide mitigation of vibrations, but single barriers need to have a large depth to be effective-especially in the low-frequency range relevant to traffic-induced vibration. Alternatively......-dimensional finite-element model. The laboratory model employs soaked mattress foam placed within a box to mimic a finite volume of soil. The dynamic properties of the soaked foam ensure wavelengths representative of ground vibration in small scale. Comparison of the results from the two models leads...

  13. Dynamics of Multistage Gear Transmission with Effects of Gearbox Vibrations (United States)

    Choy, F. K.; Tu, Y. K.; Zakrajsek, J. J.; Townsend, Dennis P.


    A comprehensive approach is presented in analyzing the dynamic behavior of multistage gear transmission systems with the effects of gearbox induced vibrations and mass imbalances of the rotor. The modal method, with undamped frequencies and planar mode shapes, is used to reduce the degrees of freedom of the gear system for time-transient dynamic analysis. Both the lateral and torsional vibration modes of each rotor-bearing-gear stage as well as the interstage vibrational characteristics are coupled together through localized gear mesh tooth interactions. In addition, gearbox vibrations are also coupled to the rotor-bearing-gear system dynamics through bearing support forces between the rotor and the gearbox. Transient and steady state dynamics of lateral and torsional vibrations of the geared system are examined in both time and frequency domains to develop interpretations of the overall modal dynamic characteristics under various operating conditions. A typical three-stage geared system is used as an example. Effects of mass imbalance and gearbox vibrations on the system dynamic behavior are presented in terms of modal excitation functions for both lateral and torsional vibrations. Operational characteristics and conclusions are drawn from the results presented.

  14. Some problems of control of dynamical conditions of technological vibrating machines (United States)

    Kuznetsov, N. K.; Lapshin, V. L.; Eliseev, A. V.


    The possibility of control of dynamical condition of the shakers that are designed for vibration treatment of parts interacting with granular media is discussed. The aim of this article is to develop the methodological basis of technology of creation of mathematical models of shake tables and the development of principles of formation of vibrational fields, estimation of their parameters and control of the structure vibration fields. Approaches to build mathematical models that take into account unilateral constraints, the relationships between elements, with the vibrating surface are developed. Methods intended to construct mathematical model of linear mechanical oscillation systems are used. Small oscillations about the position of static equilibrium are performed. The original method of correction of vibration fields by introduction of the oscillating system additional ties to the structure are proposed. Additional ties are implemented in the form of a mass-inertial device for changing the inertial parameters of the working body of the vibration table by moving the mass-inertial elements. The concept of monitoring the dynamic state of the vibration table based on the original measuring devices is proposed. Estimation for possible changes in dynamic properties is produced. The article is of interest for specialists in the field of creation of vibration technology machines and equipment.

  15. Vibration-rotation-tunneling dynamics in small water clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pugliano, Nick [Univ. of California, Berkeley, CA (United States)


    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm-1 intermolecular vibration of the water dimer-d4. Each of the VRT subbands originate from Ka''=0 and terminate in either Ka'=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A' rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the Ka' quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a' symmetry, and the vibration is assigned as the v12 acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D2

  16. Vibration-rotation-tunneling dynamics in small water clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pugliano, N.


    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm[sup [minus]1] intermolecular vibration of the water dimer-d[sub 4]. Each of the VRT subbands originate from K[sub a][double prime]=0 and terminate in either K[sub a][prime]=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A[prime] rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K[sub a][prime] quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a[prime] symmetry, and the vibration is assigned as the [nu][sub 12] acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D[sub 2]O-DOH isotopomer.

  17. Vibrational Action Spectroscopy of Solids: New Surface-Sensitive Technique (United States)

    Wu, Zongfang; Płucienik, Agata; Feiten, Felix E.; Naschitzki, Matthias; Wachsmann, Walter; Gewinner, Sandy; Schöllkopf, Wieland; Staemmler, Volker; Kuhlenbeck, Helmut; Freund, Hans-Joachim


    Vibrational action spectroscopy employing infrared radiation from a free-electron laser has been successfully used for many years to study the vibrational and structural properties of gas phase aggregates. Despite the high sensitivity of this method no relevant studies have yet been conducted for solid sample surfaces. We have set up an experiment for the application of this method to such targets, using infrared light from the free-electron laser of the Fritz Haber Institute. In this Letter, we present first results of this technique with adsorbed argon and neon atoms as messengers. We were able to detect surface-located vibrations of a thin V2O3(0 0 0 1 ) film on Au(111) as well as adsorbate vibrations, demonstrating that this method is highly surface sensitive. We consider that the dominant channel for desorption of the messenger atoms is direct inharmonic vibrational coupling, which is essentially insensitive to subsurface or bulk vibrations. Another channel is thermal desorption due to sample heating by absorption of infrared light. The high surface sensitivity of the nonthermal channel and its insensitivity to subsurface modes makes this technique an ideal tool for the study of surface-located vibrations.

  18. Continuum Modeling of a Water Droplet sitting on a Vibrating Superhydrophobic Surface (United States)

    He, Ping; Yao, Chun-Wei


    Because of the complex, multiscale nature, modeling of droplet-surface interaction remains a challenge. To understand the underlying mechanisms is important for application design. The interactions among liquid-gas-solid molecules dominate the contact line dynamics, and determines the stationary and dynamic contact angles. We propose a novel numerical method to handle the droplet on a superhydrophobic surface, and validate our model with experiments on a 3mm water droplet sitting on a vibrating surface. Different cases have been investigated for validating our methods and understanding of the vibration mechanism of droplet shedding. Although the vibration-induced wetting transition was investigated in recent studies, the vibration mechanism of droplet shedding has not yet been fully understood. This research quantitatively considers the effect of vibration on droplet shedding under various vibration resonance conditions, providing a possible way to effectively shed droplet off surfaces in condensation applications. The authors thank the Center for Advances in Port Management at LU for funding and HPC support.

  19. Analysis of Vibration Generated by the Rubbing of Flat Surfaces

    Directory of Open Access Journals (Sweden)

    Zahrul Fuadi


    Full Text Available Among the phenomena that occur as a result of contact between two surfaces is friction sound, in which surface roughness is of great importance. In this study, the parameter of contact stiffness is used to explain the frequency characteristic of vibration generated by the rubbing of flat surfaces under a small load. A 3-disk configuration rubbing method was used, which provides a unique characteristic of the system's frequency response function containing specific information about the rubbing vibrations. It is shown that the peak frequency of the rubbing vibration can be explained by using a two-degrees-of-freedom model incorporating the parameter of contact stiffness. A quantitative relationship between the surface roughness and the peak frequency of the rubbing vibrations was established.

  20. Vibrational frequency fluctuations of ionic vibrational probe in water: Theoretical study with molecular dynamics simulation (United States)

    Okuda, Masaki; Higashi, Masahiro; Ohta, Kaoru; Saito, Shinji; Tominaga, Keisuke


    The vibrational dynamics of SCN- in H2O are theoretically investigated by molecular dynamics simulations. Based on the vibrational solvatochromism theory, we calculate the frequency-frequency time correlation function of the SCN anti-symmetric stretching mode, which is characterized by time constants of 0.13 and 1.41 ps. We find that the frequency fluctuation is almost determined by the electrostatic interaction from the water molecules in the first-hydration shell. The collective dynamics of the water molecules in the first-hydration shell is found to be similar to that of bulk water, though the hydrogen bond between the ion and water molecule is very strong.

  1. Low-frequency vibration control of floating slab tracks using dynamic vibration absorbers (United States)

    Zhu, Shengyang; Yang, Jizhong; Yan, Hua; Zhang, Longqing; Cai, Chengbiao


    This study aims to effectively and robustly suppress the low-frequency vibrations of floating slab tracks (FSTs) using dynamic vibration absorbers (DVAs). First, the optimal locations where the DVAs are attached are determined by modal analysis with a finite element model of the FST. Further, by identifying the equivalent mass of the concerned modes, the optimal stiffness and damping coefficient of each DVA are obtained to minimise the resonant vibration amplitudes based on fixed-point theory. Finally, a three-dimensional coupled dynamic model of a metro vehicle and the FST with the DVAs is developed based on the nonlinear Hertzian contact theory and the modified Kalker linear creep theory. The track irregularities are included and generated by means of a time-frequency transformation technique. The effect of the DVAs on the vibration absorption of the FST subjected to the vehicle dynamic loads is evaluated with the help of the insertion loss in one-third octave frequency bands. The sensitivities of the mass ratio of DVAs and the damping ratio of steel-springs under the floating slab are discussed as well, which provided engineers with the DVA's adjustable room for vibration mitigation. The numerical results show that the proposed DVAs could effectively suppress low-frequency vibrations of the FST when tuned correctly and attached properly. The insertion loss due to the attachment of DVAs increases as the mass ratio increases, whereas it decreases with the increase in the damping ratio of steel-springs.

  2. Computational Fluid Dynamic Analysis of a Vibrating Turbine Blade

    Directory of Open Access Journals (Sweden)

    Osama N. Alshroof


    Full Text Available This study presents the numerical fluid-structure interaction (FSI modelling of a vibrating turbine blade using the commercial software ANSYS-12.1. The study has two major aims: (i discussion of the current state of the art of modelling FSI in gas turbine engines and (ii development of a “tuned” one-way FSI model of a vibrating turbine blade to investigate the correlation between the pressure at the turbine casing surface and the vibrating blade motion. Firstly, the feasibility of the complete FSI coupled two-way, three-dimensional modelling of a turbine blade undergoing vibration using current commercial software is discussed. Various modelling simplifications, which reduce the full coupling between the fluid and structural domains, are then presented. The one-way FSI model of the vibrating turbine blade is introduced, which has the computational efficiency of a moving boundary CFD model. This one-way FSI model includes the corrected motion of the vibrating turbine blade under given engine flow conditions. This one-way FSI model is used to interrogate the pressure around a vibrating gas turbine blade. The results obtained show that the pressure distribution at the casing surface does not differ significantly, in its general form, from the pressure at the vibrating rotor blade tip.

  3. Vibrational Dynamics of Light Body in Rotating Cavity with Liquid (United States)

    Kozlov, Nikolai; Subbotin, Stanislav


    Dynamics of a light body of cylindrical or spherical shape in a rotating cavity (cylindrical or spherical) with liquid is studied. The system is set at rotation, the body occupies a steady position near the cavity axis under the action of centrifugal force. Action of an external periodic force excites inertial oscillations of the body and, as consequence, its differential rotation. The mechanism of the latter is the generation of an average mass force in a viscous boundary layer on the oscillating body surface [Fluid Dyn. 43, 9 (2008); 47, 683 (2012)]. In experiments, two types of external action are used. Rotation of a horizontal cavity in the gravity field leads to circular body oscillations with the frequency of rotation; as a result the body rotates slower than the cavity. External vibration, perpendicular to the rotation axis, leads to a resonant excitation of intensive body oscillations; as a result the body spins in the cavity rotation direction (outrunning rotation), or in the opposite (lagging rotation). The eigenfrequency of rotating system is mainly determined by the ratio of vibration and rotation frequencies n =Ωv /Ωr . Body motion intensity is determined by the dimensionless acceleration Γ = g /RsΩr2 or Γv =bvΩv2 /RsΩr2 . The work is supported by Russian Scientific Foundation (Project No. 14-11-00476).

  4. Universality in the dynamical properties of seismic vibrations (United States)

    Chatterjee, Soumya; Barat, P.; Mukherjee, Indranil


    We have studied the statistical properties of the observed magnitudes of seismic vibration data in discrete time in an attempt to understand the underlying complex dynamical processes. The observed magnitude data are taken from six different geographical locations. All possible magnitudes are considered in the analysis including catastrophic vibrations, foreshocks, aftershocks and commonplace daily vibrations. The probability distribution functions of these data sets obey scaling law and display a certain universality characteristic. To investigate the universality features in the observed data generated by a complex process, we applied Random Matrix Theory (RMT) in the framework of Gaussian Orthogonal Ensemble (GOE). For all these six places the observed data show a close fit with the predictions of RMT. This reinforces the idea of universality in the dynamical processes generating seismic vibrations.

  5. Laser-induced vibrational dynamics of ozone in solid argon

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Amstrup, B.; Henriksen, Niels Engholm


    We consider the vibrational dynamics, induced by an intense infrared laser pulse, in an ozone molecule with isotopic substitution, that is, (OOO)-O-16-O-16-O-18 and compare the dynamics in the gas phase and in solid ar on. not perturbed by argon on a time-scale of a few picoseconds and selective...

  6. Hydrogen bond dynamics and vibrational spectral diffusion in ...

    Indian Academy of Sciences (India)

    We present an ab initio molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous solution of acetone at room temperature. It is found that the frequencies of OD bonds in the acetone hydration shell have a higher stretch frequency than those in the bulk water. Also, on average, the ...

  7. Fluid Surface Damping: A Technique for Vibration Suppression of Beams

    Directory of Open Access Journals (Sweden)

    Hany Ghoneim


    Full Text Available A fluid surface damping (FSD technique for vibration suppression of beamlikestructures is proposed. The technique is a modification of the surface layer damping method. Two viscoelastic surface layers containing fluid-filled cavities are attached symmetrically to the opposite surfaces of the beam. The cavities on one side are attached to the corresponding cavities on the other side via connection passages. As the beam vibrates, the fluid is pumped back and forth through the connecting passages. Therefore, in addition to the viscoelastic damping provided by the surface layers, the technique offers viscous damping due to the fluid flow through the passage. A mathematical model for the proposed technique is developed, normalized, and solved in the frequency domain to investigate the effect of various parameters on the vibration suppression of a cantilever beam. The steady-state frequency response for a base white-noise excitation is calculated at the beam's free tip and over a frequency range containing the first five resonant frequencies. The parameters investigated are the flow-through passage viscous resistance, the length and location of the layers, the hydraulic capacitance of the fluid-filled cavities, and inertia of the moving fluid (hydraulic inertance. Results indicate that the proposed technique has promising potential in the field of vibration suppression of beamlike structures. With two FSD elements, all peak vibration amplitudes can be well suppressed over the entire frequency spectrum studied.

  8. Mapping vibrational surface and bulk modes in a single nanocube (United States)

    Lagos, Maureen J.; Trügler, Andreas; Hohenester, Ulrich; Batson, Philip E.


    Imaging of vibrational excitations in and near nanostructures is essential for developing low-loss infrared nanophotonics, controlling heat transport in thermal nanodevices, inventing new thermoelectric materials and understanding nanoscale energy transport. Spatially resolved electron energy loss spectroscopy has previously been used to image plasmonic behaviour in nanostructures in an electron microscope, but hitherto it has not been possible to map vibrational modes directly in a single nanostructure, limiting our understanding of phonon coupling with photons and plasmons. Here we present spatial mapping of optical and acoustic, bulk and surface vibrational modes in magnesium oxide nanocubes using an atom-wide electron beam. We find that the energy and the symmetry of the surface polariton phonon modes depend on the size of the nanocubes, and that they are localized to the surfaces of the nanocube. We also observe a limiting of bulk phonon scattering in the presence of surface phonon modes. Most phonon spectroscopies are selectively sensitive to either surface or bulk excitations; therefore, by demonstrating the excitation of both bulk and surface vibrational modes using a single probe, our work represents advances in the detection and visualization of spatially confined surface and bulk phonons in nanostructures.

  9. Moving contact lines on vibrating surfaces (United States)

    Solomenko, Zlatko; Spelt, Peter; Scott, Julian


    Large-scale simulations of flows with moving contact lines for realistic conditions generally requires a subgrid scale model (analyses based on matched asymptotics) to account for the unresolved part of the flow, given the large range of length scales involved near contact lines. Existing models for the interface shape in the contact-line region are primarily for steady flows on homogeneous substrates, with encouraging results in 3D simulations. Introduction of complexities would require further investigation of the contact-line region, however. Here we study flows with moving contact lines on planar substrates subject to vibrations, with applications in controlling wetting/dewetting. The challenge here is to determine the change in interface shape near contact lines due to vibrations. To develop further insight, 2D direct numerical simulations (wherein the flow is resolved down to an imposed slip length) have been performed to enable comparison with asymptotic theory, which is also developed further. Perspectives will also be presented on the final objective of the work, which is to develop a subgrid scale model that can be utilized in large-scale simulations. The authors gratefully acknowledge the ANR for financial support (ANR-15-CE08-0031) and the meso-centre FLMSN for use of computational resources. This work was Granted access to the HPC resources of CINES under the allocation A0012B06893 made by GENCI.

  10. The ABRAVIBE toolbox for teaching vibration analysis and structural dynamics

    DEFF Research Database (Denmark)

    Brandt, A.


    Vibration analysis is a subject where students often find it hard to comprehend the fundamental theory. The fact that we have, in general, almost no intuition for dynamic phenomena, means that students need to explore various dynamic phenomena in order to grasp the subject. For this reason......, a MATLAB toolbox (the ABRAVIBE toolbox) has been developed as an accompanying toolbox for the recent book "Noise and Vibration Analysis" by the author. This free, open software, published under GNU Public License, can be used with GNU Octave, if an entirely free software platform is wanted, with a few......). In this paper, an overview of the functionality is given and recommended use in teaching is discussed. It is also shown how the toolbox can be used for general vibration analysis using data from multichannel measurements. Finally, some laboratory exercises for structural dynamics teaching are discussed...

  11. Ultrafast Vibrational Dynamics of Water Disentangled by Reverse Nonequilibrium Ab Initio Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Yuki Nagata


    Full Text Available Water is a unique solvent with strong, yet highly dynamic, intermolecular interactions. Many insights into this distinctive liquid have been obtained using ultrafast vibrational spectroscopy of water’s O-H stretch vibration. However, it has been challenging to separate the different contributions to the dynamics of the O-H stretch vibration in H_{2}O. Here, we present a novel nonequilibrium molecular dynamics (NEMD algorithm that allows for a detailed picture of water vibrational dynamics by generating nonequilibrium vibrationally excited states at targeted vibrational frequencies. Our ab initio NEMD simulations reproduce the experimentally observed time scales of vibrational dynamics in H_{2}O. The approach presented in this work uniquely disentangles the effects on the vibrational dynamics of four contributions: the delocalization of the O-H stretch mode, structural dynamics of the hydrogen bonded network, intramolecular coupling within water molecules, and intermolecular coupling between water molecules (near-resonant energy transfer between O-H groups. Our results illustrate that intermolecular energy transfer and the delocalization of the O-H stretch mode are particularly important for the spectral diffusion in H_{2}O.

  12. A smart dynamic vibration absorber for suppressing the vibration of a string supported by flexible beams (United States)

    Nambu, Yohsuke; Yamamoto, Shota; Chiba, Masakatsu


    This study aims to effectively and robustly suppress the vibration of tension-stabilized structures (TSSs) using a smart dynamic vibration absorber (DVA). In recent years, a strong need has emerged for high-precision and high-functionality space structural systems for realizing advanced space missions. TSSs have attracted attention in this regard as large yet lightweight structural systems with high storage efficiency. A fundamental issue in the application of TSSs is vibration control of strings, of which TSSs are predominantly composed. In particular, the suppression of microvibrations is difficult because the deformation is almost perpendicular to the direction of vibration. A DVA is an effective device for suppressing microvibrations. However, the damping performance is sensitive to changes in dynamic properties. Furthermore, aging degradation and temperature dependence negatively affect DVA performance. This study aimed to develop a smart, active DVA with self-sensing actuation to improve robustness. A small cantilever with a piezoelectric transducer was utilized as a smart DVA. Numerical simulations and experiments showed that a passive DVA and the smart DVA suppressed vibrations but that the smart DVA showed improved effectiveness and robustness.

  13. Attenuation of cryocooler induced vibration using multimodal tuned dynamic absorber (United States)

    Veprik, A.; Babitsky, V.; Tuito, A.


    Modern infrared imagers often rely on low Size, Weight and Power split Stirling linear cryocoolers comprised of side-by-side packed compressor and expander units fixedly mounted upon a common frame and interconnected by the configurable transfer line. Imbalanced reciprocation of moving assemblies generates vibration export in the form of tonal force couple producing angular and translational dynamic responses. Resulting line of sight jitter and dynamic defocusing may affect the image quality. The authors explore the concept of multimodal tuned dynamic absorber, the translational and tilting modal frequencies of which are essentially matched to the driving frequency. Dynamic analysis and full-scale testing show that the dynamic reactions (forces and moments) produced by such a device may effectively attenuate both translational and angular components of cryocooler-induced vibration.

  14. Dynamic stiffness of suction caissons - vertical vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Ibsen, Lars Bo; Liingaard, M.; Andersen, Lars


    The dynamic response of offshore wind turbines are affected by the properties of the foundation and the subsoil. The purpose of this report is to evaluate the dynamic soil-structure interaction of suction caissons for offshore wind turbines. The investigation is limited to a determination of the vertical dynamic stiffness of suction caissons. The soil surrounding the foundation is homogenous with linear viscoelastic properties. The dynamic stiffness of the suction caisson is expressed by dimensionless frequency-dependent dynamic stiffness coefficients corresponding to the vertical degree of freedom. The dynamic stiffness coefficients for the foundations are evaluated by means of a dynamic three-dimensional coupled Boundary Element/Finite Element model. Comparisons are made with known analytical and numerical solutions in order to evaluate the static and dynamic behaviour of the Boundary Element/Finite Element model. The vertical frequency dependent stiffness has been determined for different combinations of the skirt length, Poisson's ratio and the ratio between soil stiffness and skirt stiffness. Finally the dynamic behaviour at high frequencies is investigated. (au)

  15. Finite Element Vibration and Dynamic Response Analysis of Engineering Structures

    Directory of Open Access Journals (Sweden)

    Jaroslav Mackerle


    Full Text Available This bibliography lists references to papers, conference proceedings, and theses/dissertations dealing with finite element vibration and dynamic response analysis of engineering structures that were published from 1994 to 1998. It contains 539 citations. The following types of structures are included: basic structural systems; ground structures; ocean and coastal structures; mobile structures; and containment structures.

  16. Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical, and Vibrational Properties of Water

    Directory of Open Access Journals (Sweden)

    Devis Di Tommaso


    Full Text Available Hydroxyapatite, the main mineral phase of mammalian tooth enamel and bone, grows within nanoconfined environments and in contact with aqueous solutions that are rich in ions. Hydroxyapatite nanopores of different pore sizes (20 Å ≤ H ≤ 110 Å, where H is the size of the nanopore in contact with liquid water and aqueous electrolyte solutions (CaCl2 (aq and CaF2 (aq were investigated using molecular dynamics simulations to quantify the effect of nanoconfinement and solvated ions on the surface reactivity and the structural and dynamical properties of water. The combined effect of solution composition and nanoconfinement significantly slows the self-diffusion coefficient of water molecules compared with bulk liquid. Analysis of the pair and angular distribution functions, distribution of hydrogen bonds, velocity autocorrelation functions, and power spectra of water shows that solution composition and nanoconfinement in particular enhance the rigidity of the water hydrogen bonding network. Calculation of the water exchange events in the coordination of calcium ions reveals that the dynamics of water molecules at the HAP–solution interface decreases substantially with the degree of confinement. Ions in solution also reduce the water dynamics at the surface calcium sites. Together, these changes in the properties of water impart an overall rigidifying effect on the solvent network and reduce the reactivity at the hydroxyapatite-solution interface. Since the process of surface-cation-dehydration governs the kinetics of the reactions occurring at mineral surfaces, such as adsorption and crystal growth, this work shows how nanoconfinement and solvation environment influence the molecular-level events surrounding the crystallization of hydroxyapatite.

  17. Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer (United States)

    Peters, William K.; Tiwari, Vivek; Jonas, David M.


    The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer. For parameters modeling a free-base naphthalocyanine, the nonadiabatic couplings are deeply quantum mechanical and depend on wavepacket width; scalar couplings are as important as the derivative couplings that are usually interpreted to depend on vibrational velocity in semiclassical curve crossing or surface hopping theories. A colored visualization scheme that fully characterizes the non-adiabatic states using the exact factorization is developed. The nonadiabatic states in this nested funnel have nodeless vibrational factors with strongly avoided zeroes in their vibrational probability densities. Vibronic dynamics are visualized through the vibrational coordinate dependent density of the time-dependent dipole moment in free induction decay. Vibrational motion is amplified by the nonadiabatic couplings, with asymmetric and anisotropic motions that depend upon the excitation polarization in the molecular frame and can be reversed by a change in polarization. This generates a vibrational quantum beat anisotropy in excess of 2/5. The amplitude of vibrational motion can be larger than that on the uncoupled potentials, and the electronic population transfer is maximized within one vibrational period. Most of these dynamics are missed by the adiabatic approximation, and some electronic and vibrational motions are completely suppressed by the Condon approximation of a coordinate-independent transition dipole between

  18. Nanoscopic vibrations by bacteria adhering to surfaces

    NARCIS (Netherlands)

    Song, Lei


    Bacterial adhesion occurs on virtually all natural or man-made surfaces. The investigation of bacterial adhesion has been intensified during the past decade and led to a better understanding of the underlying adhesion mechanisms. An important area of research in this field is related to the

  19. Surface Acoustic Wave Vibration Sensors for Measuring Aircraft Flutter (United States)

    Wilson, William C.; Moore, Jason P.; Juarez, Peter D.


    Under NASA's Advanced Air Vehicles Program the Advanced Air Transport Technology (AATT) Project is investigating flutter effects on aeroelastic wings. To support that work a new method for measuring vibrations due to flutter has been developed. The method employs low power Surface Acoustic Wave (SAW) sensors. To demonstrate the ability of the SAW sensor to detect flutter vibrations the sensors were attached to a Carbon fiber-reinforced polymer (CFRP) composite panel which was vibrated at six frequencies from 1Hz to 50Hz. The SAW data was compared to accelerometer data and was found to resemble sine waves and match each other closely. The SAW module design and results from the tests are presented here.

  20. Surface instabilities and reorientation induced by vibration in microgravity conditions (United States)

    Porter, Jeff; Laverón-Simavilla, Ana; Tinao Perez-Miravete, Ignacio; Fernandez Fraile, Jose Javier; Ezquerro Navarro, Jose Miguel


    The behavior of vibrated fluids and, in particular, the surface or interfacial instabilities that commonly arise in these systems have been the subject of continued experimental and theoretical attention since Faraday's seminal experiments in 1831. Both orientation and frequency are critical in determining the response of the fluid to excitation. Low frequencies are associated with sloshing while higher frequencies may generate Faraday waves or cross-waves, depending on whether the axis of vibration is perpendicular or parallel to the interface. In addition, high frequency vibrations are known to produce large scale reorientation of the fluid (vibroequilibria), an effect that becomes especially pronounced in the absence of gravity. We describe the results of investigations conducted at the ESA affiliated Spanish User Support and Operations Centre (E-USOC) on the effect of vibrations on fluid interfaces, particularly the interaction between Faraday waves, which arise in vertically vibrated systems, cross-waves, which are found in horizontally forced systems, and large scale reorientation (vibroequilibria). Ongoing ground experiments utilizing a dual-axis shaker configuration are described, including the effect on pattern formation of varying the two independent forcing frequencies, amplitudes, and phases. Theoretical results, based on the analysis of reduced models, and on numerical simulations, are then described and compared to experiment. Finally, the interest of a corresponding microgravity experiment is discussed and implications for fluid management strategies considered.

  1. Experimental study of heat transfer enhancement due to the surface vibrations in a flexible double pipe heat exchanger (United States)

    Hosseinian, A.; Meghdadi Isfahani, A. H.


    In this study, the heat transfer enhancement due to the surface vibration for a double pipe heat exchanger, made of PVDF, is investigated. In order to create forced vibrations (3-9 m/s2, 100 Hz) on the outer surface of the heat exchanger electro-dynamic vibrators are used. Experiments were performed at inner Reynolds numbers ranging from 2533 to 9960. The effects of volume flow rate and temperature on heat transfer performance are evaluated. Results demonstrated that heat transfer coefficient increases by increasing vibration level and mass flow rate. The most increase in heat transfer coefficient is 97% which is obtained for the highest vibration level (9 m/s2) in the experiment range.

  2. Femtochemistry in the electronic ground state: Dynamic Stark control of vibrational dynamics

    DEFF Research Database (Denmark)

    Shu, Chuan-Cun; Thomas, Esben Folger; Henriksen, Niels Engholm


    We study the interplay of vibrational and rotational excitation in a diatomic molecule due to the non-resonant dynamic Stark effect. With a fixed peak intensity, optimal Gaussian pulse durations for maximizing vibrational or rotational transitions are obtained analytically and confirmed numerically...

  3. Enhanced vibrations at surfaces with back-bonds nearly parallel to the surface

    Energy Technology Data Exchange (ETDEWEB)

    Van Hove, M.A.


    It has been discovered that several very different surfaces exhibit a common property: unusually large vibration amplitudes of the outermost atoms, well beyond the enhancement normally expected at typical clean surfaces. These special surfaces are: ice H2O(0001), alpha-Al2O3(0001), alpha-Ga(010) and Si(111)-(2x1). The root-mean-square vibration amplitudes in these surfaces are at least double the bulk values. The common cause that may explain these vibration amplitudes is that the surface atoms (or molecules in the case of ice) only have back-bonds that are nearly parallel to the surface. In this geometry, vibrations, especially perpendicular to the surface, involve primarily bond bending rather than bond stretching/compression: since bond bending is relatively soft, the corresponding vibration modes can have larger amplitudes. It is suggested that theory examine and confirm this cause of enhanced surface vibration amplitudes, and explore its implication for other phenomena such as adsorption and catalysis.

  4. Surface vibrational and structural properties of polymers by HREELS (United States)

    Pireaux, J. J.; Gregoire, C.; Vermeersch, M.; Thiry, P. A.; Caudano, R.


    The extremely promising applications of electron induced vibrational spectroscopy to study the surfaces of polymers and other organic materials are reviewed. It is demonstrated that this technique, which is known as HREELS: high-resolution electron-energy loss spectroscopy, is selectively surface sensitive: information on both the composition and morphology of the polymer surfaces is obtained. However, a quantitative interpretation of the data is not straightforward, as the exact interaction mechanism(s) between the probing electron and the molecular vibrations are not yet ascertained. One of the many illustrations given is the study of the incipient interface formation between a clean cured polyimide film and deposited aluminum which will demonstrate the specific completeness and capabilities of HREELS.

  5. Surface morphology effects in a vibration based triboelectric energy harvester (United States)

    Nafari, A.; Sodano, H. A.


    Despite the abundance of ambient mechanical energy in our environment, it is often neglected and left unused. However, recent studies have demonstrated that mechanical vibrations can be harvested and used to power small wireless electronic devices, such as micro electromechanical sensors (MEMS) and actuators. Most commonly, these energy harvesters convert vibration into electrical energy by utilizing piezoelectric, electromagnetic or electrostatic effects. Recently, triboelectric based energy harvesters have shown to be among the simplest and most cost-effective techniques for scavenging mechanical energy. The basis of triboelectric energy harvesters is the periodic contact and separation of two surfaces with opposite triboelectric properties which results in induced charge flow through an external load. Here, a vibration driven triboelectric nanogenerator (TENG) is fabricated and the effect of micro/nano scale surface modification is studied. The TENG produces electrical energy on the basis of periodic out-of-plane charge separation between gold and polydimethylsiloxane (PDMS) with opposite triboelectric charge polarities. By introducing micro/nano scale surface modifications to the PDMS and gold, the TENG’s power output is further enhanced. This work demonstrates that the morphology of the surfaces in a TENG device is important and by increasing the effective surface area through micro/nano scale modification, the power output of the device can increase by 118%. Moreover, it is shown that unlike many TENGs proposed in the literature, the fabricated device has a high RMS open circuit voltage and short circuit current and can perform for an extended period of time.

  6. Advances in molecular vibrations and collision dynamics molecular clusters

    CERN Document Server

    Bacic, Zatko


    This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, refle...

  7. Development of Approaches to Creation of Active Vibration Control System in Problems of the Dynamics for Granular Media

    Directory of Open Access Journals (Sweden)

    Khomenko Andrei P.


    Full Text Available The article deals with the development of mathematical models and evaluation criteria of the vibration field in the dynamic interactions of the elements of the vibrational technological machines for the processes of vibrational strengthening of long-length parts with help of a steel balls working medium. The study forms a theoretical understanding of the modes of motions of material particles in interaction with a vibrating surface of the working body of the vibration machine. The generalized approach to the assessment of the dynamic quality of the work of vibrating machines in multiple modes of tossing, when the period of free flight of particles is a multiple of the period of the surface oscillations of the working body, is developed in the article. For the correction of vibration field of the working body, the characteristics of dynamic interactions of granular elements of the medium are taken into account using original sensors. The sensors that can detect different particularities of interaction of the granular medium elements at different points of the working body are proposed to evaluate the deviation from a homogeneous and one-dimensional mode of vibration field. Specially developed sensors are able to register interactions between a single granule, a system of granules in filamentous structures, and multipoint interactions of the elements in a close-spaced cylindrical structure. The system of regularization of the structure of vibration fields based on the introduction of motion translation devices is proposed using the multi-point sensor locations on the working body. The article refers to analytical approaches of the theory of vibration displacements. For the experimental data assessment, the methods of statistical analysis are applied. It is shown that the peculiar features of the motion of granular medium registered by the sensors can be used to build active control systems of field vibration.

  8. Quantum correlation dynamics in photosynthetic processes assisted by molecular vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Giorgi, G.L., E-mail: [INRIM, Strada delle Cacce 91, I-10135 Torino (Italy); Roncaglia, M. [INRIM, Strada delle Cacce 91, I-10135 Torino (Italy); Raffa, F.A. [Politecnico di Torino, Dipartimento di Scienza Applicata e Tecnologia, Corso Duca degli Abruzzi 24, I-10129 Torino (Italy); Genovese, M. [INRIM, Strada delle Cacce 91, I-10135 Torino (Italy)


    During the long course of evolution, nature has learnt how to exploit quantum effects. In fact, recent experiments reveal the existence of quantum processes whose coherence extends over unexpectedly long time and space ranges. In particular, photosynthetic processes in light-harvesting complexes display a typical oscillatory dynamics ascribed to quantum coherence. Here, we consider the simple model where a dimer made of two chromophores is strongly coupled with a quasi-resonant vibrational mode. We observe the occurrence of wide oscillations of genuine quantum correlations, between electronic excitations and the environment, represented by vibrational bosonic modes. Such a quantum dynamics has been unveiled through the calculation of the negativity of entanglement and the discord, indicators widely used in quantum information for quantifying the resources needed to realize quantum technologies. We also discuss the possibility of approximating additional weakly-coupled off-resonant vibrational modes, simulating the disturbances induced by the rest of the environment, by a single vibrational mode. Within this approximation, one can show that the off-resonant bath behaves like a classical source of noise.

  9. Theoretical and experimental study of the vibrational excitations in ethane monolayers adsorbed on graphite (0001) surfaces

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Taub, H.


    The collective vibrational excitations of two different crystalline monolayer phases of ethane (C2H6) adsorbed on the graphite (0001) surface have been investigated theoretically and experimentally. The monolayer phases studied are the commensurate 7/8 ×4 structure in which the ethane molecules lie...... on their side in a herringbone arrangement and the commensurate 7/8 × 7/8 structure in which the molecules stand on-end with the C–C bond perpendicular to the surface. Semiempirical atom–atom potentials have been used to model the intermolecular and molecule–substrate interactions in calculations...... of the observed vibrational modes. Moreover, they suggest that an important feature of the herringbone phase dynamics is a coupling of the lowest-frequency librational mode to the vibratory mode perpendicular to the surface. Calculations of the phonon dispersion relations, the phonon density of states...

  10. Generalized critical points analysis of acetylene vibrational dynamics


    Tyng, V.


    Classical tools of nonlinear dynamics are used to study the highly excited vibrations of small molecules. For effective Hamiltonians with one polyad number (approximate constant of motion), previously developed methods locate new anharmonic modes using the critical points in the reduced classical phase space. Theoretical arguments are given for generalizing the method to more than one polyad number. The pure bending Hamiltonian of acetylene is analyzed to demonstrate the effectiveness of crit...

  11. Dynamic stiffness of horizontally vibrating suction caissons

    DEFF Research Database (Denmark)

    Latini, Chiara; Zania, Varvara; Cisternino, Michele


    The promising potential for offshore wind market is on developing wind farms in deeper waters with bigger turbines. In deeper waters the design foundation configuration may consist of jacket structures supported by floating piles or by suction caissons. Taking the soil-structure interaction effects...... of this type of foundation using the finite element method (FEM) to account for the interaction with the soil. 3D numerical models for both the soil and the suction caisson are formulated in a frequency domain. The response of the soil surrounding the foundation is considered linear viscoelastic...... with hysteretic type damping. In addition, non-reflective boundaries are included in the model. Two different soil profiles are presented, one when the rigid bedrock is set close to the seabed and the other one when it is far away. The dynamic impedances at the top of the foundation are determined and compared...

  12. Dynamic Characteristics of Buildings from Signal Processing of Ambient Vibration (United States)

    Dobre, Daniela; Sorin Dragomir, Claudiu


    The experimental technique used to determine the dynamic characteristics of buildings is based on records of low intensity oscillations of the building produced by various natural factors, such as permanent agitation type microseismic motions, city traffic, wind etc. The possibility of recording these oscillations is provided by the latest seismic stations (Geosig and Kinemetrics digital accelerographs). The permanent microseismic agitation of the soil is a complex form of stationary random oscillations. The building filters the soil excitation, selects and increases the components of disruptive vibrations corresponding to its natural vibration periods. For some selected buildings, with different instrumentation schemes for the location of sensors (in free-field, at basement, ground floor, roof level), a correlation between the dynamic characteristics resulted from signal processing of ambient vibration and from a theoretical analysis will be presented. The interpretation of recording results could highlight the behavior of the whole structure. On the other hand, these results are compared with those from strong motions, or obtained from a complex dynamic analysis, and they are quite different, but they are explicable.

  13. Measurement of Dynamic Viscoelasticity of Full-Size Wood Composite Panels Using a Vibration Testing Method (United States)

    Cheng Guan; Houjiang Zhang; John F. Hunt; Lujing Zhou; Dan Feng


    The dynamic viscoelasticity of full-size wood composite panels (WCPs) under the free-free vibrational state were determined by a vibration testing method. Vibration detection tests were performed on 194 pieces of three types of full-size WCPs (particleboard, medium density fiberboard, and plywood (PW)). The dynamic viscoelasticity from smaller specimens cut from the...

  14. Surface vibrational modes in disk-shaped resonators. (United States)

    Dmitriev, A V; Gritsenko, D S; Mitrofanov, V P


    The natural frequencies and distributions of displacement components for the surface vibrational modes in thin isotropic elastic disks are calculated. In particular, the research is focused on even solutions for low-lying resonant vibrations with large angular wave numbers. Several families of modes are found which are interpreted as modified surface modes of an infinitely long cylinder and Lamb modes of a plate. The results of calculation are compared with the results of the experimental measurements of vibrational modes generated by means of resonant excitation in duraluminum disk with radius of ≈90 mm and thickness of 16 mm in the frequency range of 130-200 kHz. An excellent agreement between the calculated and measured frequencies is found. Measurements of the structure of the resonant peaks show splitting of some modes. About a half of the measured modes has splitting Δfsplit/fmode at the level of the order of 10(-5). The Q-factors of all modes measured in vacuum lie in the interval (2…3)×10(5). This value is typical for duraluminum mechanical resonators in the ultrasonic frequency range. Copyright © 2013 Elsevier B.V. All rights reserved.

  15. Conical Intersections Between Vibrationally Adiabatic Surfaces in Methanol (United States)

    Dawadi, Mahesh B.; Perry, David S.


    The discovery of a set of seven conical intersections (CI's) between vibrationally adiabatic surfaces in methanol is reported. The intersecting surfaces represent the energies of the two asymmetric CH stretch vibrations, νb{2} and νb{9}, regarded as adiabatic functions of the torsional angle, γ, and COH bend angle, ρ. One conical intersection, required by symmetry, is located at the C3v geometry where the COH group is linear (ρ = 0°); the other six are in eclipsed conformations with ρ = 62° and 94°. The three CI's at ρ = 62° are close to the equilibrium geometry (ρ = 71.4°), within the zero-point amplitude of the COH bending vibration. CI's between electronic surfaces have long been recognized as crucial conduits for ultrafast relaxation, and recently Hamm, and Stock have shown that vibrational CI's may also provide a mechanism for ultrafast vibrational relaxation. The ab initio data reported here are well described by an extended Zwanziger and Grant model for E ⊗ e Jahn-Teller systems in which Renner-Teller coupling is also active. However, in the present case, the distortion ρ from C3v symmetry is much larger than is typical in the Jahn-Teller coupling of electronic surfaces and accordingly higher-order terms in ρ are required. The present results are also consistent with the two-state model of Xu et al. The cusp-like features, which they found along the internal-rotation path, are explained in the context of the present work in terms of proximity to the CI's. The presence of multiple CI's near the torsional minimum energy path impacts the role of geometric phase in this three-fold internal-rotor system. When the dimensionality of the low-frequency space is extended to include the CO bond length as well as γ and ρ, the individual CI's become seams of CI's. It is shown that the CI's at ρ = 62° and 94° lie along the same seam of CI's in this higher dimensional space. P. Hamm and G. Stock, Phys. Rev. Lett., 109, 173201, (2012) P. Hamm, and G

  16. Structural dynamics in complex liquids studied with multidimensional vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tokmakoff, Andrei [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)


    The development of new sustainable energy sources is linked to our understanding of the molecular properties of water and aqueous solutions. Energy conversion, storage, and transduction processes, particularly those that occur in biology, fuel cells, and batteries, make use of water for the purpose of moving energy in the form of charges and mediating the redox chemistry that allows this energy to be stored as and released from chemical bonds. To build our fundamental knowledge in this area, this project supports work in the Tokmakoff group to investigate the molecular dynamics of water’s hydrogen bond network, and how these dynamics influence its solutes and the mechanism of proton transport in water. To reach the goals of this grant, we developed experiments to observe molecular dynamics in water as directly as possible, using ultrafast multidimensional vibrational spectroscopy. We excite and probe broad vibrational resonances of water, molecular solutes, and protons in water. By correlating how molecules evolve from an initial excitation frequency to a final frequency, we can describe the underlying molecular dynamics. Theoretical modeling of the data with the help of computational spectroscopy coupled with molecular dynamics simulations provided the atomistic insight in these studies.

  17. Discovery of Cellulose Surface Layer Conformation by Nonlinear Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Libing; Fu, Li; Wang, Hong-fei; Yang, Bin


    Significant questions remain with respect to the structure and polymorphs of cellulose. These include the cellulose surface layers and the bulk crystalline core as well as the conformational differences. The Total Internal Reflection Sum Frequency Generation Vibrational Spectroscopy (TIR-SFG-VS) combined with the conventional SFG-VS (non-TIR) can help to resolve these questions by selectively characterizing the molecular structures of surface layers and the crystalline core of cellulose. From the SFG spectra in the C-H and O-H regions, we found that the surface layers of Avicel are essentially amorphous; while the surface layers of Iβ cellulose are crystalline but with different structural and spectroscopic signatures than that of its crystalline core. This work demonstrates the capacity of TIR and Non-TIR SFG-VS tools in selectively studying the structures and polymorphs of cellulose. In addition, these results also suggest that the assignments of major vibrational peaks for cellulose need to be further determined.

  18. Vibrational Excitation of H2 Scattering from Cu(111): Effects of Surface Temperature and of Allowing Energy Exchange with the Surface. (United States)

    Kroes, Geert-Jan; Juaristi, J I; Alducin, M


    In scattering of H2 from Cu(111), vibrational excitation has so far defied an accurate theoretical description. To expose the causes of the large discrepancies with experiment, we investigate how the feature due to vibrational excitation (the "gain peak") in the simulated time-of-flight spectrum of (v = 1, j = 3) H2 scattering from Cu(111) depends on the surface temperature (Ts) and the possibility of energy exchange with surface phonons and electron-hole pairs (ehp's). Quasi-classical dynamics calculations are performed on the basis of accurate semiempirical density functionals for the interaction with H2 + Cu(111). The methods used include the quasi-classical trajectory method within the Born-Oppenheimer static surface model, the generalized Langevin oscillator (GLO) method incorporating energy transfer to surface phonons, the GLO + friction (GLO+F) method also incorporating energy exchange with ehp's, and ab initio molecular dynamics with electronic friction (AIMDEF). Of the quasi-classical methods tested, comparison with AIMDEF suggests that the GLO+F method is accurate enough to describe vibrational excitation as measured in the experiments. The GLO+F calculations also suggest that the promoting effect of raising Ts on the measured vibrational excitation is due to an electronically nonadiabatic mechanism. However, by itself, enabling energy exchange with the surface by modeling surface phonons and ehp's leads to reduced vibrational excitation, further decreasing the agreement with experiment. The simulated gain peak is quite sensitive to energy shifts in calculated vibrational excitation probabilities and to shifts in a specific experimental parameter (the chopper opening time). While the GLO+F calculations allow important qualitative conclusions, comparison to quantum dynamics results suggests that, with the quasi-classical way of describing nuclear motion and the present box quantization method for assigning the final vibrational state, the gain peak is not

  19. Magnetic suspension motorized spindle-cutting system dynamics analysis and vibration control review

    Directory of Open Access Journals (Sweden)

    Xiaoli QIAO


    Full Text Available The performance of high-speed spindle directly determines the development of high-end machine tools. The cutting system's dynamic characteristics and vibration control effect are inseparable with the performance of the spindle,which influence each other, synergistic effect together the cutting efficiency, the surface quality of the workpiece and tool life in machining process. So, the review status on magnetic suspension motorized spindle, magnetic suspension bearing-flexible rotor system dynamics modeling theory and status of active control technology of flexible magnetic suspension motorized spindle rotor vibration are studied, and the problems which present in the magnetic suspension flexible motorized spindle rotor systems are refined, and the development trend of magnetic levitation motorized spindle and the application prospect is forecasted.

  20. Vibration reduction in helicopter rotors using an active control surface located on the blade (United States)

    Millott, T. A.; Friedmann, P. P.


    A feasibility study of vibration reduction in a four-bladed helicopter rotor using individual blade control (IBC), which is implemented by an individually controlled aerodynamic surface located on each blade, is presented. For this exploratory study, a simple offset-hinged spring restrained model of the blade is used with fully coupled flap-lag-torsional dynamics for each blade. Deterministic controllers based on local and global system models are implemented to reduce 4/rev hub loads using both an actively controlled aerodynamic surface on each blade as well as conventional IBC, where the complete blade undergoes cyclic pitch change. The effectiveness of the two approaches for simultaneous reduction of the 4/rev hub shears and hub moments is compared. Conventional IBC requires considerably more power to achieve approximately the same level of vibration reduction as that obtained by implementing IBC using an active control surface located on the outboard segment of the blade. The effect of blade torsional flexibility on the vibration reduction effectiveness of the actively controlled surface was also considered and it was found that this parameter has a very substantial influence.

  1. Surface and bulk vibrations in ion-implanted amorphous silica

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, G. W.


    Infrared reflection spectroscopy (IRS) has been used to identify the Si-O vibrational mode and confirm previous assignments of Si-OH, and Si-OD vibrational modes in porous amorphous silica implanted with heavy ions and with H/sup +/ and D/sup +/ ions. The Si-O stretching mode (approx. 1015 cm/sup -1/) is produced by the damage cascade and is seen in all implanted bulk silicas as well as in porous silica. Implantation of porous silica with H/sup +/ and D/sup +/ ions produces bands at approx. 985 cm/sup -1/ and approx. 960 cm-/sup 1/, respectively. The position of all three bands is consistent with O, OH, and OD mass considerations. Implantation of D/sup +/ ions into porous silica containing molecular water and OH/sup -/ groups results in D-H exchange. The Si-OH and Si-OD vibrations are also seen in the bulk fused silica at low H/D fluences. These results suggest that intrinsic E'-type defects in bulk silica and dangling Si bonds at internal surface sites.

  2. The Investigations of Friction under Die Surface Vibration in Cold Forging Process

    DEFF Research Database (Denmark)

    Jinming, Sha

    The objective of this thesis is to fundamentally study the influence of die surface vibration on friction under low frequency in metal forging processes. The research includes vibrating tool system design for metal forming, theoretical and experimental investigations, and finite element simulations...... on die surface vibration in forging process. After a general introduction to friction mechanisms and friction test techniques in metal forming, the application of ultrasonic vibration in metal forming, the influence of sliding velocity on friction is described. Some earlier investigations...... is undergoing vibration. In the experiments, die surface orientation, frequency and amplitude of vibration, vibrating wave form and the direction of vibration has been taken into account as the parameters which influence friction behaviour in forging process. The results reveal that friction could be reduced up...

  3. Ab initio potential energy and dipole moment surfaces for CS2: determination of molecular vibrational energies. (United States)

    Pradhan, Ekadashi; Carreón-Macedo, José-Luis; Cuervo, Javier E; Schröder, Markus; Brown, Alex


    The ground state potential energy and dipole moment surfaces for CS2 have been determined at the CASPT2/C:cc-pVTZ,S:aug-cc-pV(T+d)Z level of theory. The potential energy surface has been fit to a sum-of-products form using the neural network method with exponential neurons. A generic interface between neural network potential energy surface fitting and the Heidelberg MCTDH software package is demonstrated. The potential energy surface has also been fit using the potfit procedure in MCTDH. For fits to the low-energy regions of the potential, the neural network method requires fewer parameters than potfit to achieve high accuracy; global fits are comparable between the two methods. Using these potential energy surfaces, the vibrational energies have been computed for the four most abundant CS2 isotopomers. These results are compared to experimental and previous theoretical data. The current potential energy surfaces are shown to accurately reproduce the low-lying vibrational energies within a few wavenumbers. Hence, the potential energy and dipole moments surfaces will be useful for future study on the control of quantum dynamics in CS2.

  4. Hydrogen Bonds and the Vibrational Modes of Water at Interfaces: ab-initio Molecular Dynamics meets Neutron Scattering (United States)

    Kumar, Nitin; Neogi, Sanghamitra; Kent, Paul; Bandura, Andrei; Kubicki, James; Wesolowski, David; Sofo, Jorge


    We study the vibrational density of states (VDOS) of a thin water layer on the rutile (110) surface. The VDOS is obtained from the velocity-velocity autocorrelation function calculated from trajectories of large scale ab-initio molecular dynamics simulations. The rutile surface induces a shift to lower frequencies of the stretching modes with respect to pure water. The water vapor surface shows a peak at the vibrational frequency of free hydroxyls. Overall, the average stretching mode vibrational frequency increases with decreasing hydrogen bonding density. This density depends strongly on temperature. The water dissociation percentage at the surface can be correlated with the ratio between the weights of the stretching and the bending modes. Our results are in good agreement with inelastic neutron scattering measurements done on wet titania nanoparticles.

  5. Dipole active vibrations and dipole moments of N2 and O2 physisorbed on a metal surface (United States)

    Gustafsson, K.; Andersson, S.


    We have, in infrared reflection absorption measurements, observed narrow dipole active absorption lines associated with the fundamental internal vibrational transitions of N2 and O2 physisorbed at 30K on the chemically inert Pt(111)(1×1)H surface. Such transitions are forbidden for free homonuclear molecules and become dipole active at a metal surface due to polarization induced surface dipole moments. The measurements show that the internal stretch vibration frequencies are lowered by 7-8cm-1 relative to the gas phase values. The measured static and dynamic dipole moments are in the ranges of 0.06-0.07 and 0.001-0.002D, respectively. We find that good estimates of the induced dynamic as well as the static dipole moments can in general be obtained from a van der Waals model but that the ratios of the measured static and dynamic moments indicates a need for a refinement of the dipole moment function.

  6. Dynamics of breaking arches under a constant vibration (United States)

    Guerrero, Bruno; Lozano, Celia; Zuriguel, Iker; Garcimartín, Angel


    Granular flow through an orifice can be suddenly halted by the formation of arches in the vicinity of the outlet, which are stable under the action of gravity. They may be broken when an external driving (for instance, vibration) is applied. With the aim of shedding light on the dynamics of arch destruction, we built an experiment consisting of a vertical two-dimensional silo filled with monodisperse beads, to which a constant vibration is applied. It was previously found that an important parameter to predict the robustness of the arch is the angle between consecutive beads. We focus on long-enduring arches and study the angles among the beads along time. We have found that in many cases the dynamics of the largest angle determines the breaking of the arch; it does not only determine where the "weakest link" is, but also the process that leads to the final destabilization. This is interesting because it can provide information about whether the flow will resume in a well-defined time or not, which is especially useful for industrial processes that have to constantly deal with the possible emergence of clogs.

  7. Ultrafast time-resolved electron diffraction on adsorbate systems on silicon surfaces. Vibrational excitation in monllayers and dynamics of phase transitions; Ultraschnelle zeitaufgeloeste Elektronenbeugung an Adsorbatsystemen auf Siliziumoberflaechen. Vibrationsanregung in Monolagen und Dynamik von Phasenuebergaengen

    Energy Technology Data Exchange (ETDEWEB)

    Moellenbeck, Simone


    In the present work ultra fast time resolved electron diffraction (TR-RHEED) at various adsorbate systems on silicon (Si) substrates was performed. Using the Debye-Waller-effect, the vibrational amplitude of the excited adsorbate atoms can be directly observed in the experiments as a function of time. For a coverage of 4/3 monolayers Lead (Pb) on Si(1 1 1) forms a ({radical}(3) x {radical}(3))-reconstruction. The transient intensity evolution of the diffraction spots is recorded in a TR-RHEED-experiment. After excitation with a fs-laser pulse the intensity decreases due to the Debye-Waller-effect. The temporal behavior of the de-excitation process can be described with two exponential functions: a short time constant of 100 ps and a long one of 2800 ps. The two time constants can be assigned to two different phonon modes of the Pb-adsorbate. The huge difference between the two time constants and thus difference in the coupling to the substrate is explained by the bonding geometry in the structural model. To confirm this possible explanation, further TR-RHEED-experiments for the ({radical}(7) x {radical}(3))-reconstruction of Pb on Si(1 1 1) were performed. The ({radical}(7) x {radical}(3))-reconstruction with a coverage of 1.2 monolayers shows comparable structural elements. The transient intensity evolution can be described with the identical two time constants. In addition, first experiments on the {beta} ({radical}(3) x {radical}(3))-phase of Pb/Si(1 1 1) are presented. This {beta} ({radical}(3) x {radical}(3))-reconstruction, with a coverage of 1/3 monolayers of Pb, shows a phase transition to a (3 x 3)-reconstruction, which was observed in the experiments. Further investigated adsorbate systems are: ({radical}(3) x {radical}(3))Ag/Si(1 1 1), ({radical}(3) x {radical}(3))In/Si(1 1 1), ({radical}(31) x {radical}(31))In/Si(1 1 1), and ({radical}(3) x {radical}(3))Bi/Si(1 1 1). In the second part of the present work the structural dynamics of strongly driven

  8. Role of surface vibrational properties on cooperative phenomena in spin-crossover nanomaterials (United States)

    Mikolasek, Mirko; Félix, Gautier; Molnár, Gábor; Terki, Férial; Nicolazzi, William; Bousseksou, Azzedine


    The influence of surface/interface on the lattice dynamics of spin crossover nanoparticles has been investigated by a spring-ball model solved by Monte Carlo methods. The bond cohesion energy of the model has been extracted from Mössbauer spectroscopy measurements performed on the model compound Ni3[Fe(CN)6]. We show that the coupling between bulk and surface vibrational properties, which drastically affects the mechanical properties of the whole particle below a characteristic size, has a major impact on the phase stability of the particles. In the case of free surfaces, the Debye temperature decreases with the size and the first-order nature of the spin transition disappears. On the other hand, a hardening of the surface bonds leads to increasing particle stiffness with the size reduction. In this case, a persistence of the hysteretic behavior in the spin transition curve is also predicted in good agreement with previous theoretical and experimental results.

  9. Vibration properties of and power harvested by a system of electromagnetic vibration energy harvesters that have electrical dynamics (United States)

    Cooley, Christopher G.


    This study investigates the vibration and dynamic response of a system of coupled electromagnetic vibration energy harvesting devices that each consist of a proof mass, elastic structure, electromagnetic generator, and energy harvesting circuit with inductance, resistance, and capacitance. The governing equations for the coupled electromechanical system are derived using Newtonian mechanics and Kirchhoff circuit laws for an arbitrary number of these subsystems. The equations are cast in matrix operator form to expose the device's vibration properties. The device's complex-valued eigenvalues and eigenvectors are related to physical characteristics of its vibration. Because the electrical circuit has dynamics, these devices have more natural frequencies than typical electromagnetic vibration energy harvesters that have purely resistive circuits. Closed-form expressions for the steady state dynamic response and average power harvested are derived for devices with a single subsystem. Example numerical results for single and double subsystem devices show that the natural frequencies and vibration modes obtained from the eigenvalue problem agree with the resonance locations and response amplitudes obtained independently from forced response calculations. This agreement demonstrates the usefulness of solving eigenvalue problems for these devices. The average power harvested by the device differs substantially at each resonance. Devices with multiple subsystems have multiple modes where large amounts of power are harvested.

  10. Tactile Perception and Friction-Induced Vibrations: Discrimination of Similarly Patterned Wood-Like Surfaces. (United States)

    Dacleu Ndengue, Jessica; Cesini, Ilaria; Faucheu, Jenny; Chatelet, Eric; Zahouani, Hassan; Delafosse, David; Massi, Francesco


    The tactile perception of a surface texture is mediated by factors such as material, topography, and vibrations induced by the sliding contact. In this paper, sensory characterizations are developed together with topographical and tribo-tactile characterizations to relate perceived features with objective measurements of tribological and dynamic signals. Two sets of surface samples are used in this study: the first set is made of a commercial floor covering tiles that aim at counter-typing natural wood flooring, with both a visual and a tactile texture mimicking wood. A second set is custom-made by replicating the first set using a plain purple polyurethane resin. The comparison between tribo-tactile signals and sensory analysis allowed the identification of objective indices for textures with slight topographical differences. Even though the topography of the replicated samples is the same as their corresponding commercial products, the fact that the material is different, induces differences in the contact and vibrational parameters. This in turn modifies the discrimination performances during the sensory experiment. Tactile characteristics collected during sensory procedures are found to be in agreement with objective indices such as friction coefficients and induced vibrations.

  11. Non-contact measurement of facial surface vibration patterns during singing by scanning laser Doppler vibrometer. (United States)

    Kitamura, Tatsuya; Ohtani, Keisuke


    This paper presents a method of measuring the vibration patterns on facial surfaces by using a scanning laser Doppler vibrometer (LDV). The surfaces of the face, neck, and body vibrate during phonation and, according to Titze (2001), these vibrations occur when aerodynamic energy is efficiently converted into acoustic energy at the glottis. A vocalist's vibration velocity patterns may therefore indicate his or her phonatory status or singing skills. LDVs enable laser-based non-contact measurement of the vibration velocity and displacement of a certain point on a vibrating object, and scanning LDVs permit multipoint measurements. The benefits of scanning LDVs originate from the facts that they do not affect the vibrations of measured objects and that they can rapidly measure the vibration patterns across planes. A case study is presented herein to demonstrate the method of measuring vibration velocity patterns with a scanning LDV. The objective of the experiment was to measure the vibration velocity differences between the modal and falsetto registers while three professional soprano singers sang sustained vowels at four pitch frequencies. The results suggest that there is a possibility that pitch frequency are correlated with vibration velocity. However, further investigations are necessary to clarify the relationships between vibration velocity patterns and phonation status and singing skills.

  12. Analysis of the Effects of Surface Pitting and Wear on the Vibrations of a Gear Transmission System (United States)

    Choy, F. K.; Polyshchuk, V.; Zakrajsek, J. J.; Handschuh, R. F.; Townsend, D. P.


    A comprehensive procedure to simulate and analyze the vibrations in a gear transmission system with surface pitting, 'wear' and partial tooth fracture of the gear teeth is presented. An analytical model was developed where the effects of surface pitting and wear of the gear tooth were simulated by phase and magnitude changes in the gear mesh stiffness. Changes in the gear mesh stiffness were incorporated into each gear-shaft model during the global dynamic simulation of the system. The overall dynamics of the system were evaluated by solving for the transient dynamics of each shaft system simultaneously with the vibration of the gearbox structure. In order to reduce the number of degrees-of-freedom in the system, a modal synthesis procedure was used in the global transient dynamic analysis of the overall transmission system. An FFT procedure was used to transform the averaged time signal into the frequency domain for signature analysis. In addition, the Wigner-Ville distribution was also introduced to examine the gear vibration in the joint time frequency domain for vibration pattern recognition. Experimental results obtained from a gear fatigue test rig at NASA Lewis Research Center were used to evaluate the analytical model.

  13. Vibrational Inelastic Electron Tunneling Spectroscopy of Surface Adsorbed Single Molecules at Sub-Kelvin Temperature


    Jiang, Chi-Lun


    With a 600mk homebuilt UHV STM system, we studied molecular vibration at the solid surface with inelastic electron tunneling spectroscopy (IETS) of Acetylene single molecules adsorbed on Cu(100) surface and revealed five new vibrational modes that were previously inaccessible to STM-IETS at 8K temperature. The identification of vibrational IETS features with normalized conductance change (Δσ/σ) as low as 0.24% was demonstrated. Facilitated by the high energy resolution, we also revealed the a...

  14. Robust non-fragile dynamic vibration absorbers with uncertain factors (United States)

    Zhang, Hui; Shi, Yang; Saadat Mehr, Aryan


    In this paper, the design problem for non-fragile dynamic vibration absorbers (DVAs) is investigated. Due to the imprecision of the manufacturing process or the variation during the operation, uncertainty in the parameters of the DVA is unavoidable. The uncertainty may degrade the performance of the designed DVA or even deteriorate the system. Hence, it is practically demanding to propose a design method for a non-fragile DVA, i.e., when the parameters of the DVA vary in an admissible range, an expected vibration suppression level should be guaranteed. The uncertainty of the DVA is feasibly assumed to be norm-bounded. Then, the design problem for the DVA is converted into a static output feedback (SOF) control problem. Sufficient condition for the existence of the non-fragile DVA with a prescribed H∞ level is derived by using a bilinear matrix inequality (BMI). An iterative linear matrix inequality (ILMI) method is employed to solve the BMI condition. Finally, a design example is given to show the effectiveness of the proposed approach.

  15. Effects of vibration frequency on vibration-assisted nano-scratch process of mono-crystalline copper via molecular dynamics simulation

    Directory of Open Access Journals (Sweden)

    Bo Zhu


    Full Text Available It has always been a critical issue to understand the material removal behavior of Vibration-Assisted Machining (VAM, especially on atomic level. To find out the effects of vibration frequency on material removal response, a three-dimensional molecular dynamics (MD model has been established in this research to investigate the effects of scratched groove, crystal defects on the surface quality, comparing with the Von Mises shear strain and tangential force in simulations during nano-scratching process. Comparisons are made among the results of simulations from different vibration frequency with the same scratching feed, depth, amplitude and crystal orientation. Copper potential in this simulation is Embedded-Atom Method (EAM potential. Interaction between copper and carbon atoms is Morse potential. Simulational results show that higher frequency can make groove smoother. Simulation with high frequency creates more dislocations to improve the machinability of copper specimen. The changing frequency does not have evident effects on Von Mises shear strain. Higher frequency can decrease the tangential force to reduce the consumption of cutting energy and tool wear. In conclusion, higher vibration frequency in VAM on mono-crystalline copper has positive effects on surface finish, machinablility and tool wear reduction.

  16. Vibration Propagation of Gear Dynamics in a Gear-Bearing-Housing System Using Mathematical Modeling and Finite Element Analysis (United States)

    Parker, Robert G.; Guo, Yi; Eritenel, Tugan; Ericson, Tristan M.


    Vibration and noise caused by gear dynamics at the meshing teeth propagate through power transmission components to the surrounding environment. This study is devoted to developing computational tools to investigate the vibro-acoustic propagation of gear dynamics through a gearbox using different bearings. Detailed finite element/contact mechanics and boundary element models of the gear/bearing/housing system are established to compute the system vibration and noise propagation. Both vibration and acoustic models are validated by experiments including the vibration modal testing and sound field measurements. The effectiveness of each bearing type to disrupt vibration propagation is speed-dependent. Housing plays an important role in noise radiation .It, however, has limited effects on gear dynamics. Bearings are critical components in drivetrains. Accurate modeling of rolling element bearings is essential to assess vibration and noise of drivetrain systems. This study also seeks to fully describe the vibro-acoustic propagation of gear dynamics through a power-transmission system using rolling element and fluid film wave bearings. Fluid film wave bearings, which have higher damping than rolling element bearings, could offer an energy dissipation mechanism that reduces the gearbox noise. The effectiveness of each bearing type to disrupt vibration propagation in explored using multi-body computational models. These models include gears, shafts, rolling element and fluid film wave bearings, and the housing. Radiated noise is mapped from the gearbox surface to surrounding environment. The effectiveness of rolling element and fluid film wave bearings in breaking the vibro-acoustic propagation path from the gear to the housing is investigated.


    Directory of Open Access Journals (Sweden)

    Kazimierz Zaleski


    Full Text Available The article presents the results of studies on the effect of technological parameters of vibration shot peening upon the shape of bearing curves and the parameters of that curve. The topography of surface formed in result of vibration shot peening and pre-machining, which was grinding, were analyzed. The material used in the studies was alloy steel 30HGSA. The shot peening process was performed on an appliance equipped with a kinematic vibrator. Shot peening time t, vibrator oscillations (vibrations frequency ν, as well as vibrator oscillations amplitude A were changed within: t = 1–15 min, ν = 17,5–35 Hz, A = 10,3–17,3 mm. For measuring surface roughness and determining the bearing curve the appliance T8000 RC120-400 by Hommel-Etamic was used together with the software. In result of the machining performed surface roughness decreased, and the parameters of bearing curve improved.

  18. Dynamic Assessment of Vibration of Tooth Modification Gearbox Using Grey Bootstrap Method

    Directory of Open Access Journals (Sweden)

    Hui-liang Wang


    Full Text Available The correlation analysis between gear modification and vibration characteristics of transmission system was difficult to quantify; a novel small sample vibration of gearbox prediction method based on grey system theory and bootstrap theory was presented. The method characterized vibration base feature of tooth modification gearbox by developing dynamic uncertainty, estimated true value, and systematic error measure, and these parameters could indirectly dynamically evaluate the effect of tooth modification. The method can evaluate the vibration signal of gearbox with installation of no tooth modification gear and topological modification gear, respectively, considering that 100% reliability is the constraints condition and minimum average uncertainty is the target value. Computer simulation and experiment results showed that vibration amplitude of gearbox was decreased partly due to topological tooth modification, and each value of average dynamic uncertainty, mean true value, and systematic error measure was smaller than the no tooth modification value. The study provided an important guide for tooth modification, dynamic performance optimization.

  19. Dynamical Performances of a Vibration Absorber for Continuous Structure considering Time-Delay Coupling

    Directory of Open Access Journals (Sweden)

    Xiuting Sun


    Full Text Available The nonlinear effect incurred by time delay in vibration control is investigated in this study via a vibration absorber coupled with a continuous beam structure. The stability of the vibration absorber coupled structure system with time-delay coupling is firstly studied, which provides a general guideline for the potential time delay to be introduced to the system. Then it is shown that there is a specific region for the time delay which can bring bifurcation modes to the dynamic response of the coupling system, and the vibration energy at low frequencies can be transferred or absorbed due to the bifurcation mode and the vibration in the corresponding frequency range is thus suppressed. The nonlinear mechanism of this vibration suppression incurred by the coupling time delay is discussed in detail, which provides a novel and alternative approach to the analysis, design, and control of vibration absorbers in engineering practice.

  20. Development of a semi-active dynamic vibration absorber for longitudinal vibration of propulsion shaft system based on magnetorheological elastomer (United States)

    Liu, Gaoyu; Lu, Kun; Zou, Donglin; Xie, Zhongliang; Rao, Zhushi; Ta, Na


    The control of the longitudinal pulsating force and the vibration generated is very important to improve the stealth performance of a submarine. Magnetorheological elastomer (MRE) is a kind of intelligent composite material, whose mechanical properties can be continuously, rapidly and reversibly controlled by an external magnetic field. It can be used as variable-stiffness components in the design of a semi-active dynamic vibration absorber (SDVA), which is one of the effective means of longitudinal vibration control. In this paper, an SDVA is designed based on the MRE’s magnetic-induced variable stiffness characteristic. Firstly, a mechanical model of the propulsion shaft system with the SDVA is proposed, theoretically discussed and numerically validated. Then, the mechanical performance of the MRE under different magnetic fields is tested. In addition, the magnetic circuit and the overall structure of the SDVA are designed. Furthermore, electromagnetic and thermodynamic simulations are carried out to guarantee the structural design. The frequency shift property of the SDVA is found through dynamic simulations and validated by a frequency shift experiment. Lastly, the vibration absorption capacity of the SDVA is investigated. The results show that the magnetorheological effect of the MRE and the frequency shift of the SDVA are obvious; the SDVA has relatively acceptable vibration absorption capacity.

  1. Free vibration and dynamic response analysis of spinning structures (United States)


    The proposed effort involved development of numerical procedures for efficient solution of free vibration problems of spinning structures. An eigenproblem solution procedure, based on a Lanczos method employing complex arithmetic, was successfully developed. This task involved formulation of the numerical procedure, FORTRAN coding of the algorithm, checking and debugging of software, and implementation of the routine in the STARS program. A graphics package for the E/S PS 300 as well as for the Tektronix terminals was successfully generated and consists of the following special capabilities: (1) a dynamic response plot for the stresses and displacements as functions of time; and (2) a menu driven command module enabling input of data on an interactive basis. Finally, the STARS analysis capability was further improved by implementing the dynamic response analysis package that provides information on nodal deformations and element stresses as a function of time. A number of test cases were run utilizing the currently developed algorithm implemented in the STARS program and such results indicate that the newly generated solution technique is significantly more efficient than other existing similar procedures.

  2. Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Deyne, Andy Van Yperen-De; Pauwels, Ewald; Ghysels, An; Waroquier, Michel; Van Speybroeck, Veronique; Hemelsoet, Karen, E-mail: [Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); De Meyer, Thierry [Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); Department of Textiles, Ghent University, Technologiepark 907, 9052 Zwijnaarde (Belgium); De Clerck, Karen [Department of Textiles, Ghent University, Technologiepark 907, 9052 Zwijnaarde (Belgium)


    A Fourier-based method is presented to relate changes of the molecular structure during a molecular dynamics simulation with fluctuations in the electronic excitation energy. The method implies sampling of the ground state potential energy surface. Subsequently, the power spectrum of the velocities is compared with the power spectrum of the excitation energy computed using time-dependent density functional theory. Peaks in both spectra are compared, and motions exhibiting a linear or quadratic behavior can be distinguished. The quadratically active motions are mainly responsible for the changes in the excitation energy and hence cause shifts between the dynamic and static values of the spectral property. Moreover, information about the potential energy surface of various excited states can be obtained. The procedure is illustrated with three case studies. The first electronic excitation is explored in detail and dominant vibrational motions responsible for changes in the excitation energy are identified for ethylene, biphenyl, and hexamethylbenzene. The proposed method is also extended to other low-energy excitations. Finally, the vibrational fingerprint of the excitation energy of a more complex molecule, in particular the azo dye ethyl orange in a water environment, is analyzed.

  3. Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Ren-Hui, E-mail:; Liu, Hao; Jing, Yuan-Yuan; Wang, Bo-Yang; Shi, Qiang [Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190 (China); Wei, Wen-Mei [Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei, Anhui 230032 (China)


    By combining molecule dynamics (MD) simulation and quantum chemistry computation, we calculate the surface sum-frequency vibrational spectroscopy (SFVS) of R-limonene molecules at the gas-liquid interface for SSP, PPP, and SPS polarization combinations. The distributions of the Euler angles are obtained using MD simulation, the ψ-distribution is between isotropic and Gaussian. Instead of the MD distributions, different analytical distributions such as the δ-function, Gaussian and isotropic distributions are applied to simulate surface SFVS. We find that different distributions significantly affect the absolute SFVS intensity and also influence on relative SFVS intensity, and the δ-function distribution should be used with caution when the orientation distribution is broad. Furthermore, the reason that the SPS signal is weak in reflected arrangement is discussed.

  4. Near-field infrared vibrational dynamics and tip-enhanced decoherence. (United States)

    Xu, Xiaoji G; Raschke, Markus B


    Ultrafast infrared spectroscopy can reveal the dynamics of vibrational excitations in matter. In its conventional far-field implementation, however, it provides only limited insight into nanoscale sample volumes due to insufficient spatial resolution and sensitivity. Here, we combine scattering-scanning near-field optical microscopy (s-SNOM) with femtosecond infrared vibrational spectroscopy to characterize the coherent vibrational dynamics of a nanoscopic ensemble of C-F vibrational oscillators of polytetrafluoroethylene (PTFE). The near-field mode transfer between the induced vibrational molecular coherence and the metallic scanning probe tip gives rise to a tip-mediated radiative IR emission of the vibrational free-induction decay (FID). By increasing the tip–sample coupling, we can enhance the vibrational dephasing of the induced coherent vibrational polarization and associated IR emission, with dephasing times up to T2(NF) is approximately equal to 370 fs in competition against the intrinsic far-field lifetime of T2(FF) is approximately equal to 680 fs as dominated by nonradiative damping. Near-field antenna-coupling thus provides for a new way to modify vibrational decoherence. This approach of ultrafast s-SNOM enables the investigation of spatiotemporal dynamics and correlations with nanometer spatial and femtosecond temporal resolution.

  5. Ultrafast electronic relaxation and vibrational dynamics in a polyacetylene derivative (United States)

    Kobayashi, Takayoshi; Iiyama, Tsugumasa; Okamura, Kotaro; Du, Juan; Masuda, Toshio


    Real-time vibrational spectra in a polyacetylene derivative, poly[o-TFMPA([o-(trifluoromethyl) phenyl]acetylene)] in a broad electronic spectral region were observed using a sub-7-fs laser. Using the frequencies and initial phases of vibrational modes obtained by the spectroscopy, the assignment of the wavepackets was made. From the first moment, Huang-Rhys parameters were determined for six most prominent modes, which characterize the potential hypersurface composed of multi-dimensional vibrational mode spaces.

  6. Developing a Dynamics and Vibrations Course for Civil Engineering Students Based on Fundamental-Principles (United States)

    Barroso, Luciana R.; Morgan, James R.


    This paper describes the creation and evolution of an undergraduate dynamics and vibrations course for civil engineering students. Incorporating vibrations into the course allows students to see and study "real" civil engineering applications of the course content. This connection of academic principles to real life situations is in…

  7. Relaxation dynamics in quantum dissipative systems: The microscopic effect of intramolecular vibrational energy redistribution

    Energy Technology Data Exchange (ETDEWEB)

    Uranga-Piña, L. [Facultad de Física, Universidad de la Habana, San Lázaro y L, Vedado, 10400 Havana (Cuba); Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany); Tremblay, J. C., E-mail: [Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany)


    We investigate the effect of inter-mode coupling on the vibrational relaxation dynamics of molecules in weak dissipative environments. The simulations are performed within the reduced density matrix formalism in the Markovian regime, assuming a Lindblad form for the system-bath interaction. The prototypical two-dimensional model system representing two CO molecules approaching a Cu(100) surface is adapted from an ab initio potential, while the diatom-diatom vibrational coupling strength is systematically varied. In the weak system-bath coupling limit and at low temperatures, only first order non-adiabatic uni-modal coupling terms contribute to surface-mediated vibrational relaxation. Since dissipative dynamics is non-unitary, the choice of representation will affect the evolution of the reduced density matrix. Two alternative representations for computing the relaxation rates and the associated operators are thus compared: the fully coupled spectral basis, and a factorizable ansatz. The former is well-established and serves as a benchmark for the solution of Liouville-von Neumann equation. In the latter, a contracted grid basis of potential-optimized discrete variable representation is tailored to incorporate most of the inter-mode coupling, while the Lindblad operators are represented as tensor products of one-dimensional operators, for consistency. This procedure results in a marked reduction of the grid size and in a much more advantageous scaling of the computational cost with respect to the increase of the dimensionality of the system. The factorizable method is found to provide an accurate description of the dissipative quantum dynamics of the model system, specifically of the time evolution of the state populations and of the probability density distribution of the molecular wave packet. The influence of intra-molecular vibrational energy redistribution appears to be properly taken into account by the new model on the whole range of coupling strengths. It

  8. Minimization of Surface Roughness and Tool Vibration in CNC Milling Operation

    Directory of Open Access Journals (Sweden)

    Sukhdev S. Bhogal


    Full Text Available Tool vibration and surface roughness are two important parameters which affect the quality of the component and tool life which indirectly affect the component cost. In this paper, the effect of cutting parameters on tool vibration, and surface roughness has been investigated during end milling of EN-31 tool steel. Response surface methodology (RSM has been used to develop mathematical model for predicting surface finish, tool vibration and tool wear with different combinations of cutting parameters. The experimental results show that feed rate is the most dominating parameter affecting surface finish, whereas cutting speed is the major factor effecting tool vibration. The results of mathematical model are in agreement with experimental investigations done to validate the mathematical model.

  9. Surface structure determines dynamic wetting (United States)

    Shiomi, Junichiro; Wang, Jiayu; Do-Quang, Minh; Cannon, James; Yue, Feng; Suzuki, Yuji; Amberg, Gustav


    Dynamic wetting, the spontaneous spreading process after droplet contacts a solid surface, is important in various engineering processes, such as in printing, coating, and lubrication. In the recent years, experiments and numerical simulations have greatly progressed the understanding in the dynamic wetting particularly on ``flat'' substrates. To gain further insight into the governing physics of the dynamic wetting, we perform droplet-wetting experiments on microstructured surfaces, just a few micrometers in size, with complementary numerical simulations, and investigate the dependence of the spreading rate on the microstructure geometries and fluid properties. We reveal that the influence of microstructures can be quantified in terms of a line friction coefficient for the energy dissipation rate at the contact line, and that this can be described in a simple formula in terms of the geometrical parameters of the roughness and the line-friction coefficient of the planar surface. The systematic study is also of practical importance since structures and roughness are omnipresent and their influence on spreading rate would give us additional degrees of freedom to control the dynamic wetting. This work was financially supported in part by, the Japan Society for the Promotion of Science (J.W., J.C., and J.S) and Swedish Governmental Agency for Innovation Systems (M.D.-Q. and G.A.).

  10. Non-contact measurement of facial surface vibration patterns during singing by scanning laser Doppler vibrometer

    Directory of Open Access Journals (Sweden)

    Tatsuya eKitamura


    Full Text Available This paper presents a method of measuring the vibration patterns onfacial surfaces by using a scanning laser Doppler vibrometer(LDV. The surfaces of the face, neck, and body vibrate duringphonation and, according to Titze (2001, these vibrations occur whenaerodynamic energy is efficiently converted into acoustic energy atthe glottis. A vocalist's vibration velocity patterns may thereforeindicate his or her phonatory status or singing skills. LDVs enablelaser-based non-contact measurement of the vibration velocity anddisplacement of a certain point on a vibrating object, and scanningLDVs permit multipoint measurements. The benefits of scanning LDVsoriginate from the facts that they do not affect the vibrations ofmeasured objects and that they can rapidly measure the vibrationpatterns across planes. A case study is presented herein todemonstrate the method of measuring vibration velocity patterns with ascanning LDV. The objective of the experiment was to measure thevibration velocity differences between the modal and falsettoregisters while three professional soprano singers sang sustainedvowels at four pitch frequencies. The results suggest that there is apossibility that pitch frequency are correlated with vibrationvelocity. However, further investigations are necessary to clarify therelationships between vibration velocity patterns and phonation statusand singing skills.

  11. Combining surface sensitive vibrational spectroscopy and fluorescence microscopy to study biological interfaces (United States)

    Zhang, Chi; Jasensky, Joshua; Wu, Jing; Chen, Zhan


    A multimodal system combining surface sensitive sum frequency generation (SFG) vibrational spectroscopy and total-internal reflection fluorescence (TIRF) microscopy for surface and interface study was developed. Interfacial molecular structural information can be detected using SFG spectroscopy while interfacial fluorescence signal can be visualized using TIRF microscopy from the same sample. As a proof of concept experiment, SFG spectra of fluorescent polystyrene (PS) beads with different surface coverage were correlated with TIRF signal observed. Results showed that SFG signals from the ordered surfactant methyl groups were detected from the substrate surface, while signals from PS phenyl groups on the beads were not seen. Additionally, a lipid monolayer labeled using lipid-associated dye was deposited on a silica substrate and studied in different environments. The contact with water of this lipid monolayer caused SFG signal to disappear, indicating a possible lipid molecular disorder and the formation of lipid bilayers or liposomes in water. TIRF was able to visualize the presence of lipid molecules on the substrate, showing that the lipids were not removed from the substrate surface by water. The integration of the two surface sensitive techniques can simultaneously visualize interfacial molecular dynamics and characterize interfacial molecular structures in situ, which is important and is expected to find extensive applications in biological interface related research.

  12. Characterizing the free and surface-coupled vibrations of heated-tip atomic force microscope cantilevers. (United States)

    Killgore, Jason P; Tung, Ryan C; Hurley, Donna C


    Combining heated-tip atomic force microscopy (HT-AFM) with quantitative methods for determining surface mechanical properties, such as contact resonance force microscopy, creates an avenue for nanoscale thermomechanical property characterization. For nanomechanical methods that employ an atomic force microscope cantilever's vibrational modes, it is essential to understand how the vibrations of the U-shaped HT-AFM cantilever differ from those of a more traditional rectangular lever, for which analytical techniques are better developed. Here we show, with a combination of finite element analysis (FEA) and experiments, that the HT-AFM cantilever exhibits many more readily-excited vibrational modes over typical AFM frequencies compared to a rectangular cantilever. The arms of U-shaped HT-AFM cantilevers exhibit two distinct forms of flexural vibrations that differ depending on whether the two arms are vibrating in-phase or out-of-phase with one another. The in-phase vibrations are qualitatively similar to flexural vibrations in rectangular cantilevers and generally show larger sensitivity to surface stiffness changes than the out-of-phase vibrations. Vibration types can be identified from their frequency and by considering vibration amplitudes in the horizontal and vertical channels of the AFM at different laser spot positions on the cantilever. For identifying contact resonance vibrational modes, we also consider the sensitivity of the resonant frequencies to a change in applied force and hence to tip-sample contact stiffness. Finally, we assess how existing analytical models can be used to accurately predict contact stiffness from contact-resonance HT-AFM results. A simple two-parameter Euler-Bernoulli beam model provided good agreement with FEA for in-phase modes up to a contact stiffness 500 times the cantilever spring constant. By providing insight into cantilever vibrations and exploring the potential of current analysis techniques, our results lay the groundwork

  13. Localized surface plasmon resonances in nanostructures to enhance nonlinear vibrational spectroscopies: towards an astonishing molecular sensitivity

    Directory of Open Access Journals (Sweden)

    Dan Lis


    Full Text Available Vibrational transitions contain some of the richest fingerprints of molecules and materials, providing considerable physicochemical information. Vibrational transitions can be characterized by different spectroscopies, and alternatively by several imaging techniques enabling to reach sub-microscopic spatial resolution. In a quest to always push forward the detection limit and to lower the number of needed vibrational oscillators to get a reliable signal or imaging contrast, surface plasmon resonances (SPR are extensively used to increase the local field close to the oscillators. Another approach is based on maximizing the collective response of the excited vibrational oscillators through molecular coherence. Both features are often naturally combined in vibrational nonlinear optical techniques. In this frame, this paper reviews the main achievements of the two most common vibrational nonlinear optical spectroscopies, namely surface-enhanced sum-frequency generation (SE-SFG and surface-enhanced coherent anti-Stokes Raman scattering (SE-CARS. They can be considered as the nonlinear counterpart and/or combination of the linear surface-enhanced infrared absorption (SEIRA and surface-enhanced Raman scattering (SERS techniques, respectively, which are themselves a branching of the conventional IR and spontaneous Raman spectroscopies. Compared to their linear equivalent, those nonlinear vibrational spectroscopies have proved to reach higher sensitivity down to the single molecule level, opening the way to astonishing perspectives for molecular analysis.

  14. Influence of the pavement surface on the vibrations induced by heavy traffic in road bridges

    National Research Council Canada - National Science Library

    Paje, S.E; Vázquez, V.F; Camara, A; Ruiz-Teran, A.M


    The irregularity of the pavement surface governs the traffic-induced vibrations in road bridges, but it is either ignored or simulated by means of ideal pavements that differ significantly from real cases...

  15. Ab initio potential energy surface and vibration-rotation energy levels of sulfur dioxide. (United States)

    Koput, Jacek


    An accurate potential energy surface of sulfur dioxide, SO2 , in its ground electronic state X∼ 1A1 has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up to septuple-zeta quality. The results obtained with the conventional and explicitly correlated coupled-cluster methods are compared. The role of the core-electron correlation, higher-order valence-electron correlation, scalar relativistic, and adiabatic effects in determining the structure and dynamics of the SO2 molecule is discussed. The vibration-rotation energy levels of the 32 SO2 and 34 SO2 isotopologues were predicted using a variational approach. It was shown that the inclusion of the aforementioned effects was mandatory to attain the "spectroscopic" accuracy. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  16. Investigation of sandwich material surface created by abrasive water jet (AWJ via vibration emission

    Directory of Open Access Journals (Sweden)

    P. Hreha


    Full Text Available The paper presents research a of abrasive waterjet cutting of heterogeneous “sandwich“ material with different Young modulus of elasticity of the cutted surface geometry by means of vibration emission. In order to confirm hypothetical assumptions about direct relation between vibration emission and surface quality an experiment in heterogeneous material consisting of stainless steel (DIN 1.4006 / AISI 410 and alloy AlCuMg2 has been provided.

  17. Evaluation of selected sidewalk pavement surfaces for vibration experienced by users of manual and powered wheelchairs. (United States)

    Cooper, Rory A; Wolf, Erik; Fitzgerald, Shirley G; Kellerher, Annmarie; Ammer, William; Boninger, Michael L; Cooper, Rosemarie


    Obstacles such as bumps, curb descents, and uneven driving surfaces cause vibrations that affect the wheelchair, and in turn, the wheelchair user. Chronic exposure can cause low-back pain, disk degeneration, and other harmful effects. Little research has been conducted to assess the vibrations experienced by wheelchair users. The purpose of this study was to conduct an evaluation of the vibration exposure during electric-powered wheelchair driving and mechanical energy requirements for manual wheelchair propulsion over selected sidewalk surfaces. The goal was to determine the criteria for a wheelchair-pedestrian access route that does not require excessive propulsive work or expose wheelchair users to potentially harmful vibrations. Ten unimpaired individuals participated in this study. Six sidewalk surfaces were tested. Measured variables included power of the acceleration per octave, mechanical work to propel over surfaces, peak acceleration, and frequency at which peak acceleration occurs. For both the manual and electric-powered wheelchair, at 1 m/s, significant differences were found in peak accelerations between the seat and footrest (P < 0.0001) and between the sidewalk surfaces (P = 0.004). The greatest risk for injury caused by shock and vibration exposure occurs at frequencies near the natural frequency of seated humans (4-15 Hz). The values for work required to propel over the surfaces tested were not statistically significantly different. Besides appearance and construction, the only distinguishing characteristic was surface roughness caused by the joints. When treating the poured concrete sidewalk as the standard, surfaces 2, 3, 5, and 6 compared most favorably in terms of vibration exposure, whereas surface 4 produced mixed results. Surfaces 2, 3, 5, and 6 yielded results that were similar to the poured concrete sidewalk and could be considered acceptable for wheelchair users. In conclusion, surfaces other than the traditional poured concrete can be

  18. Wind-excited vibrations - Solution by passive dynamic vibration absorbers of different types

    Czech Academy of Sciences Publication Activity Database

    Fischer, Ondřej


    Roč. 95, 9-11 (2007), s. 1028-1039 ISSN 0167-6105. [EACWE 4. Praha, 11.07.2005-15.07.2005] R&D Projects: GA AV ČR(CZ) IAA200710505; GA AV ČR(CZ) IAA2071401; GA ČR(CZ) GA103/06/0099 Institutional research plan: CEZ:AV0Z20710524 Keywords : wind-excited vibrations * slender structures * vibration absorption Subject RIV: JM - Building Engineering Impact factor: 0.959, year: 2007

  19. Development of a finite dynamic element for free vibration analysis of two-dimensional structures (United States)

    Gupta, K. K.


    The paper develops an efficient free-vibration analysis procedure of two-dimensional structures. This is achieved by employing a discretization technique based on a recently developed concept of finite dynamic elements, involving higher order dynamic correction terms in the associated stiffness and inertia matrices. A plane rectangular dynamic element is developed in detail. Numerical solution results of free-vibration analysis presented herein clearly indicate that these dynamic elements combined with a suitable quadratic matrix eigenproblem solution technique effect a most economical and efficient solution for such an analysis when compared with the usual finite element method.

  20. Ultrafast Dynamics of Vibration-Cavity Polariton Modes (United States)

    Owrutsky, Jeff; Dunkelberger, Adam; Fears, Kenan; Simpkins, Blake; Spann, Bryan

    Vibrational modes of polymers, liquids, and solvated compounds can couple to Fabry-Perot optical cavity modes, creating vibration-cavity polariton modes whose energy tunes with the cavity length and incidence angle. Here we report the pump-probe infrared spectroscopy of vibration-cavity polaritons in cavity-coupled W(CO)6. At very early times, we observe quantum beating between the two polariton states find an anomalously low degree of excitation. After the quantum beating, we directly observe spectroscopic signatures of excited-state absorption from both polariton modes and uncoupled reservoir modes. An analytical expression for cavity transmission reproduces these signatures. The upper polariton mode relaxes ten times more quickly than the uncoupled vibrational mode and the polariton lifetime depends on the angle of incidence of the infrared pulses. Coupling to an optical cavity gives a means of control of the lifetime of vibration-cavity polaritons and could have important implications for chemical reactivity in vibrationally excited molecules.

  1. Optimization of Surface Finish in Turning Operation by Considering the Machine Tool Vibration using Taguchi Method

    Directory of Open Access Journals (Sweden)

    Muhammad Munawar


    Full Text Available Optimization of surface roughness has been one of the primary objectives in most of the machining operations. Poor control on the desired surface roughness generates non conforming parts and results into increase in cost and loss of productivity due to rework or scrap. Surface roughness value is a result of several process variables among which machine tool condition is one of the significant variables. In this study, experimentation was carried out to investigate the effect of machine tool condition on surface roughness. Variable used to represent machine tool\\'s condition was vibration amplitude. Input parameters used, besides vibration amplitude, were feed rate and insert nose radius. Cutting speed and depth of cut were kept constant. Based on Taguchi orthogonal array, a series of experimentation was designed and performed on AISI 1040 carbon steel bar at default and induced machine tool\\'s vibration amplitudes. ANOVA (Analysis of Variance, revealed that vibration amplitude and feed rate had moderate effect on the surface roughness and insert nose radius had the highest significant effect on the surface roughness. It was also found that a machine tool with low vibration amplitude produced better surface roughness. Insert with larger nose radius produced better surface roughness at low feed rate.

  2. Including surface ligand effects in continuum elastic models of nanocrystal vibrations (United States)

    Lee, Elizabeth M. Y.; Mork, A. Jolene; Willard, Adam P.; Tisdale, William A.


    The measured low frequency vibrational energies of some quantum dots (QDs) deviate from the predictions of traditional elastic continuum models. Recent experiments have revealed that these deviations can be tuned by changing the ligands that passivate the QD surface. This observation has led to speculation that these deviations are due to a mass-loading effect of the surface ligands. In this article, we address this speculation by formulating a continuum elastic theory that includes the dynamical loading by elastic surface ligands. We demonstrate that this model is capable of accurately reproducing the l = 0 phonon energy across a variety of different QD samples, including cores with different ligand identities and epitaxially grown CdSe/CdS core/shell heterostructures. We highlight that our model performs well even in the small QD regime, where traditional elastic continuum models are especially prone to failure. Furthermore, we show that our model combined with Raman measurements can be used to infer the elastic properties of surface bound ligands, such as sound velocities and elastic moduli, that are otherwise challenging to measure.

  3. Dynamical Modeling of Surface Tension (United States)

    Brackbill, Jeremiah U.; Kothe, Douglas B.


    In a recent review it is said that free-surface flows 'represent some of the difficult remaining challenges in computational fluid dynamics'. There has been progress with the development of new approaches to treating interfaces, such as the level-set method and the improvement of older methods such as the VOF method. A common theme of many of the new developments has been the regularization of discontinuities at the interface. One example of this approach is the continuum surface force (CSF) formulation for surface tension, which replaces the surface stress given by Laplace's equation by an equivalent volume force. Here, we describe how CSF formulation might be made more useful. Specifically, we consider a derivation of the CSF equations from a minimization of surface energy as outlined by Jacqmin (1996). This reformulation suggests that if one eliminates the computation of curvature in terms of a unit normal vector, parasitic currents may be eliminated. For this reformulation to work, it is necessary that transition region thickness be controlled. Various means for this, in addition to the one discussed by Jacqmin (1996), are discussed.

  4. Alternative methods for computing sound radiation from vibrating surfaces (United States)

    Bernhard, R. J.; Gardner, B. K.; Smith, D. C.


    The merits of various numerical and experimental methods for computing sound fields radiated from vibrating structures are examined. The finite difference method, the finite element method, direct boundary element method, indirect boundary element near-field acoustic holography, two-microphone methods, and spatial transformation of sound fields are considered. The proper utilization of the methods is discussed.

  5. Damage to surface structures due to blast vibration

    Energy Technology Data Exchange (ETDEWEB)

    P.K. Singh; M.P. Roya [Central Institute of Mining and Fuel Research, Dhanbad (India). Blasting Research Group


    This paper describes effect of blast produced ground vibration on damage potential to residential structures to determine safe levels of ground vibration for the residential structures and other buildings in mining areas. Impacts of 341 blasts detonated at two mines were monitored at the test structures and 1871 blast vibrations signatures were recorded on or near the test structures. Cosmetic cracks in a native brick-mud-cement house were detected at peak particle velocities (PPV) between 51.6 and 56.3 mm/s. The reinforced concrete and cement mortar (RCC) structure experienced cosmetic cracks at PPVs of 68.6-71.3 mm/s at the first floor, whereas at second floor it was detected at PPV levels of 71.2-72.2 mm/s. Minor damage in brick-mud-cement house was recorded at PPV levels of 81.0-89.7 mm/s. The RCC structure at first and second floors experienced minor damage at PPV levels of 104 and 98.3-118 mm/s, respectively. The brick-mud-cement house experienced major damage at PPV level of 99.6-113.0 mm/s, while major damage was recorded in RCC structure on first floor at PPV of 122 mm/s, the second floor at PPV levels of 128.9-161 mm/s. Recommended threshold limits of vibrations for the different type of structures is based on these measurements and observations.

  6. Vibrational Surface Electron-Energy-Loss Spectroscopy Probes Confined Surface-Phonon Modes

    Directory of Open Access Journals (Sweden)

    Hugo Lourenço-Martins


    Full Text Available Recently, two reports [Krivanek et al. Nature (London 514, 209 (2014NATUAS0028-083610.1038/nature13870, Lagos et al. Nature (London 543, 529 (2017NATUAS0028-083610.1038/nature21699] have demonstrated the amazing possibility to probe vibrational excitations from nanoparticles with a spatial resolution much smaller than the corresponding free-space phonon wavelength using electron-energy-loss spectroscopy (EELS. While Lagos et al. evidenced a strong spatial and spectral modulation of the EELS signal over a nanoparticle, Krivanek et al. did not. Here, we show that discrepancies among different EELS experiments as well as their relation to optical near- and far-field optical experiments [Dai et al. Science 343, 1125 (2014SCIEAS0036-807510.1126/science.1246833] can be understood by introducing the concept of confined bright and dark surface phonon modes, whose density of states is probed by EELS. Such a concise formalism is the vibrational counterpart of the broadly used formalism for localized surface plasmons [Ouyang and Isaacson Philos. Mag. B 60, 481 (1989PMABDJ1364-281210.1080/13642818908205921, García de Abajo and Aizpurua Phys. Rev. B 56, 15873 (1997PRBMDO0163-182910.1103/PhysRevB.56.15873, García de Abajo and Kociak Phys. Rev. Lett. 100, 106804 (2008PRLTAO0031-900710.1103/PhysRevLett.100.106804, Boudarham and Kociak Phys. Rev. B 85, 245447 (2012PRBMDO1098-012110.1103/PhysRevB.85.245447]; it makes it straightforward to predict or interpret phenomena already known for localized surface plasmons such as environment-related energy shifts or the possibility of 3D mapping of the related surface charge densities [Collins et al. ACS Photonics 2, 1628 (2015APCHD52330-402210.1021/acsphotonics.5b00421].

  7. Dynamics of metal oxides surfaces and the connection to reactivity (United States)

    Baudin, Micael Bo


    Many interesting chemical and physical phenomena which take place on surfaces of metal oxides rely on the material's ability to repeatedly alter the electronic surface structure. For most metal oxides this functionality is connected to the degree of non- stoichiometry and the presence of structural defects. In many catalytic applications, for example, the metal oxide surfaces display optimal performance at rather high temperatures, and it is therefore essential to include thermal distortions in any investigation of the mechanisms behind the functionality. It can be expected that dynamical changes in the surface structure will drastically alter the electronic structure, and thereby also the catalytic characteristics of the surface. For metal oxide surfaces, experimental as well as theoretical data on surface dynamics (at non-zero temperatures) are virtually non-existent. The very few MD simulation studies that exist in the literature have exclusively dealt with the effect of temperature on stability, structure and ordering. This thesis describes molecular dynamics simulations and subsequent quantum-chemical calculations of metal oxide surfaces, and how the surface properties vary with temperature, crystal face and depth from the surface for three structurally different materials. The surfaces studied are the low-index faces of MgO, α-Al 2O3(0001), undoped and doped low-index CeO2 surfaces, and the α- Al2O3(0001⊥,010 ∥)/CeO2(0111⊥,011∥) interface. The emphasis lies on dynamic quantities, and the ionic motion is analysed in terms of mean-square displacements, ion migrations, instantaneous ionic displacements, as well as vibrational densities-of- states. Other properties discussed include surface energies, interplanar relaxations, and pair distribution functions. The thesis also discusses the implication of short-time atomic-level dynamical changes on reactivity.

  8. Nonlinear Dynamical Analysis on Four Semi-Active Dynamic Vibration Absorbers with Time Delay

    Directory of Open Access Journals (Sweden)

    Yongjun Shen


    Full Text Available In this paper four semi-active dynamic vibration absorbers (DVAs are analytically studied, where the time delay induced by measurement and execution in control procedure is included in the system. The first-order approximate analytical solutions of the four semi-active DVAs are established by the averaging method, based on the illustrated phase difference of the motion parameters. The comparisons between the analytical and the numerical solutions are carried out, which verify the correctness and satisfactory precision of the approximate analytical solutions. Then the effects of the time delay on the dynamical responses are analyzed, and it is found that the stability conditions for the steady-state responses of the primary systems are all periodic functions of time delay, with the same period as the excitation one. At last the effects of time delay on control performance are discussed.

  9. Time-series analysis of vibrational nuclear wave packet dynamics (United States)

    Thumm, Uwe; Niederhausen, Thomas; Feuerstein, Bernold


    We discuss the extent to which measured time-dependent fragment kinetic energy release (KER) spectra and calculated nuclear probability densities can reveal 1) the transition frequencies between stationary vibrational states, 2) the nodal structure of stationary vibrational states, 3) the ground-state adiabatic electronic potential curve of the molecular ion, and 4) the progression of decoherence induced by random interactions with the environment. We illustrate our discussion with numerical simulations for the time-dependent nuclear motion of vibrational wave packets in the D2^+ molecular ion caused by the ionization of its neutral D2 parent molecule with an intense pump laser pulse. Based on a harmonic time-series analysis, we suggest a general scheme for the full reconstruction, up to an overall phase factor, of the initial wave packets based on measured KER spectra, cf., Phys. Rev. A 77, 063401 (2008).

  10. Localised Muscle Tissue Oxygenation During Dynamic Exercise With Whole Body Vibration (United States)

    Robbins, Daniel; Elwell, Clare; Jimenez, Alfonso; Goss-Sampson, Mark


    Despite increasing use of whole body vibration during exercise an understanding of the exact role of vibration and the supporting physiological mechanisms is still limited. An important aspect of exercise analysis is the utilisation of oxygen, however, there have been limited studies considering tissue oxygenation parameters, particularly during dynamic whole body vibration (WBV) exercise. The aim of this study was to determine the effect of adding WBV during heel raise exercises and assessing changes in tissue oxygenation parameters of the lateral gastrocnemius using Near Infra Red Spectroscopy (NIRS). Twenty healthy subjects completed ten alternating sets of 15 heel raises (vibration vs. no vibration). Synchronous oxygenation and motion data were captured prior to exercise to determine baseline levels, for the duration of the exercise and 20 sec post exercise for the recovery period. Both vibration and no vibration conditions elicited a characteristic increase in deoxyhaemoglobin and decreases in oxyhaemoglobin, total haemoglobin, tissue oxygenation index and normalised tissue haemoglobin index which are indicative of local tissue hypoxia. However, the addition of vibration elicited significantly lower (p < 0. 001) depletions in oxyhaemoglobin, total haemoglobin, normalised tissue haemoglobin index but no significant differences in deoxyhaemoglobin. These findings suggest that addition of vibration to exercise does not increase the cost of the exercise for the lateral gastrocnemius muscle, but does decrease the reduction in local muscle oxygenation parameters, potentially resulting from increased blood flow to the calf or a vasospastic response in the feet. However, further studies are needed to establish the mechanisms underlying these findings. Key pointsWhole body vibration affects tissue oxygenation of the lateral gastrocnemius.The underlying mechanism could be either increased blood flow or a vasospastic response in the feet.The local metabolic cost of heel

  11. The Study of Dynamical Potentials of Highly Excited Vibrational States of HOBr

    Directory of Open Access Journals (Sweden)

    Chao Fang


    Full Text Available The vibrational nonlinear dynamics of HOBr in the bending and O–Br stretching coordinates with anharmonicity and Fermi 2:1 coupling are studied with dynamical potentials in this article. The result shows that the H–O stretching vibration mode has significantly different effects on the coupling between the O–Br stretching mode and the H–O–Br bending mode under different Polyad numbers. The dynamical potentials and the corresponding phase space trajectories are obtained when the Polyad number is 27, for instance, and the fixed points in the dynamical potentials of HOBr are shown to govern the various quantal environments in which the vibrational states lie. Furthermore, it is also found that the quantal environments could be identified by the numerical values of action integrals, which is consistent with former research.

  12. Influence of Quality of Rolling Surfaces of Roller Bearings on Their Vibrational Behaviour

    Directory of Open Access Journals (Sweden)

    Jevgenij Kurec


    Full Text Available The paper investigates vibrational behaviour of widely used rollerbearings No. NU207 which have different roughness of rollingsurfaces. Fatigue damage is one of the main factors that limitthe life of bearings of such type. The aims of present work wereto establish dependence of roughness parameter Ra of rollingsurfaces of bearings on their vibration velocity and investigatevibrational behaviour of roller bearings with different roughnessof rolling surfaces.

  13. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects. (United States)

    Sumner, Isaiah; Iyengar, Srinivasan S


    We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

  14. Analysis of a Mechanical System’s Dynamic Proper-ties by Vibrations Measurements

    Directory of Open Access Journals (Sweden)

    Radu Panaitescu-Liess


    Full Text Available This paper aims to present some theoretical notions about the solution of the reverse problem in the dynamic response study of a mechanical system. Thus, by measuring vibration, some dynamic properties of the mechanical system considered can be determined.

  15. Enroute to investigating protein dynamics under selective vibrational excitation at the THz FEL FELBE (United States)

    Bauer, C.; Gensch, M.; Heberle, J.


    We aim at investigating proteins under irradiation with intense THz radiation tuned into resonance to specific vibrational modes. This approach is much in analogy to recent experiments that showed selective vibrational control in Complex materials [1, 2, 3]. To achieve the necessary sensitivity for protein dynamics we combine a novel time-resolved IR difference spectroscopic setup with uniquely intense, tuneable narrow bandwidth THz radiation (1.2 - 75 THz) of the free electron laser FELBE.

  16. Microcanonical unimolecular rate theory at surfaces. II. Vibrational state resolved dissociative chemisorption of methane on Ni(100). (United States)

    Abbott, H L; Bukoski, A; Harrison, I


    A three-parameter microcanonical theory of gas-surface reactivity is used to investigate the dissociative chemisorption of methane impinging on a Ni(100) surface. Assuming an apparent threshold energy for dissociative chemisorption of E(0)=65 kJ/mol, contributions to the dissociative sticking coefficient from individual methane vibrational states are calculated: (i) as a function of molecular translational energy to model nonequilibrium molecular beam experiments and (ii) as a function of temperature to model thermal equilibrium mbar pressure bulb experiments. Under fairly typical molecular beam conditions (e.g., E(t)>/=25 kJ mol(-1), T(s)>/=475 K, T(n)state dominates the overall sticking. In contrast, under thermal equilibrium conditions at temperatures T>/=100 K the dissociative sticking is dominated by methane in vibrationally excited states, particularly those involving excitation of the nu(4) bending mode. Fractional energy uptakes f(j) defined as the fraction of the mean energy of the reacting gas-surface collision complexes that derives from specific degrees of freedom of the reactants (i.e., molecular translation, rotation, vibration, and surface) are calculated for thermal dissociative chemisorption. At 500 K, the fractional energy uptakes are calculated to be f(t)=14%, f(r)=21%, f(v)=40%, and f(s)=25%. Over the temperature range from 500 K to 1500 K relevant to thermal catalysis, the incident gas-phase molecules supply the preponderance of energy used to surmount the barrier to dissociative chemisorption, f(g)=f(t)+f(r)+f(v) approximately 75%, with the highest energy uptake always coming from the molecular vibrational degrees of freedom. The predictions of the statistical, mode-nonspecific microcanonical theory are compared to those of other dynamical theories and to recent experimental data. (c) 2004 American Institute of Physics


    Directory of Open Access Journals (Sweden)

    H. Vershina


    Full Text Available The paper presents investigations of processes pertaining to surface charge accumulation and running of fluoropolymer-4 products using vibrating capacitor method. Modification of a measurement technique allowing to register distribution of dielectric surface potential without disturbance of the surface charged state has been described in the paper. The paper contains graphics of spatial distribution of surface potential of fluoropolymer-4 products after various treatments. The paper reveals that thermal treatment (tempering reduces static characteristics of fluoropolymer-4.

  18. Coupling system dynamics and contact behaviour: Modelling bearings subjected to environmental induced vibrations and ‘false brinelling’ degradation (United States)

    Massi, Francesco; Rocchi, J.; Culla, A.; Berthier, Y.


    During the last decades the increase in power of mechanical systems and the demand for increasing service life leads mechanical components of a system to work in extreme conditions. Moreover, actual mechanical systems include surfaces in sliding contact that are subjected to wear if exposed to high vibration. In fact, the vibration of components in contact results in large oscillations of the local contact stresses, due to the local deformation of the components at the contact interfaces. To approach correctly tribological problems, the coupling between the scale of the mechanism (system dynamics) and the scale of the contact needs to be accounted for. This paper presents an analysis concerning the influence of the vibrations induced by aircraft engines on the contact stresses of rolling bearings of the bleed system valves. To study the wear, resulting from false brinelling at the contact surfaces between balls and races of the bearings, it is then necessary to determine the forces due to the system vibrations and acting at the bearing connections with the structure. In order to perform a numerical transient analysis of the system dynamics a nonlinear simplified model of the valve (mechanism scale) is developed. The model is validated by comparing the numerical results with experimental tests. The time behaviour of the global forces on the bearings, and the respective displacements between the contact surfaces, are then used as inputs for a finite element model of the bearings (contact scale). The model is used to calculate and analyze the behaviour in time of the local contact constraints between race and balls. This analysis, developed in the framework of a European project, is an example of the proposed general approach to contact problems, by coupling the analysis of the mechanism and contact scales.

  19. Final Report: Vibrational Dynamics in Photoinduced Electron Transfer

    Energy Technology Data Exchange (ETDEWEB)

    Kenneth G. Spears


    The objective of this grant was to understand how molecular vibrational states (geometry distortions) are involved in photoinduced electron transfer rates of molecules. This subject is an important component of understanding how molecular absorbers of light convert that energy into charge separation. This is important because the absorption usually excites molecular vibrations in a new electronic state prior to electron transfer to other molecules or semiconductor nanoparticles, as in some types of solar cells. The speeds of charge separation and charge recombination are key parameters that require experiments such as those in this work to test the rules governing electron transfer rates. Major progress was made on this goal. Some of the molecular structures selected for developing experimental data were bimolecular charge transfer complexes that contained metals of cobalt or vanadium. The experiments used the absorption of an ultrafast pulse of light to directly separate charges onto the two different molecular parts of the complex. The charge recombination then proceeds naturally, and one goal was to measure the speed of this recombination for different types of molecular vibrations. We used picosecond and femtosecond duration pulses with tunable colors at infrared wavelengths to directly observe vibrational states and their different rates of charge recombination (also called electron transfer). We discovered that different contact geometries in the complexes had very different electron transfer rates, and that one geometry had a significant dependence on the amount of vibration in the complex. This is the first and only measurement of such rates, and it allowed us to confirm our interpretation with a number of molecular models and test the sensitivity of electron transfer to vibrational states. This led us to develop a general theory, where we point out how molecular distortions can change the electron transfer rates to be much faster than prior theories

  20. Study of surface modes on a vibrating electrowetting liquid lens

    NARCIS (Netherlands)

    Strauch, M.; Shao, Y.; Bociort, F.; Urbach, Paul


    The increased usage of liquid lenses motivates us to investigate surface waves on the liquid's surface. During fast focal switching, the surface waves decrease the imaging quality. We propose a model that describes the surface modes appearing on a liquid lens and predicts the resonance

  1. Research on dynamic creep strain and settlement prediction under the subway vibration loading. (United States)

    Luo, Junhui; Miao, Linchang


    This research aims to explore the dynamic characteristics and settlement prediction of soft soil. Accordingly, the dynamic shear modulus formula considering the vibration frequency was utilized and the dynamic triaxial test conducted to verify the validity of the formula. Subsequently, the formula was applied to the dynamic creep strain function, with the factors influencing the improved dynamic creep strain curve of soft soil being analyzed. Meanwhile, the variation law of dynamic stress with sampling depth was obtained through the finite element simulation of subway foundation. Furthermore, the improved dynamic creep strain curve of soil layer was determined based on the dynamic stress. Thereafter, it could to estimate the long-term settlement under subway vibration loading by norms. The results revealed that the dynamic shear modulus formula is straightforward and practical in terms of its application to the vibration frequency. The values predicted using the improved dynamic creep strain formula closed to the experimental values, whilst the estimating settlement closed to the measured values obtained in the field test.

  2. Study of surface modes on a vibrating electrowetting liquid lens (United States)

    Strauch, Matthias; Shao, Yifeng; Bociort, Florian; Urbach, H. Paul


    The increased usage of liquid lenses motivates us to investigate surface waves on the liquid's surface. During fast focal switching, the surface waves decrease the imaging quality. We propose a model that describes the surface modes appearing on a liquid lens and predicts the resonance frequencies. The effects of those surface modes on a laser beam are simulated using Fresnel propagation, and the model is verified experimentally.

  3. Surface energy effect on free vibration of nano-sized piezoelectric double-shell structures (United States)

    Fang, Xue-Qian; Zhu, Chang-Song; Liu, Jin-Xi; Liu, Xiang-Lin


    Combining Goldenveizer-Novozhilov shell theory, thin plate theory and electro-elastic surface theory, the size-dependent vibration of nano-sized piezoelectric double-shell structures under simply supported boundary condition is presented, and the surface energy effect on the natural frequencies is discussed. The displacement components of the cylindrical nano-shells and annular nano-plates are expanded as the superposition of standard Fourier series based on Hamilton's principle. The total stresses with consideration of surface energy effect are derived, and the total energy function is obtained by using Rayleigh-Ritz energy method. The free vibration equation is solved, and the natural frequency is analyzed. In numerical examples, it is found that the surface elastic constant, piezoelectric constant and surface residual stress show different effects on the natural frequencies. The effect of surface piezoelectric constant is the maximum. The effect of dimensions of the double-shell under different surface material properties is also examined.

  4. The relationship study between texture vibrating plate dynamic wettability and elastic wave scattering (United States)

    Xu, Jing; Li, Bin; Zhou, Chuanping; Xiao, Jing; Ni, Jing


    An experimental investigation of wetting behavior of liquid droplet on texture vibrating substrate and the theoretical calculations of elastic wave scattering with two holes which based on the elastodynamics, employing complex functions are investigated to study the relationship between texture vibrating plate dynamic wettability and elastic wave scattering. Experimental results show the dynamic behavior of droplet was unstable. In 0 to π/2 cycle, droplet appeared the waveform with front steep and rear gentle along the flow direction. In π/2 to π cycle, droplet appeared slightly periodic oscillation and accompanied by a certain ripple. Based on the dynamic wetting phenomenon in a single cycle, the influence of elastic wave scattering on wetting property are analyzed. Analysis has shown that the stress concentration is caused by complex elastic wave scattering. The more concentrated the stress, the more concentrated the elastic wave energy. Compared with the single hole, the variations of dynamic stress concentration factors for two holes are complex due to the influence of interaction between two holes. Droplet emerge movement is response to the local vibration. The vibration spread in elastic plate at a time of strain, this elastic force cause droplet displacement and vibration, and accompanied with energy transfer.

  5. Reduced Near-Resonant Vibrational Coupling at the Surfaces of Liquid Water and Ice. (United States)

    Smit, Wilbert J; Versluis, Jan; Backus, Ellen H G; Bonn, Mischa; Bakker, Huib J


    We study the resonant interaction of the OH stretch vibrations of water molecules at the surfaces of liquid water and ice using heterodyne-detected sum-frequency generation (HD-SFG) spectroscopy. By studying different isotopic mixtures of H 2 O and D 2 O, we vary the strength of the interaction, and we monitor the resulting effect on the HD-SFG spectrum of the OH stretch vibrations. We observe that the near-resonant coupling effects are weaker at the surface than in the bulk, both for water and ice, indicating that for both phases of water the OH vibrations are less strongly delocalized at the surface than in the bulk.

  6. Vibrational and vibronic coherences in the dynamics of the FMO complex

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiaomeng; Kühn, Oliver, E-mail:


    The coupled exciton–vibrational dynamics of a seven site Frenkel exciton model of the Fenna–Matthews–Olson (FMO) complex is investigated using a Quantum Master Equation approach. Thereby, one vibrational mode per monomer is treated explicitly as being part of the relevant system. Emphasis is put on the comparison of this model with that of a purely excitonic relevant system. Further, the effects of two different approximations to the exciton–vibrational basis are investigated, namely the one- and two-particle description. Analysis of the vibronic and vibrational density matrix in the site basis points to the importance of on- and inter-site coherences for the exciton transfer. Here, one- and two-particle approximations give rise to qualitatively different results.

  7. Dynamic Properties of the Painter Street Overpass at Different Levels of Vibration

    DEFF Research Database (Denmark)

    Ventura, C. E.; Brincker, Rune; Andersen, P.


    This paper describes the results from a series of ambient vibration studies conducted on the Painter Street Overpass in Rio Dell, California. Painter Street is a two-span, skewed reinforced concrete bridge with two single piers near the middle and monolithic abutments, typical of bridge overpasses...... in California. Strong motion instruments were installed on the bridge in 1977, and since then it has recorded the motions from more than ten significant earthquakes. Because of the valuable amount of strong motion data available, the aim of the ambient vibration tests was to determine the dynamic...... characteristics of the bridge at low levels of vibration and to compare these with those measured during the strong motion events. In this paper, a description of the recorded strong motion events is presented first, then the ambient vibration tests are described and the results are compared with those obtained...

  8. Relaxation dynamics and coherent energy exchange in coupled vibration-cavity polaritons (Conference Presentation) (United States)

    Simpkins, Blake S.; Fears, Kenan P.; Dressick, Walter J.; Dunkelberger, Adam D.; Spann, Bryan T.; Owrutsky, Jeffrey C.


    Coherent coupling between an optical transition and confined optical mode have been investigated for electronic-state transitions, however, only very recently have vibrational transitions been considered. Here, we demonstrate both static and dynamic results for vibrational bands strongly coupled to optical cavities. We experimentally and numerically describe strong coupling between a Fabry-Pérot cavity and carbonyl stretch ( 1730 cm 1) in poly-methylmethacrylate and provide evidence that the mixed-states are immune to inhomogeneous broadening. We investigate strong and weak coupling regimes through examination of cavities loaded with varying concentrations of a urethane monomer. Rabi splittings are in excellent agreement with an analytical description using no fitting parameters. Ultrafast pump-probe measurements reveal transient absorption signals over a frequency range well-separated from the vibrational band, as well as drastically modified relaxation rates. We speculate these modified kinetics are a consequence of the energy proximity between the vibration-cavity polariton modes and excited state transitions and that polaritons offer an alternative relaxation path for vibrational excitations. Varying the polariton energies by angle-tuning yields transient results consistent with this hypothesis. Furthermore, Rabi oscillations, or quantum beats, are observed at early times and we see evidence that these coherent vibration-cavity polariton excitations impact excited state population through cavity losses. Together, these results indicate that cavity coupling may be used to influence both excitation and relaxation rates of vibrations. Opening the field of polaritonic coupling to vibrational species promises to be a rich arena amenable to a wide variety of infrared-active bonds that can be studied in steady state and dynamically.

  9. Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers (United States)

    Osti, Naresh C.; Naguib, Michael; Ganeshan, Karthik; Shin, Yun K.; Ostadhossein, Alireza; van Duin, Adri C. T.; Cheng, Yongqiang; Daemen, Luke L.; Gogotsi, Yury; Mamontov, Eugene; Kolesnikov, Alexander I.


    Two-dimensional (2D) carbides and nitrides of early transition metals (MXenes) combine high conductivity with hydrophilic surfaces, which make them promising for energy storage, electrocatalysis, and water desalination. The effects of intercalated metal ions on the vibrational states of water confined in Ti3C2Tx MXenes have been explored using inelastic neutron scattering (INS) and molecular-dynamics simulations to better understand the mechanisms that control MXenes' behavior in aqueous electrolytes, water purification, and other important applications. We observe an INS signal from water in all samples, pristine and with lithium, sodium, or potassium ions intercalated between the 2D Ti3C2Tx layers. However, only a small amount of water is found to reside in Ti3C2Tx intercalated with metal ions. Water in pristine Ti3C2Tx is more disordered, with bulklike characteristics, in contrast to intercalated Ti3C2Tx , where water is more ordered, irrespective of the metal ions used for intercalation. The ordering of the confined water increases with the ion size. This finding is further confirmed from molecular-dynamics simulation, which showed an increase in interference of water molecules with increasing ion size resulting in a concomitant decrease in water mobility, therefore providing guidance to tailor MXene properties for energy and environmental applications.

  10. Dynamically Tuned Blade Pitch Links for Vibration Reduction (United States)

    Milgram, Judah; Chopra, Inderjit; Kottapalli, Sesi


    A passive vibration reduction device in which the conventional main rotor blade pitch link is replaced by a spring/damper element is investigated using a comprehensive rotorcraft analysis code. A case study is conducted for a modern articulated helicopter main rotor. Correlation of vibratory pitch link loads with wind tunnel test data is satisfactory for lower harmonics. Inclusion of unsteady aerodynamics had little effect on the correlation. In the absence of pushrod damping, reduction in pushrod stiffness from the baseline value had an adverse effect on vibratory hub loads in forward flight. However, pushrod damping in combination with reduced pushrod stiffness resulted in modest improvements in fixed and rotating system hub loads.

  11. Synthesis, structure and Hirshfeld surface analysis, vibrational and ...

    Indian Academy of Sciences (India)

    -dimensional architecture. Hirshfeld surface analysis for visually analysing intermolecular interactions in crystal structures employing molecular surfacecontours and 2D fingerprint plots has been used to scrutinize molecular shapes.

  12. Vibrational Inelastic Electron Tunneling Spectroscopy of Single Acetylene Molecules Adsorbed on Copper (100) Surface


    Jiang, Chi-Lun


    With a 600mk homebuilt UHV STM system, we studied molecular vibration at the solid surface with inelastic electron tunneling spectroscopy (IETS) of Acetylene single molecules adsorbed on Cu(100) surface. The identification of vibrational IETS features with normalized conductance change (Δσ/σ) as low as 0.24% in dI2/d2V spectra was demonstrated. Five vibrational modes with energy level at 117.70meV (Δσ/σ =0.42%), 84.07meV (Δσ/σ =0.24%), 58.46meV (Δσ/σ =1.18%), 34.80meV (Δσ/σ =0.65% ) and 22.1...

  13. Fractal Theory and Contact Dynamics Modeling Vibration Characteristics of Damping Blade

    Directory of Open Access Journals (Sweden)

    Ruishan Yuan


    Full Text Available The contact surface structure of dry friction damper is complicate, irregular, and self-similar. In this paper, contact surface structure is described with the fractal theory and damping blade is simplified as 2-DOF cantilever beam model with lumped masses. By changing the position of the damper, lacing and shroud structure are separately simulated to study vibration absorption effect of damping blade. The results show that both shroud structure and lacing could not only dissipate energy but also change stiffness of blade. Under the same condition of normal pressure and contact surface, the damping effect of lacing is stronger than that of shroud structure. Meanwhile, the effect on changing blade stiffness of shroud structure is stronger than that of lacing. This paper proposed that there is at least one position of the blade, at which the damper dissipates the most vibration energy during a vibration cycle.

  14. A Stepwise Optimal Design of a Dynamic Vibration Absorber with Tunable Resonant Frequency

    Directory of Open Access Journals (Sweden)

    Jiejian DI


    Full Text Available A new kind of dynamic vibration absorber (DVA with tunable resonant frequency is presented. The kinematics differential equation about it is built and the stepwise optimization is performed. Firstly, four main system parameters involving the ratios of mass m, natural frequency f, vibration frequency g and damping z are solved by small-step-search method to obtain optimal steady state amplitude. Secondly, the sizing optimization of the dynamic vibration absorber is proceeded to search an optimal damping effect based on the optimal parameters (g, m, z, f. And such the damping effect is simulated in a flat structure, and the results show that the working frequency band and damping effect of the DVA after optimization won 20 % of the effect of ascension compared with that before optimization.

  15. On the Vibration of Single-Walled Carbon Nanocones: Molecular Mechanics Approach versus Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    R. Ansari


    Full Text Available The vibrational behavior of single-walled carbon nanocones is studied using molecular structural method and molecular dynamics simulations. In molecular structural approach, point mass and beam elements are employed to model the carbon atoms and the connecting covalent bonds, respectively. Single-walled carbon nanocones with different apex angles are considered. Besides, the vibrational behavior of nanocones under various types of boundary conditions is studied. Predicted natural frequencies are compared with the existing results in the literature and also with the ones obtained by molecular dynamics simulations. It is found that decreasing apex angle and the length of carbon nanocone results in an increase in the natural frequency. Comparing the vibrational behavior of single-walled carbon nanocones under different boundary conditions shows that the effect of end condition on the natural frequency is more prominent for nanocones with smaller apex angles.

  16. Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation (United States)

    Carr, J. K.; Buchanan, L. E.; Schmidt, J. R.; Zanni, M. T.; Skinner, J. L.


    Urea/water is an archetypical “biological” mixture, and is especially well known for its relevance to protein thermodynamics, as urea acts as a protein denaturant at high concentration. This behavior has given rise to an extended debate concerning urea’s influence on water structure. Based on a variety of methods and of definitions of water structure, urea has been variously described as a structure-breaker, a structure-maker, or as remarkably neutral towards water. Because of its sensitivity to microscopic structure and dynamics, vibrational spectroscopy can help resolve these debates. We report experimental and theoretical spectroscopic results for the OD stretch of HOD/H2O/urea mixtures (linear IR, 2DIR, and pump-probe anisotropy decay) and for the CO stretch of urea-D4/D2O mixtures (linear IR only). Theoretical results are obtained using existing approaches for water, and a modification of a frequency map developed for acetamide. All absorption spectra are remarkably insensitive to urea concentration, consistent with the idea that urea only very weakly perturbs water structure. Both this work and experiments by Rezus and Bakker, however, show that water’s rotational dynamics are slowed down by urea. Analysis of the simulations casts doubt on the suggestion that urea immobilizes particular doubly hydrogen bonded water molecules. PMID:23841646

  17. Dynamic Defrosting on Nanostructured Superhydrophobic Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Boreyko, Jonathan B. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Srijanto, Bernadeta R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science & Engineering; Nguyen, Trung Dac [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences; Vega, Carlos [Univ. Complutense Madrid (Spain). Dept. de Quimica Fisica; Fuentes-Cabrera, Miguel [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division; Collier, C. Patrick [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)


    Water suspended on chilled superhydrophobic surfaces exhibits delayed freezing; however, the interdrop growth of frost through subcooled condensate forming on the surface seems unavoidable in humid environments. It is therefore of great practical importance to determine whether facile defrosting is possible on superhydrophobic surfaces. Here in this paper, we report that nanostructured superhydrophobic surfaces promote the growth of frost in a suspended Cassie state, enabling its dynamic removal upon partial melting at low tilt angles (<15°). The dynamic removal of the melting frost occurred in two stages: spontaneous dewetting followed by gravitational mobilization. This dynamic defrosting phenomenon is driven by the low contact angle hysteresis of the defrosted meltwater relative to frost on microstructured superhydrophobic surfaces, which forms in the impaled Wenzel state. Dynamic defrosting on nanostructured superhydrophobic surfaces minimizes the time, heat, and gravitational energy required to remove frost from the surface, and is of interest for a variety of systems in cold and humid environments.

  18. Communication: interfacial water structure revealed by ultrafast two-dimensional surface vibrational spectroscopy

    NARCIS (Netherlands)

    Zhang, Z.; Piatkowski, L.; Bakker, H.J.; Bonn, M.


    Knowledge of the interfacial water structure is essential for a basic understanding of the many environmental, technological, and biophysical systems in which aqueous interfaces appear. Using ultrafast two-dimensional surface-specific vibrational spectroscopy we show that the structure of heavy

  19. Effect of Vibration Training on Anaerobic Power and Quardroceps Surface EMG in Long Jumpers (United States)

    Liu, Bin; Luo, Jiong


    Objective: To explore the anaerobic power and surface EMG (sEMG) of quardrocep muscle in lower extremities after single vibration training intervention. Methods: 8 excellent male long jumpers voluntarily participated in this study. Four intervention modes were devised, including high frequency high amplitude (HFHA,30Hz,6mm), low frequency low…

  20. Analysis of Free Pendulum Vibration Absorber Using Flexible Multi-Body Dynamics

    Directory of Open Access Journals (Sweden)

    Emrah Gumus


    Full Text Available Structures which are commonly used in our infrastructures are becoming lighter with progress in material science. These structures due to their light weight and low stiffness have shown potential problem of wind-induced vibrations, a direct outcome of which is fatigue failure. In particular, if the structure is long and flexible, failure by fatigue will be inevitable if not designed properly. The main objective of this paper is to perform theoretical analysis for a novel free pendulum device as a passive vibration absorber. In this paper, the beam-tip mass-free pendulum structure is treated as a flexible multibody dynamic system and the ANCF formulation is used to demonstrate the coupled nonlinear dynamics of a large deflection of a beam with an appendage consisting of a mass-ball system. It is also aimed at showing the complete energy transfer between two modes occurring when the beam frequency is twice the ball frequency, which is known as autoparametric vibration absorption. Results are discussed and compared with findings of MSC ADAMS. This novel free pendulum device is practical and feasible passive vibration absorber in the mitigation of large amplitude wind-induced vibrations in traffic signal structures.

  1. The Shock Vibration Bulletin. Part 4. Structural Dynamics and Modal Test and Analysis (United States)


    Feb. 1971. 17 16. B. Bresler, and A. C. Scordelis , ’Shear Strength of Reinforced Concrete Beams-,Series 100, Issue 13, Structure and Material Research...their adequacy. Dynamic analyses, choice of failure thresholds of failure are even harder to theories , and an accurate dynamic model are estimate...without experimental evidence. shown to be crucial in fulfilling the 29 71 L requirements. Vibration testing data are theories of failure have to be

  2. Surface quality prediction model of nano-composite ceramics in ultrasonic vibration-assisted ELID mirror grinding

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Bo; Chen, Fan; Jia, Xiao-feng; Zhao, Chong-yang; Wang, Xiao-bo [Henan Polytechnic University, Jiaozuo (China)


    Ultrasonic vibration-assisted Electrolytic in-process dressing (ELID) grinding is a highly efficient and highly precise machining method. The surface quality prediction model in ultrasonic vibration-assisted ELID mirror grinding was studied. First, the interaction between grits and workpiece surface was analyzed according to kinematic mechanics, and the surface roughness model was developed. The variations in surface roughness under different parameters was subsequently calculated and analyzed by MATLAB. Results indicate that compared with the ordinary ELID grinding, ultrasonic vibration-assisted ELID grinding is superior, because it has more stable and better surface quality and has an improved range of ductile machining.

  3. Evaluation of dynamic properties of soft ground using an S-wave vibrator and seismic cones. Part 2. Vs change during the vibration; S ha vibrator oyobi seismic cone wo mochiita gen`ichi jiban no doteki bussei hyoka. 2. Kashinchu no Vs no henka

    Energy Technology Data Exchange (ETDEWEB)

    Inazaki, T. [Public Works Research Institute, Tsukuba (Japan)


    With an objective to measure a behavior of the surface ground during a strong earthquake directly on the actual ground and make evaluation thereon, a proposal was made on an original location measuring and analyzing method using an S-wave vibrator and seismic cones. This system consists of an S-wave vibrator and a static cone penetrating machine, and different types of measuring cones. A large number of measuring cones are inserted initially in the object bed of the ground, and variation in the vibration generated by the vibrator is measured. This method can derive decrease in rigidity rate of the actual ground according to dynamic strain levels, or in other words, the dynamic nonlinearity. The strain levels can be controlled with a range from 10 {sup -5} to 10 {sup -3} by varying the distance from the S-wave vibrator. Furthermore, the decrease in the rigidity rate can be derived by measuring variations in the S-wave velocity by using the plank hammering method during the vibration. Field measurement is as easy as it can be completed in about half a day including preparatory works, and the data analysis is also simple. The method is superior in mobility and workability. 9 figs.

  4. Structural coloration of metallic surfaces with micro/nano-structures induced by elliptical vibration texturing (United States)

    Yang, Yang; Pan, Yayue; Guo, Ping


    Creating orderly periodic micro/nano-structures on metallic surfaces, or structural coloration, for control of surface apparent color and optical reflectivity has been an exciting research topic over the years. The direct applications of structural coloration include color marking, display devices, and invisibility cloak. This paper presents an efficient method to colorize metallic surfaces with periodic micro/nano-gratings using elliptical vibration texturing. When the tool vibration is coupled with a constant cutting velocity, controlled periodic ripples can be generated due to the overlapping tool trajectory. These periodic ripples with a wavelength near visible spectrum can act as micro-gratings to introduce iridescent colors. The proposed technique also provides a flexible method for color marking of metallic surfaces with arbitrary patterns and images by precise control of the spacing distance and orientation of induced micro/nano-ripples. Theoretical analysis and experimental results are given to demonstrate structural coloration of metals by a direct mechanical machining technique.

  5. Vibrational Dynamics of a Si(111)7x7: An O(N) Non-orthogonal Tight-Binding Molecular Dynamics Study (United States)

    Liu, Lei; Wu, Shi-Yu; Jayanthi, C. S.


    The relaxed structure of a Si(111)7x7, as determined by the O(N) Non-orthogonal tight-binding molecular dynamics^1, is used to compute the real-space force-constant matrix of a slab of 12 layers with atoms in the bottom 4 layers held at the fixed bulk positions. A detailed real-space analysis of the vibrational modes are carried out by not only calculating total density of states (TDOS), but also the on-site DOS and the DOS projected onto a bond, where the TDOS is calculated using a convergence procedure as outlined in^2 in the framework of the real-space Green's function. Such an analysis of surface vibrational modes can shed light on the electronic origin of the vibrational modes. In our tight-binding calculations, we not only find Rayleigh modes but other low to intermediate frequency modes, which were not reported by a previous ab-initio molecular dynamics calculations performed on a pico-second time scale^3. ^1C.S. Jayanthi, S.Y. Wu, et. al., PRB 57, 3799 (1998). ^2S.Y. Wu, J. Cocks, and C.S. Jayanthi, Phys. Rev. B 49,7957 (1994) ^3I Stich, K. Terakura, and B.E. Larson, Phys. Rev. Lett. 74, 4491 (1995)

  6. Generation of localized disturbances by surface vibrations behind the ledge in the laminar flow (United States)

    Pavlenko, A. M.; Katasonov, M. M.; Kozlov, V. V.; Dovgal, A. V.


    The occurrence and development of hydrodynamic perturbations generated by low-frequency vibrations of a local section of a streamlined surface in a separated flow behind a rectangular ledge on a flat plate are investigated in the wind tunnel. The results were obtained by the hot-wire anemometry method at a low subsonic flow velocity. It is established that vibrations of the wall generate perturbations of the separation zone, which are streaky structures, and accompanying wave packets of oscillations. The separation of the laminar boundary layer promotes the growth of wave packets with subsequent turbulence of the wall flow.

  7. Dynamic vibrations in wind energy systems: Application to vertical axis wind turbine (United States)

    Mabrouk, Imen Bel; El Hami, Abdelkhalak; Walha, Lassâad; Zghal, Bacem; Haddar, Mohamed


    Dynamic analysis of Darrieus turbine bevel spur gear subjected to transient aerodynamic loads is carried out in the present study. The aerodynamic torque is obtained by solving the two dimensional unsteady incompressible Navies Stocks equation with the k-ω shear stress transport turbulence model. The results are presented for several values of tip speed ratio. The two-dimensional Computational Fluid Dynamics model is validated with experimental results. The optimum tip speed ratio is achieved, giving the best overall performance. In this study, we developed a lamped mass dynamic model with 14 degrees of freedom. This model is excited by external and internal issues sources. The main factors of these excitations are the periodic fluctuations of the gear meshes' stiffness and the unsteady aerodynamic torque oscillations. The vibration responses are obtained in time and frequency domains. The originality of our work is the correlation between the complexity of the aerodynamic phenomenon and the non-stationary dynamics vibration of the mechanical gearing system. The effect of the rotational speed on the dynamic behavior of the Darrieus turbine is also discussed. The present study shows that the variation of rotor rotational speed directly affects the torque production. However, there is a small change in the dynamic vibration of the studied gearing system.

  8. Effects of small vibrations on the surface of a liquid bridge


    Kawaji, Masahiro; Liang, R. Q.; 川路 正裕


    The effects of small vibrations on the surface oscillation of a liquid bridge, especially the resonance behavior, were investigated numerically, using a three-dimensional code based on the level set method to capture the gas-liquid interface. The surface oscillation of an isothermal liquid bridge held vertically between solid disks was predicted, and the predictions were compared with an analytical model based on a mass-spring-damper analogy. By subjecting the liquid bridge to various horizon...

  9. Interfacial jetting phenomena induced by focused surface vibrations. (United States)

    Tan, Ming K; Friend, James R; Yeo, Leslie Y


    We exploit large accelerations associated with surface acoustic waves to drive an extraordinary fluid jetting phenomena. Laterally focusing the acoustic energy to a small region beneath a drop placed on the surface causes rapid interfacial destabilization. Above a critical Weber number We, an elongated jet forms for drops with dimensions greater than the fluid sound wavelength. Further increases in We lead to single droplet pinch-off and subsequent axisymmetric breakup to form multiple droplets. A simple equation based on a momentum balance is derived to predict the jet velocity.

  10. Semi-active on-off damping control of a dynamic vibration absorber using Coriolis force (United States)

    La, Viet Duc


    A passive dynamic vibration absorber (DVA) moving along a pendulum can cause the nonlinear Coriolis damping to reduce the pendulum swing. This paper proposes a simple semi-active on-off damping controller to improve the passive Coriolis DVA. The aim of the on-off damping control is to amplify the DVA resonance motion to increase the energy dissipated. Moreover, the paper finds the analytical solution of the harmonic vibration of semi-active controlled system. The accuracy of the analytical formulas and the superior performance of the semi-active DVA are verified by numerical simulations.

  11. Inelastic surface vibrations versus energy-dependent nucleus ...

    Indian Academy of Sciences (India)

    Abstract. Limitations of the static Woods–Saxon potential and the applicability of the energy- dependent Woods–Saxon potential (EDWSP) model within the framework of one-dimensional. Wong formula to explore the sub-barrier fusion data are highlighted. The inelastic surface exci- tations of the fusing nuclei are found to ...

  12. Inelastic surface vibrations versus energy-dependent nucleus ...

    Indian Academy of Sciences (India)

    Limitations of the static Woods–Saxon potential and the applicability of the energy dependent Woods–Saxon potential (EDWSP) model within the framework of one-dimensional Wong formula to explore the sub-barrier fusion data are highlighted. The inelastic surface excitations of the fusing nuclei are found to be ...

  13. Synthesis, structure and Hirshfeld surface analysis, vibrational and ...

    Indian Academy of Sciences (India)

    The water molecule is placed between the layers formed by organic cations along the b axis. Net- work hydrogen-bonding and π–π interactions lead to the formation of a three-dimensional architecture. Hirshfeld surface analysis for visually analysing intermolecular interactions in crystal structures employing molecular sur-.

  14. New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range. (United States)

    Tyuterev, Vladimir G; Kochanov, Roman V; Tashkun, Sergey A; Holka, Filip; Szalay, Péter G


    An accurate description of the complicated shape of the potential energy surface (PES) and that of the highly excited vibration states is of crucial importance for various unsolved issues in the spectroscopy and dynamics of ozone and remains a challenge for the theory. In this work a new analytical representation is proposed for the PES of the ground electronic state of the ozone molecule in the range covering the main potential well and the transition state towards the dissociation. This model accounts for particular features specific to the ozone PES for large variations of nuclear displacements along the minimum energy path. The impact of the shape of the PES near the transition state (existence of the "reef structure") on vibration energy levels was studied for the first time. The major purpose of this work was to provide accurate theoretical predictions for ozone vibrational band centres at the energy range near the dissociation threshold, which would be helpful for understanding the very complicated high-resolution spectra and its analyses currently in progress. Extended ab initio electronic structure calculations were carried out enabling the determination of the parameters of a minimum energy path PES model resulting in a new set of theoretical vibrational levels of ozone. A comparison with recent high-resolution spectroscopic data on the vibrational levels gives the root-mean-square deviations below 1 cm(-1) for ozone band centres up to 90% of the dissociation energy. New ab initio vibrational predictions represent a significant improvement with respect to all previously available calculations.

  15. Ultrafast vibrational population transfer dynamics in 2-acetylcyclopentanone studied by 2D IR spectroscopy. (United States)

    Park, Sungnam; Ji, Minbiao


    2-Acetylcyclopentanone (2-ACP), which is a β-dicarbonyl compound, undergoes keto-enol isomerization, and its enol tautomers are stabilized by a cyclic intramolecular hydrogen bond. 2-ACP (keto form) has symmetric and asymmetric vibrational modes of the two carbonyl groups at 1748 and 1715 cm(-1) , respectively, which are well separated from the carbonyl modes of its enol tautomers in the FTIR spectrum. We have investigated 2-ACP dissolved in carbon tetrachloride by 2D IR spectroscopy and IR pump-probe spectroscopy. Vibrational population transfer dynamics between the two carbonyl modes were observed by 2D IR spectroscopy. To extract the population exchange dynamics (i.e., the down- and uphill population transfer rate constants), we used the normalized volumes of the cross-peaks with respect to the diagonal peaks at the same emission frequency and the survival and conditional probability functions. As expected, the downhill population transfer time constant (3.2 ps) was measured to be smaller than the uphill population transfer time constant (3.8 ps). In addition, the vibrational population relaxation dynamics of the two carbonyl modes were observed to be the same within the experimental error and were found to be much slower than vibrational population transfer between two carbonyl modes. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Dynamic modeling and experiments on the coupled vibrations of building and elevator ropes (United States)

    Yang, Dong-Ho; Kim, Ki-Young; Kwak, Moon K.; Lee, Seungjun


    This study is concerned with the theoretical modelling and experimental verification of the coupled vibrations of building and elevator ropes. The elevator ropes consist of a main rope which supports the cage and the compensation rope which is connected to the compensation sheave. The elevator rope is a flexible wire with a low damping, so it is prone to vibrations. In the case of a high-rise building, the rope length also increases significantly, so that the fundamental frequency of the elevator rope approaches the fundamental frequency of the building thus increasing the possibility of resonance. In this study, the dynamic model for the analysis of coupled vibrations of building and elevator ropes was derived by using Hamilton's principle, where the cage motion was also considered. An experimental testbed was built to validate the proposed dynamic model. It was found that the experimental results are in good agreement with the theoretical predictions thus validating the proposed dynamic model. The proposed model was then used to predict the vibrations of real building and elevator ropes.

  17. Structural Integrity Assessment Using Laser Measured Surface Vibration (United States)


    beam. Figure 37. Polytec Inc. PSV -400 laser Doppler vibrometer scanning head. Figure 38. Normal surface velocity ((m/s)/N) magnitude...vibrometers (e.g. the Polytec PSV 400) have minimum detectable levels < 5 × 10-12 m/√Hz in this frequency range. Over a 1 Hz bandwidth, this...upper right corner of beam. Larger interior flaw depicted by rectangle drawn on beam. Figure 37. Polytec Inc. PSV -400 laser Doppler

  18. Laser Experimental Study of the Surface Vibrations of EMUS Sensor (United States)

    Wilkie-Chancellier, N.; Wang, Y.; Martinez, L.; Roucaries, B.; Serfaty, S.

    In order to ensure a comprehensive monitoring of the material structuration in liquid phase, the traditional ultrasonic techniques require excitation in contact which is often inadequate for online tracking. To monitor the material evolution remotely, a new electromagnetic ultrasonic sensor (EMUS) was successfully developed in our laboratory. The EMUS transducer is based on a resonant thickness shear mode sensor (TSM) magnetically coupled to a high frequency antenna. The TSM resonator consists in a piezoelectric AT-cut quartz plate with metal electrodes on opposite sides. The application of a radio frequency electrical signal gives rise to the excitation of a shear mechanical resonance. The work presented here allows characterizing the acoustic behavior of the EMUS. A laser vibrometer is used to scan the surface of the TSM resonator and visualize the propagation of the generated surface waves. This study shows a good agreement between experimental and theoretical results which encourages the study of acoustic interaction between the TSM resonator and a material in contact with the quartz surface. They therefore suggest that this non-destructive technique can be used to extract the viscoelastic properties of materials.

  19. Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperature (United States)

    Sediki, Hayet; Simon, Patrick; Hadjadj, Aomar; Krallafa, Abdelghani M.


    Quartz has found a wide range of applications over the past years. In the present work, the temperature dependence of microcrystalline quartz is investigated with Raman spectroscopy and DFT-based molecular dynamics simulations. We aimed to determine the structure at short and medium range distances as a function of the increasing temperature. The dynamics and the structural changes are analysed in terms of time-dependent properties, and the vibrational analysis obtained from calculated dipole trajectory and vibrational density of states (VDOS). The computed data is compared to Raman and infrared spectroscopic measurements. The approach is of a particularly great interest when we focus on the structural behaviour, and the dynamical disorder observed and characterised through geometric and thermodynamic data. The calculations confirm that the infrared and Raman signature as a function of temperature provide a sensitive analysis of the structural behaviour of quartz.

  20. Random Vibration and Dynamic Analysis of a Planetary Gear Train in a Wind Turbine

    Directory of Open Access Journals (Sweden)

    Jianming Yang


    Full Text Available Premature failure of gearboxes is a big challenge facing the wind power industry. It highly depends on fully understanding the embedded dynamics to solve this problem. To this end, this paper investigates the random vibration and dynamics of planetary gear trains (PGTs in wind turbines under the excitation of wind turbulence. The turbulence is represented by the Von Karmon spectrum and implemented by passing white noise through a 2nd-order shaping filter. Then, extra equations are formed and added to the original governing equations of motion. With this augmented equation set, a recursive numerical algorithm based on stochastic Newmark scheme is applied to solve for the statistics of the responses starting from initial conditions. After simulation, the variances of the vibration responses and the dynamic meshing forces at gear meshes are obtained.

  1. Molecular rotation-vibration dynamics of low-symmetric hydrate crystal in the terahertz region. (United States)

    Fu, Xiaojian; Wu, Hongya; Xi, Xiaoqing; Zhou, Ji


    The rotational and vibrational dynamics of molecules in copper sulfate pentahydrate crystal are investigated with terahertz dielectric spectra. It is shown that the relaxation-like dielectric dispersion in the low frequency region is related to the reorientation of water molecules under the driving of terahertz electric field, whereas the resonant dispersion can be ascribed to lattice vibration. It is also found that, due to the hydrogen-bond effect, the vibrational mode at about 1.83 THz along [-111] direction softens with decreasing temperature, that is, the crystal expands in this direction when cooled. On the contrary, the mode hardens in the direction perpendicular to [-111] during the cooling process. This contributes to the further understanding of the molecular structure and bonding features of hydrate crystals.

  2. Vibrational contributions to the dynamic electric properties of the NaF molecule (United States)

    Pessoa, Renato; Castro, Marcos A.; Amaral, Orlando A. V.; Fonseca, Tertius L.


    In this work, we report calculations of the vibrational corrections to the dynamic polarizability and first hyperpolarizability of the NaF molecule performed through the CPHF method. We have considered frequencies varying from 0 to 0.12 hartree. Results obtained show that the zpva contributions are small in comparison with the corresponding electronic contributions. It is shown that both contributions can be well described by quartic polynomial fits. The pv contributions are important on the vibrational range of frequencies but negligible on the visible region, except for βxxz(-ω; ω,0) and βzzz(-ω; ω, 0). A detailed study of the pv contributions over the range of vibrational frequencies, including an electron correlation treatment at the CCSD(T) level, is presented.

  3. Vibrational contributions to the dynamic electric properties of the NaF molecule

    Energy Technology Data Exchange (ETDEWEB)

    Pessoa, Renato [Instituto de Fisica, Universidade Federal de Goias (UFG), Campus Samambaia, Caixa Postal 131, 74001-970 Goiania, Goias (Brazil); Castro, Marcos A. [Instituto de Fisica, Universidade Federal de Goias (UFG), Campus Samambaia, Caixa Postal 131, 74001-970 Goiania, Goias (Brazil)]. E-mail:; Amaral, Orlando A.V. [Instituto de Fisica, Universidade Federal de Goias (UFG), Campus Samambaia, Caixa Postal 131, 74001-970 Goiania, Goias (Brazil); Fonseca, Tertius L. [Instituto de Fisica, Universidade Federal de Goias (UFG), Campus Samambaia, Caixa Postal 131, 74001-970 Goiania, Goias (Brazil)


    In this work, we report calculations of the vibrational corrections to the dynamic polarizability and first hyperpolarizability of the NaF molecule performed through the CPHF method. We have considered frequencies varying from 0 to 0.12 hartree. Results obtained show that the zpva contributions are small in comparison with the corresponding electronic contributions. It is shown that both contributions can be well described by quartic polynomial fits. The pv contributions are important on the vibrational range of frequencies but negligible on the visible region, except for {beta}{sub xxz}(-{omega}; {omega},0) and {beta}{sub zzz}(-{omega}; {omega}, 0). A detailed study of the pv contributions over the range of vibrational frequencies, including an electron correlation treatment at the CCSD(T) level, is presented.

  4. Vibrational dynamics of aniline (N2)1 clusters in their first excited singlet state (United States)

    Hineman, M. F.; Kim, S. K.; Bernstein, E. R.; Kelley, D. F.


    The first excited singlet state S1 vibrational dynamics of aniline(N2)1 clusters are studied and compared to previous results on aniline(CH4)1 and aniline(Ar)1. Intramolecular vibrational energy redistribution (IVR) and vibrational predissociation (VP) rates fall between the two extremes of the CH4 (fast IVR, slow VP) and Ar (slow IVR, fast VP) cluster results as is predicted by a serial IVR/VP model using Fermi's golden rule to describe IVR processes and a restricted Rice-Ramsperger-Kassel-Marcus (RRKM) theory to describe unimolecular VP rates. The density of states is the most important factor determining the rates. Two product states, 00 and 10b1, of bare aniline and one intermediate state ˜(00) in the overall IVR/VP process are observed and time resolved measurements are obtained for the 000 and ˜(000) transitions. The results are modeled with the serial mechanism described above.

  5. Reaction dynamics of molecular hydrogen on silicon surfaces

    DEFF Research Database (Denmark)

    Bratu, P.; Brenig, W.; Gross, A.


    of the preexponential factor by about one order of magnitude per lateral degree of freedom. Molecular vibrations have practically no effect on the adsorption/desorption dynamics itself, but lead to vibrational heating in desorption with a strong isotope effect. Ab initio calculations for the H-2 interaction...

  6. Vibrational dynamics of aniline(Ar)1 and aniline(CH4)1 clusters (United States)

    Nimlos, M. R.; Young, M. A.; Bernstein, E. R.; Kelley, D. F.


    The first excited electronic state (S1) vibrational dynamics of aniline(Ar)1 and aniline(CH4)1 van der Waals (vdW) clusters have been studied using molecular jet and time resolved emission spectroscopic techniques. The rates of intramolecular vibrational energy redistribution (IVR) and vibrational predissociation (VP) as functions of vibrational energy are reported for both clusters. For vibrational energy in excess of the cluster binding energy, both clusters are observed to dissociate. The dispersed emission spectra of these clusters demonstrate that aniline(Ar)1 dissociates to all energetically accessible bare molecule states and that aniline(CH4)1 dissociates selectively to only the bare molecule vibrationless state. The emission kinetics show that in the aniline(Ar)1 case, the initially excited states have nanosecond lifetimes, and intermediate cluster states have very short lifetimes. In contrast, the initially excited aniline(CH4)1 states and other intermediate vibrationally excited cluster states are very short lived (golden rule, and the density of vdW vibrational states is the most important factor in determining the relative [aniline(Ar)1 vs aniline(CH4)1] rates of IVR; (2) IVR among the vdW modes is rapid; and (3) VP rates can be calculated by a restricted vdW mode phase space Rice-Ramsberger-Kassel-Marcus theory. Since the density of vdW states is three orders of magnitude greater for aniline(CH4)1 than aniline(Ar)1 at 700 cm-1, the model predicts that IVR is slow and rate limiting in aniline(Ar)1, whereas VP is slow and rate limiting in aniline(CH4)1. The agreement of these predictions with the experimental results is very good and is discussed in detail.

  7. Study of molecular structure, anharmonic vibrational dynamic and electronic properties of sulindac using spectroscopic techniques integrated with quantum chemical calculations (United States)

    Faizan, Mohd; Alam, Mohammad Jane; Ahmad, Shabbir


    In the present investigation, spectroscopic techniques (FTIR, FT-Raman and UV-Vis) and quantum chemical calculations are employed for exploring vibrational and electronic spectra of sulindac compound. The calculations are performed on most stable conformer of the sulindac molecule using density functional theory (DFT). Anharmonic corrections are made to frequencies using vibrational second-order perturbation theory (VPT2). The effect of intermolecular interactions on the vibrational dynamics has been analyzed using dimeric structure of sulindac molecule. Hirshfeld surface analysis and 2D fingerprint plots are utilized to investigate the nature of interaction present in the crystal system. To account for electronic spectra in different solvents, an integral equation formalism of polarizable continuum model (IEFPCM) at TD-DFT/B3LYP/6-31G(d,p) level of theory has been employed. An excellent agreement between the theoretical and experimental data over the entire spectral region is observed. In addition, natural bond orbital (NBO) analysis, frontier molecular orbitals, nonlinear optical properties (NLO) and molecular electrostatic potential (MEP) analysis are also reported.

  8. Effect of Space Vehicle Structure Vibration on Control Moment Gyroscope Dynamics (United States)

    Dobrinskaya, Tatiana


    Control Moment Gyroscopes (CMGs) are used for non-propulsive attitude control of satellites and space stations, including the International Space Station (ISS). CMGs could be essential for future long duration space missions due to the fact that they help to save propellant. CMGs were successfully tested on the ground for many years, and have been successfully used on satellites. However, operations have shown that the CMG service life on the ISS is significantly shorter than predicted. Since the dynamic environment of the ISS differs greatly from the nominal environment of satellites, it was important to analyze how operations specific to the station (dockings and undockings, huge solar array motion, crew exercising, robotic operations, etc) can affect the CMG performance. This task became even more important since the first CMG failure onboard the ISS. The CMG failure resulted in the limitation of the attitude control capabilities, more propellant consumption, and additional operational issues. Therefore, the goal of this work was to find out how the vibrations of a space vehicle structure, caused by a variety of onboard operations, can affect the CMG dynamics and performance. The equations of CMG motion were derived and analyzed for the case when the gyro foundation can vibrate in any direction. The analysis was performed for unbalanced CMG gimbals to match the CMG configuration on ISS. The analysis showed that vehicle structure vibrations can amplify and significantly change the CMG motion if the gyro gimbals are unbalanced in flight. The resonance frequencies were found. It was shown that the resonance effect depends on the magnitude of gimbal imbalance, on the direction of a structure vibration, and on gimbal bearing friction. Computer modeling results of CMG dynamics affected by the external vibration are presented. The results can explain some of the CMG vibration telemetry observed on ISS. This work shows that balancing the CMG gimbals decreases the effect

  9. Exciton-vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates (United States)

    Schröter, M.; Ivanov, S. D.; Schulze, J.; Polyutov, S. P.; Yan, Y.; Pullerits, T.; Kühn, O.


    The influence of exciton-vibrational coupling on the optical and transport properties of molecular aggregates is an old problem that gained renewed interest in recent years. On the experimental side, various nonlinear spectroscopic techniques gave insight into the dynamics of systems as complex as photosynthetic antennae. Striking evidence was gathered that in these protein-pigment complexes quantum coherence is operative even at room temperature conditions. Investigations were triggered to understand the role of vibrational degrees of freedom, beyond that of a heat bath characterized by thermal fluctuations. This development was paralleled by theory, where efficient methods emerged, which could provide the proper frame to perform non-Markovian and non-perturbative simulations of exciton-vibrational dynamics and spectroscopy. This review summarizes the state of affairs of the theory of exciton-vibrational interaction in molecular aggregates and photosynthetic antenna complexes. The focus is put on the discussion of basic effects of exciton-vibrational interaction from the stationary and dynamics points of view. Here, the molecular dimer plays a prominent role as it permits a systematic investigation of absorption and emission spectra by numerical diagonalization of the exciton-vibrational Hamiltonian in a truncated Hilbert space. An extension to larger aggregates, having many coupled nuclear degrees of freedom, becomes possible with the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method for wave packet propagation. In fact it will be shown that this method allows one to approach the limit of almost continuous spectral densities, which is usually the realm of density matrix theory. Real system-bath situations are introduced for two models, which differ in the way strongly coupled nuclear coordinates are treated, as a part of the relevant system or the bath. A rather detailed exposition of the Hierarchy Equations Of Motion (HEOM) method will be

  10. Coupling effects of nonlocal and modified couple stress theories incorporating surface energy on analytical transverse vibration of a weakened nanobeam (United States)

    Sourki, R.; Hosseini, S. A.


    An analytical solution to the flexural vibration of a weakened nanobeam on the basis of the nonlocal modified couple stress theory including surface effects is under consideration. In this investigation nanobeams are studied within the framework of the Euler-Bernoulli beam theory. The nanobeam is weakened by a crack modeled as a rotational spring at the crack position. This assumption divides the beam into two sections, invoking additional conditions on the beam. The governing equations and boundary conditions for the beam are obtained by applying the Hamilton principle. The natural frequencies for the cracked nanobeam are determined to investigate the effects of crack severity, crack position, nonlocal parameter, material length scale parameter and surface effect parameters. It has been found that the mentioned parameters have considerable effects on stiffness and have a significant impact the dynamic behavior of the nanobeam.

  11. Dynamic determination of modulus of elasticity of full-size wood composite panels using a vibration method (United States)

    Cheng Guan; Houjiang Zhang; Lujing Zhou; Xiping Wang


    A vibration testing method based on free vibration theory in a ‘‘free–free” support condition was investigated for evaluating the modulus of elasticity (MOE) of full-size wood composite panels (WCPs). Vibration experiments were conducted on three types of WCPs (medium density fibreboard, particleboard, and plywood) to determine the dynamic MOE of the panels. Static...

  12. Dynamic modeling and simulation of a two-stage series-parallel vibration isolation system

    Directory of Open Access Journals (Sweden)

    Rong Guo


    Full Text Available A two-stage series-parallel vibration isolation system is already widely used in various industrial fields. However, when the researchers analyze the vibration characteristics of a mechanical system, the system is usually regarded as a single-stage one composed of two substructures. The dynamic modeling of a two-stage series-parallel vibration isolation system using frequency response function–based substructuring method has not been studied. Therefore, this article presents the source-path-receiver model and the substructure property identification model of such a system. These two models make up the transfer path model of the system. And the model is programmed by MATLAB. To verify the proposed transfer path model, a finite element model simulating a vehicle system, which is a typical two-stage series-parallel vibration isolation system, is developed. The substructure frequency response functions and system level frequency response functions can be obtained by MSC Patran/Nastran and LMS Virtual.lab based on the finite element model. Next, the system level frequency response functions are substituted into the transfer path model to predict the substructural frequency response functions and the system response of the coupled structure can then be further calculated. By comparing the predicted results and exact value, the model proves to be correct. Finally, the random noise is introduced into several relevant system level frequency response functions for error sensitivity analysis. The system level frequency response functions that are most sensitive to the random error are found. Since a two-stage series-parallel system has not been well studied, the proposed transfer path model improves the dynamic theory of the multi-stage vibration isolation system. Moreover, the validation process of the model here actually provides an example for acoustic and vibration transfer path analysis based on the proposed model. And it is worth noting that the

  13. Quantum Dynamics of Vinylidene Photodetachment on an Accurate Global Acetylene-Vinylidene Potential Energy Surface. (United States)

    Guo, Lifen; Han, Huixian; Ma, Jianyi; Guo, Hua


    Vinylidene is a high-energy isomer of acetylene, and the rearrangement of bonds in the two species serves as a prototype for isomerization reactions. Here, a full-dimensional quantum mechanical study of the vinylidene vibration is carried out on a recently developed global acetylene-vinylidene potential energy surface by simulating the photodetachment dynamics of the vinylidene anion. Several low-lying vibrational levels of the anion were first determined on a new ab initio based potential energy surface, and their photoelectron spectra were obtained within the Condon approximation. The vibrational features of the vinylidene isomer are found to agree well with the experiment in both positions and intensities, validating the global acetylene-vinylidene potential energy surface.

  14. Chaotic Dynamics-Based Analysis of Broadband Piezoelectric Vibration Energy Harvesting Enhanced by Using Nonlinearity

    Directory of Open Access Journals (Sweden)

    Zhongsheng Chen


    Full Text Available Nonlinear magnetic forces are always used to enlarge resonant bandwidth of vibration energy harvesting systems with piezoelectric cantilever beams. However, how to determine properly the distance between two magnets is one of the key engineering problems. In this paper, the Melnikov theory is introduced to overcome it. Firstly, the Melnikov state-space model of the nonlinear piezoelectric vibration energy harvesting (PVEH system is built. Based on it, chaotic dynamics mechanisms of achieving broadband PVEH by nonlinearity are exposed by potential function of the unperturbed nonlinear PVEH system. Then the corresponding Melnikov function of the nonlinear PVEH system is defined, based on which two Melnikov necessary conditions of determining the distance are obtained. Finally, numerical simulations are done to testify the theoretic results. The results demonstrate that the distance is closely related to the excitation amplitude and frequency once geometric and material parameters are fixed. Under a single-frequency excitation, the nonlinear PVEH system can generate a periodic vibration around a stable point, a large-amplitude vibration around two stable points, or a chaotic vibration. The proposed method is very valuable for optimally designing and utilizing nonlinear broadband PVEH devices in engineering applications.

  15. The effect of surface wave propagation on neural responses to vibration in primate glabrous skin.

    Directory of Open Access Journals (Sweden)

    Louise R Manfredi

    Full Text Available Because tactile perception relies on the response of large populations of receptors distributed across the skin, we seek to characterize how a mechanical deformation of the skin at one location affects the skin at another. To this end, we introduce a novel non-contact method to characterize the surface waves produced in the skin under a variety of stimulation conditions. Specifically, we deliver vibrations to the fingertip using a vibratory actuator and measure, using a laser Doppler vibrometer, the surface waves at different distances from the locus of stimulation. First, we show that a vibration applied to the fingertip travels at least the length of the finger and that the rate at which it decays is dependent on stimulus frequency. Furthermore, the resonant frequency of the skin matches the frequency at which a subpopulation of afferents, namely Pacinian afferents, is most sensitive. We show that this skin resonance can lead to a two-fold increase in the strength of the response of a simulated afferent population. Second, the rate at which vibrations propagate across the skin is dependent on the stimulus frequency and plateaus at 7 m/s. The resulting delay in neural activation across locations does not substantially blur the temporal patterning in simulated populations of afferents for frequencies less than 200 Hz, which has important implications about how vibratory frequency is encoded in the responses of somatosensory neurons. Third, we show that, despite the dependence of decay rate and propagation speed on frequency, the waveform of a complex vibration is well preserved as it travels across the skin. Our results suggest, then, that the propagation of surface waves promotes the encoding of spectrally complex vibrations as the entire neural population is exposed to essentially the same stimulus. We also discuss the implications of our results for biomechanical models of the skin.

  16. On a finite dynamic element method for free vibration analysis of structures (United States)

    Gupta, K. K.


    This paper explores the concept of finite dynamic elements involving higher order dynamic correction terms in the associated stiffness and mass matrices. Such matrices are then developed for a rectangular prestressed membrane element. Next, efficient analysis techniques for the eigenproblem solution of the resulting quadratic matrix equations are described in detail. These are followed by suitable numerical examples which indicate that employment of such dynamic elements in conjunction with an efficient quadratic matric solution technique will result in a most significant economy in the free vibration analysis of structures.

  17. Nonuniversal surface behavior of dynamic phase transitions. (United States)

    Riego, Patricia; Berger, Andreas


    We have studied the dynamic phase transition (DPT) of the kinetic Ising model in systems with surfaces within the mean-field approximation. Varying the surface exchange coupling strength J(s), the amplitude of the externally applied oscillating field h(0), and its period P, we explore the dynamic behavior of the layer-dependent magnetization and the associated DPTs. The surface phase diagram shows several features that resemble those of the equilibrium case, with an extraordinary bulk transition and a surface transition for high J(s) values, independent from the value of h(0). For low J(s), however, h(0) is found to be a crucial parameter that leads to nonuniversal surface behavior at the ordinary bulk transition point. Specifically, we observed here a bulk-supported surface DPT for high field amplitudes h(0) and correspondingly short critical periods P(c), whereas this surface transition simultaneous to the bulk one is suppressed for slow critical dynamics occurring for low values of h(0). The suppression of the DPT for low h(0) not only occurs for the topmost surface layer, but also affects a significant number of subsurface layers. We find that the key physical quantity that explains this nonuniversal behavior is the time correlation between the dynamic surface and bulk magnetizations at the bulk critical point. This time correlation has to pass a threshold value to trigger a bulk-induced DPT in the surface layers. Otherwise, dynamic phase transitions are absent at the surface in stark contrast to the equilibrium behavior of the corresponding thermodynamic Ising model. Also, we have analyzed the penetration depth of the dynamically ordered phase for the surface DPT that occurs for large J(s) values. Here we find that the penetration depth depends strongly on J(s) and behaves identically to the corresponding equilibrium Ising model.

  18. Space robots with flexible appendages: Dynamic modeling, coupling measurement, and vibration suppression (United States)

    Meng, Deshan; Wang, Xueqian; Xu, Wenfu; Liang, Bin


    For a space robot with flexible appendages, vibrations of flexible structure can be easily excited during both orbit and/or attitude maneuvers of the base and the operation of the manipulators. Hence, the pose (position and attitude) of the manipulator's end-effector will greatly deviate from the desired values, and furthermore, the motion of the manipulator will trigger and exacerbate vibrations of flexible appendages. Given lack of the atmospheric damping in orbit, the vibrations will last for quite a while and cause the on-orbital tasks to fail. We derived the rigid-flexible coupling dynamics of a space robot system with flexible appendages and established a coupling model between the flexible base and the space manipulator. A specific index was defined to measure the coupling degree between the flexible motion of the appendages and the rigid motion of the end-effector. Then, we analyzed the dynamic coupling for different conditions, such as modal displacements, joint angles (manipulator configuration), and mass properties. Moreover, the coupling map was adopted and drawn to represent the coupling motion. Based on this map, a trajectory planning method was addressed to suppress structure vibration. Finally, simulation studies of typical cases were performed, which verified the proposed models and method. This work provides a theoretic basis for the system design, performance evaluation, trajectory planning, and control of such space robots.

  19. Isotropic Zero Thermal Expansion and Local Vibrational Dynamics in (Sc,Fe)F3. (United States)

    Qin, Feiyu; Chen, Jun; Aydemir, Umut; Sanson, Andrea; Wang, Lu; Pan, Zhao; Xu, Jiale; Sun, Chengjun; Ren, Yang; Deng, Jinxia; Yu, Ranbo; Hu, Lei; Snyder, G Jeffrey; Xing, Xianran


    Scandium fluoride (ScF3) exhibits a pronounced negative thermal expansion (NTE), which can be suppressed and ultimately transformed into an isotropic zero thermal expansion (ZTE) by partially substituting Sc with Fe in (Sc0.8Fe0.2)F3 (Fe20). The latter displays a rather small coefficient of thermal expansion of -0.17 × 10(-6)/K from 300 to 700 K. Synchrotron X-ray and neutron pair distribution functions confirm that the Sc/Fe-F bond has positive thermal expansion (PTE). Local vibrational dynamics based on extended X-ray absorption fine structure indicates a decreased anisotropy of relative vibration in the Sc/Fe-F bond. Combined analysis proposes a delicate balance between the counteracting effects of the chemical bond PTE and NTE from transverse vibration. The present study extends the scope of isotropic ZTE compounds and, more significantly, provides a complete local vibrational dynamics to shed light on the ZTE mechanism in chemically tailored NTE compounds.

  20. Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

    NARCIS (Netherlands)

    Alling, B.; Kormann, F.H.W.; Grabowski, B; Glensk, A; Abrikosov, I.A.


    We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite

  1. Suppression of wind-induced vibrations of a seesaw-type oscillator by means of a dynamic absorber

    NARCIS (Netherlands)

    Lumbantobing, H.


    In this paper the suppression of wind-induced vibrations of a seesaw-type oscillator by means of a dynamic absorber is considered. With suppression the shift of the critical flow velocity to higher values as well as the reduction of vibration amplitudes is meant. The equations of motion are derived

  2. Nonlinear Vibrational Analysis of Nanobeams Embedded in an Elastic Medium including Surface Stress Effects

    Directory of Open Access Journals (Sweden)

    S. Azizi


    Full Text Available Due to size-dependent behavior of nanostructures, the classical continuum models are not applicable for the analyses at this submicron size. Surface stress effect is one of the most important matters which make the nanoscale structures have different properties compared to the conventional structures due to high surface to volume ratio. In the present study, nonlinear free vibrational characteristics of embedded nanobeams are investigated including surface stress effects. To this end, a thin surface layer is assumed on the upper and lower surfaces of the cross section to separate the surface and bulk of nanobeams with their own different material properties. Based on harmonic balance method, closed-form analytical solution is conducted for nonlinear vibrations to obtain natural frequencies of embedded nanobeams with and without considerations of surface elasticity and residual surface tension effects corresponding to the various values of nondimensional amplitude, elastic foundation modulus, and geometrical variables of the system. Selected numerical results are given to indicate the influence of each one in detail.

  3. Ultrasonic pumping of liquids in the two directions of a vertical tube by a vibrating surface

    DEFF Research Database (Denmark)

    Santillan, Arturo Orozco; Cutanda Henriquez, Vicente


    It has been reported that it is possible to pump a liquid into the interior of a vertical pipe when its lower end is facing a vibrating plane surface immersed in the liquid. The column of liquid pumped in a thin pipe can be higher than 2 m if the gap between the pipe end and the vibrating...... horizontal surface is very small, around 0.01 mm. In this paper we present experimental results showing that, with a similar set up as the one mentioned above, it is also possible to pump liquids in the opposite direction, from the interior of the pipe through the gap. The general objective of the work has...... been to advance in the understanding of both phenomena. By using the Boundary Element Method, the sound pressure field in the liquid is determined. The velocity field, Lagrangian excess pressure, and sound intensity are obtained from the sound pressure. Experimental results show that the amplitude...

  4. The Dynamic Surface Tension of Water. (United States)

    Hauner, Ines M; Deblais, Antoine; Beattie, James K; Kellay, Hamid; Bonn, Daniel


    The surface tension of water is an important parameter for many biological or industrial processes, and roughly a factor of 3 higher than that of nonpolar liquids such as oils, which is usually attributed to hydrogen bonding and dipolar interactions. Here we show by studying the formation of water drops that the surface tension of a freshly created water surface is even higher (∼90 mN m -1 ) than under equilibrium conditions (∼72 mN m -1 ) with a relaxation process occurring on a long time scale (∼1 ms). Dynamic adsorption effects of protons or hydroxides may be at the origin of this dynamic surface tension. However, changing the pH does not significantly change the dynamic surface tension. It also seems unlikely that hydrogen bonding or dipole orientation effects play any role at the relatively long time scale probed in the experiments.

  5. The Dynamic Surface Tension of Water (United States)


    The surface tension of water is an important parameter for many biological or industrial processes, and roughly a factor of 3 higher than that of nonpolar liquids such as oils, which is usually attributed to hydrogen bonding and dipolar interactions. Here we show by studying the formation of water drops that the surface tension of a freshly created water surface is even higher (∼90 mN m–1) than under equilibrium conditions (∼72 mN m–1) with a relaxation process occurring on a long time scale (∼1 ms). Dynamic adsorption effects of protons or hydroxides may be at the origin of this dynamic surface tension. However, changing the pH does not significantly change the dynamic surface tension. It also seems unlikely that hydrogen bonding or dipole orientation effects play any role at the relatively long time scale probed in the experiments. PMID:28301160

  6. Ultrafast vibrational and structural dynamics of the proton in liquid water. (United States)

    Woutersen, Sander; Bakker, Huib J


    The dynamical behavior of excess protons in liquid water is investigated using femtosecond vibrational pump-probe spectroscopy. By resonantly exciting the O-H+-stretching mode of the H9O4(+) (Eigen) hydration structure of the proton and probing the subsequent absorption change over a broad frequency range, the dynamics of the proton is observed in real time. The lifetime of the protonic stretching mode is found to be approximately 120 fs, shorter than for any other vibration in liquid water. We also observe the interconversion between the H9O4(+) (Eigen) and H5O2(+) (Zundel) hydration structures of the proton. This interconversion, which constitutes an essential step of proton transport in water, is found to occur on an extremely fast (< 100 fs) time scale.

  7. Experimental investigation of localized disturbances in the straight wing boundary layer, generated by finite surface vibrations (United States)

    Kozlov, V. V.; Katasonov, M. M.; Pavlenko, A. M.


    Downstream development of artificial disturbances were investigated experimentally using hot-wire constant temperature anemometry. It is shown that vibrations with high-amplitude of a three-dimensional surface lead to formation of two types of perturbations in the straight wing boundary layer: streamwise oriented localized structures and wave packets. The amplitude of streamwise structure is decay downstream. The wave packets amplitude grows in adverse pressure gradient area. The flow separation is exponentially intensified of the wave packet amplitude.

  8. Comparison of the sound pressure measurement and the speed measurement of the gearbox vibrating surface

    Directory of Open Access Journals (Sweden)

    Tomasz FIGLUS


    Full Text Available The paper attempts to assess the utility of sound pressure level registered in the near field of about 0,01 m away from the vibrating surface in the studies of the housing vibroacoustic activity. Based on the studies performed for the four pairs of wheels, with different loads and different speeds of gearbox, have been indicated the usefulness of the noise recorded in near field in vibroacoustic analysis.

  9. Model for continuously scanning ultrasound vibrometer sensing displacements of randomly rough vibrating surfaces. (United States)

    Ratilal, Purnima; Andrews, Mark; Donabed, Ninos; Galinde, Ameya; Rappaport, Carey; Fenneman, Douglas


    An analytic model is developed for the time-dependent ultrasound field reflected off a randomly rough vibrating surface for a continuously scanning ultrasound vibrometer system in bistatic configuration. Kirchhoff's approximation to Green's theorem is applied to model the three-dimensional scattering interaction of the ultrasound wave field with the vibrating rough surface. The model incorporates the beam patterns of both the transmitting and receiving ultrasound transducers and the statistical properties of the rough surface. Two methods are applied to the ultrasound system for estimating displacement and velocity amplitudes of an oscillating surface: incoherent Doppler shift spectra and coherent interferometry. Motion of the vibrometer over the randomly rough surface leads to time-dependent scattering noise that causes a randomization of the received signal spectrum. Simulations with the model indicate that surface displacement and velocity estimation are highly dependent upon the scan velocity and projected wavelength of the ultrasound vibrometer relative to the roughness height standard deviation and correlation length scales of the rough surface. The model is applied to determine limiting scan speeds for ultrasound vibrometer measuring ground displacements arising from acoustic or seismic excitation to be used in acoustic landmine confirmation sensing.

  10. Effect of dynamic visco-elasticity on vertical and torsional vibrations ...

    Indian Academy of Sciences (India)

    Springer Verlag Heidelberg #4 2048 1996 Dec 15 10:16:45

    In this case the equation of motion for vertical vibrations of mass m with a circular contact area of radius a is given by m. (. ∂2w/∂t2). + R(t) = P0eiωt . (12). R(t) is the response of visco-elastic half-space. Here w is used as average vertical dynamic deflection. Following Erguven (1988) and using (10), w is obtained in the ...

  11. Imaging the surface stress and vibration modes of a microcantilever by laser beam deflection microscopy. (United States)

    Tamayo, Javier; Pini, Valerio; Kosaka, Prisicila; Martinez, Nicolas F; Ahumada, Oscar; Calleja, Montserrat


    There is a need for noninvasive techniques for simultaneous imaging of the stress and vibration mode shapes of nanomechanical systems in the fields of scanning probe microscopy, nanomechanical biological and chemical sensors and the semiconductor industry. Here we show a novel technique that combines a scanning laser, the beam deflection method and digital multifrequency excitation and analysis for simultaneous imaging of the static out-of-plane displacement and the shape of five vibration modes of nanomechanical systems. The out-of-plane resolution is at least 100 pm Hz⁻¹/² and the lateral resolution, which is determined by the laser spot size, is 1-1.5 μm. The capability of the technique is demonstrated by imaging the residual surface stress of a microcantilever together with the shape of the first 22 vibration modes. The vibration behavior is compared with rigorous finite element simulations. The technique is suitable for major improvements in the imaging of liquids, such as higher bandwidth and enhanced spatial resolution.

  12. Dynamics Analysis and Experiment of Vibrating Screen for Asphalt Mixing Equipment

    Directory of Open Access Journals (Sweden)



    Full Text Available A dynamics model of vibration screen for asphalt mixing equipment is established in order to investigate the working performance of the system, which combines the lumped parameter method and substructure method in this paper. In order to acquire accurate results, the spring support stiffness, bearing stiffness and torsional stiffness of connecting link are considered in this model. The mass and stiffness matrixes of link are transformed to the master nodes according to the substructure method. Then the part is combined with the whole dynamics model by support points. Furthermore, the differential equations of motion are given by the Newton Second Law, and it is solved by Newmark time integration method. The centroid trajectory of vibrating screen is computed. At the same time, the reaction force of support springs and bearings are also acquired. And the strength of the product can meet the requirements of design by simulations. A vibration experiment is executed in factory, and the dynamics model is validated by comparing the results.

  13. Simulation of Gas-Surface Dynamical Interactions (United States)


    surface. The substrate with lattice constant a is represented in a simple ball and spring picture. on the particular problem. Time-independent...παvwell , (26) Simulation of Gas-Surface Dynamical Interactions 4 - 10 RTO-EN-AVT-142 g E ad v mvc ∆ v’well vc cM Figure 4

  14. Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule (United States)

    Takayanagi, Toshiyuki; Suzuki, Kento; Yoshida, Takahiko; Kita, Yukiumi; Tachikawa, Masanori


    We present computational results of vibrationally enhanced positron annihilation in the e+ + HCN/DCN collisions within a local complex potential model. Vibrationally elastic and inelastic cross sections and effective annihilation rates were calculated by solving a time-dependent complex-potential Schrödinger equation under the ab initio potential energy surface for the positron attached HCN molecule, [HCN; e+], with multi-component configuration interaction level (Kita and Tachikawa, 2014). We discuss the effect of vibrational excitation on the positron affinities from the obtained vibrational resonance features.

  15. Vibrational characterization of different benzene phases on flat and vicinal Si(100) surfaces. (United States)

    Naydenov, Borislav; Widdra, Wolf


    Based on high-resolution electron energy loss spectroscopy and temperature-programmable desorption, benzene chemisorption on vicinal and nominally flat Si(100) surfaces has been studied for various adsorption, annealing, and site blocking treatments. Three different chemisorbed benzene (C6H6 and C6D6) phases with distinct thermal desorption characteristics and different vibrational spectra have been separated and characterized on both substrates. All three phases are identified as 1,4-cyclohexadiene-like structures with butterfly geometry. Whereas the dominant phase is di-sigma bonded to the two Si atoms of a single Si-Si dimer, the benzene orientation (double bond orientation) in the other phases is rotated. Di-sigma bonding to Si atoms of adjacent Si-Si dimer for the latter cases is most likely. Coverage and temperature dependent conversions between the different phases have been addressed by vibrational spectroscopy.

  16. Ab initio potential energy surface and vibration-rotation energy levels of beryllium monohydroxide. (United States)

    Koput, Jacek


    The accurate potential energy surface of beryllium monohydroxide, BeOH, in its ground electronic state X 2A' has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The higher-order electron correlation, scalar relativistic, and adiabatic effects were taken into account. The BeOH molecule was confirmed to be bent at equilibrium, with the BeOH angle of 141.2° and the barrier to linearity of 129 cm-1 . The vibration-rotation energy levels of the BeOH and BeOD isotopologues were predicted using a variational approach and compared with recent experimental data. The results can be useful in a further analysis of high-resolution vibration-rotation spectra of these interesting species. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  17. Vibration-rotation alchemy in acetylene (12C2H2), at low vibrational excitation: From high resolution spectroscopy to fast intramolecular dynamics


    Perry, David; Miller, Anthony; AMYAY, Badr; Fayt, André; Herman, Michel


    Abstract The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), with up to 8,600 cm-1 of vibrational energy This comparison is based on the extensive and reliable knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision (B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thievin, B. Rowe, and R. Georges, J. Chem. Phys. 131 (2009) 114301-11431...

  18. Effects of surface topography and vibrations on wetting: Superhydrophobicity, icephobicity and corrosion resistance (United States)

    Ramachandran, Rahul

    Concrete and metallic materials are widely used in construction and water industry. The interaction of both these materials with water and ice (or snow) produces undesirable results and is therefore of interest. Water that gets absorbed into the pores of dry concrete expands on freezing and can lead to crack formation. Also, the ice accretion on concrete surfaces such as roadways can have disastrous consequence. Metallic components used in the water industry undergo corrosion due to contact with aqueous corrosive solutions. Therefore, it is desirable to make concrete water/ice-repellent, and to make metallic surfaces corrosion-resistant. Recent advances in micro/nanotechnology have made it possible to design functional micro/nanostructured surfaces with micro/nanotopography providing low adhesion. Some examples of such surfaces are superhydrophobic surfaces, which are extremely water repellent, and icephobic surfaces, which have low ice adhesion, repel incoming water droplets before freezing, or delay ice nucleation. This dissertation investigates the effects of surface micro/nanotopography and small amplitude fast vibrations on the wetting and adhesion of concrete with the goal of producing hydrophobic and icephobic concrete, and on the wetting of metallic surfaces to prevent corrosion. The relationship between surface micro/nanotopography and small fast vibrations is established using the method of separation of motions. Both these small scale effects can be substituted by an effective force or energy. The structure-property relationships in materials and surfaces are established. Both vibrations as well as surface micro/nanopatterns can affect wetting properties such as contact angle and surface free energy. Hydrophobic engineered cementitious composite samples are produced by controlling their surface topography and surface free energy. The surface topography is controlled by varying the concrete mixture composition. The surface free energy of concrete is

  19. Simultaneous Measurements of the Vehicle, Track, and Soil Vibrations at a Surface, Bridge, and Tunnel Railway Line

    Directory of Open Access Journals (Sweden)

    Lutz Auersch


    Full Text Available A complex measuring campaign has been performed including the simultaneous measurement of vehicle, track, and soil vibrations during train runs at 16, 25, 40, 63, 80, 100, 125, 140, and 160 km/h and impulse measurements of the passenger car, three track sections, and the soil. A ballast track on the soil surface and on a concrete bridge has been investigated as well as a slab track in a tunnel. The evaluation and comparison of all these data show a generally good agreement for all components if the strong low- and high-frequency cut-off characteristics of the layered and damped soil are incorporated. There is a strong causal correlation between the vehicle and the soil by the dynamic excitation forces and a weak relation between the track and the soil by the axle-sequence spectrum of the train. However, the similarity between the axle-impulse spectrum observed at the track and the spectra of the ground vibration leads to the special excitation component of “scattered axle impulses” which is predominant at the far field points of the soil.

  20. On the Vibrational Behavior of Graphynes and Its Family: a Molecular Dynamics Investigation (United States)

    Rouhi, Saeed; Ghasemi, Ali; Salmalian, Kaveh


    Molecular dynamics (MD) simulation is used to investigate the vibrational behavior of γ-graphyne and its family. Five different nanosheet types including graphyne, graphdiyne, 3-graphyne, 4-graphyne, and 5-graphyne are considered for investigation. The fundamental natural frequencies of armchair and zigzag nanosheets with different geometrical sizes under different boundary conditions are computed. It is shown that increasing the size of γ-graphyne results in decreasing the natural frequency. Comparing the vibrational behavior of armchair and zigzag nanosheets, it is shown that for large nanosheets, the effect of atomic structure on the fundamental natural frequency can be neglected. Besides, it is represented that increasing the number of acetylene links connecting neighboring hexagons in the structure of nanosheets leads to decreasing the frequency.

  1. Nonlocal strain gradient theory calibration using molecular dynamics simulation based on small scale vibration of nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Mehralian, Fahimeh [Mechanical Engineering Department, Shahrekord University, Shahrekord (Iran, Islamic Republic of); Tadi Beni, Yaghoub, E-mail: [Faculty of Engineering, Shahrekord University, Shahrekord (Iran, Islamic Republic of); Karimi Zeverdejani, Mehran [Mechanical Engineering Department, Shahrekord University, Shahrekord (Iran, Islamic Republic of)


    Featured by two small length scale parameters, nonlocal strain gradient theory is utilized to investigate the free vibration of nanotubes. A new size-dependent shell model formulation is developed by using the first order shear deformation theory. The governing equations and boundary conditions are obtained using Hamilton's principle and solved for simply supported boundary condition. As main purpose of this study, since the values of two small length scale parameters are still unknown, they are calibrated by the means of molecular dynamics simulations (MDs). Then, the influences of different parameters such as nonlocal parameter, scale factor, length and thickness on vibration characteristics of nanotubes are studied. It is also shown that increase in thickness and decrease in length parameters intensify the effect of nonlocal parameter and scale factor.

  2. Nonlocal strain gradient theory calibration using molecular dynamics simulation based on small scale vibration of nanotubes (United States)

    Mehralian, Fahimeh; Tadi Beni, Yaghoub; Karimi Zeverdejani, Mehran


    Featured by two small length scale parameters, nonlocal strain gradient theory is utilized to investigate the free vibration of nanotubes. A new size-dependent shell model formulation is developed by using the first order shear deformation theory. The governing equations and boundary conditions are obtained using Hamilton's principle and solved for simply supported boundary condition. As main purpose of this study, since the values of two small length scale parameters are still unknown, they are calibrated by the means of molecular dynamics simulations (MDs). Then, the influences of different parameters such as nonlocal parameter, scale factor, length and thickness on vibration characteristics of nanotubes are studied. It is also shown that increase in thickness and decrease in length parameters intensify the effect of nonlocal parameter and scale factor.

  3. Vibration-rotation alchemy in acetylene (12C2H2), ? at low vibrational excitation: from high resolution spectroscopy to fast intramolecular dynamics (United States)

    Perry, David S.; Miller, Anthony; Amyay, Badr; Fayt, André; Herman, Michel


    The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), ? with up to 8600 cm-1 of vibrational energy. This comparison is based on the extensive and reliable knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision [B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thiévin, B. Rowe, and R. Georges, J. Chem. Phys. 131, 114301 (2009)]. Simulated intensity borrowing features in high resolution absorption spectra and predicted survival probabilities in intramolecular vibrational redistribution (IVR) are first investigated for the v 4 + v 5 and v 3 bright states, for J = 2, 30 and 100. The dependence of the results on the rotational quantum number and on the choice of vibrational bright state reflects the interplay of three kinds of off-diagonal resonances: anharmonic, rotational l-type, and Coriolis. The dynamical quantities used to characterize the calculated time-dependent dynamics are the dilution factor φ d, the IVR lifetime τ IVR , and the recurrence time τ rec. For the two bright states v 3 + 2v 4 and 7v 4, the collisionless dynamics for thermally averaged rotational distributions at T = 27, 270 and 500 K were calculated from the available spectroscopic data. For the 7v 4 bright state, an apparent irreversible decay of is found. In all cases, the model Hamiltonian allows a detailed calculation of the energy flow among all of the coupled zeroth-order vibration-rotation states.

  4. Comparison of interionic/intermolecular vibrational dynamics between ionic liquids and concentrated electrolyte solutions. (United States)

    Fujisawa, Tomotsumi; Nishikawa, Keiko; Shirota, Hideaki


    In this study, we have compared the interionic/intermolecular vibrational dynamics of ionic liquids (ILs) and concentrated electrolyte solutions measured by femtosecond optically heterodyne-detected Raman-induced Kerr effect spectroscopy. A typical anion in ILs, bis(trifluoromethanesulfonyl)amide ([NTf(2)](-)), has been chosen as the anion for the sample ILs and concentrated electrolyte solutions. ILs used in this study are 1-butyl-3-methylimidazolium, 1-butylpyridinium, N-butyl-N,N,N-triethylammonium, and 1-butyl-1-methylpyrrolidinium with [NTf(2)](-). Li[NTf(2)] solutions (approximately 3.3 M) of water, methanol, propylene carbonate, and poly(ethylene glycol) have been selected as control samples. Kerr transients of the ILs and electrolyte solutions show intra- and interionic/intermolecular vibrational dynamics followed by slow picosecond overdamped relaxation. Fourier transform Kerr spectra have shown a difference in the relative intensities of intraionic vibrational bands of [NTf(2)](-) (280-350 cm(-1)) between the ILs and electrolyte solutions. The origin of the difference is attributed to the change in the conformational equilibrium between cisoid and transoid forms of [NTf(2)](-), which is caused by a favorable stabilization of dipolar cisoid form due to Li(+) and dipolar solvent molecules in the electrolyte solutions. Low-frequency Kerr spectra (0-200 cm(-1)) exhibit unique features with the variation of cation and solvent species. The aromatic ILs have a prominent high-frequency librational motion at about 100 cm(-1) in contrast to the case for the nonaromatic ones. The common structure of the spectra observed at about 20 cm(-1) likely comes from an interionic motion of [NTf(2)](-). The nonaromatic ILs allow a fair comparison with the electrolyte solutions of propylene carbonate and poly(ethylene glycol) because of the structural similarities. The comparison based on the first moment of the interionic/intermolecular vibrational spectrum suggests the

  5. Identification of surface species by vibrational normal mode analysis. A DFT study (United States)

    Zhao, Zhi-Jian; Genest, Alexander; Rösch, Notker


    Infrared spectroscopy is an important experimental tool for identifying molecular species adsorbed on a metal surface that can be used in situ. Often vibrational modes in such IR spectra of surface species are assigned and identified by comparison with vibrational spectra of related (molecular) compounds of known structure, e. g., an organometallic cluster analogue. To check the validity of this strategy, we carried out a computational study where we compared the normal modes of three C2Hx species (x = 3, 4) in two types of systems, as adsorbates on the Pt(111) surface and as ligands in an organometallic cluster compound. The results of our DFT calculations reproduce the experimental observed frequencies with deviations of at most 50 cm-1. However, the frequencies of the C2Hx species in both types of systems have to be interpreted with due caution if the coordination mode is unknown. The comparative identification strategy works satisfactorily when the coordination mode of the molecular species (ethylidyne) is similar on the surface and in the metal cluster. However, large shifts are encountered when the molecular species (vinyl) exhibits different coordination modes on both types of substrates.

  6. Davisson-Germer Prize Talk: Surface vibrations of adsorbates on Si(111): From small clusters to infinite lattices (United States)

    Raghavachari, Krishnan


    Organic functionalization of semiconductor surfaces is a growing research area that offers the possibility of molecular level control of surface features and tailored electronic properties. In this work, quantum chemical cluster calculations are used in conjunction with surface vibrational spectroscopy to determine the structures of functionalized Si(111) surfaces. Interestingly, the interpretation of these spectra even for simple adsorbates is not straightforward. In the limit of high coverage, most calculations using small cluster models lack the long range coupling of the real surface that is required to make definitive assignments. In order to understand the relationship between clusters and infinite periodic vibrations, we have investigated the geometries and harmonic vibrational frequencies of the methyl, acetylenyl, methylacetylenyl, hydrogen, deuterium and chlorine functionalized Si(111) surfaces. From a careful analysis of these systems, we have derived a technique where the collective vibrational modes corresponding to the vibrations of the infinite periodic system can be derived from relatively small cluster models. The calculated frequencies are in good agreement with available experimental values and yield novel insights about the coupling between low frequency adsorbate frequencies and surface phonons. The efficacy of this approach for surfaces of varying adsorbate coverage and the prediction of novel frequency shifts will be discussed along with more complex systems.

  7. Vibration of the soil caused by a vehicle moving over the randomly uneven surface of a slab track


    Grundmann, H.;Lenz, St.


    A vehicle which passes an uneven surface of a slab track causes vibrations of the whole system: the vehicle, the slab track and the subsoil. For a given random unevenness ?w of the slab track surface, covariances of the soil surface motion are calculated.

  8. Dynamic surface resistance model of IPMC (United States)

    Pugal, D.; Aabloo, A.; Kim, K. J.


    Studies have shown that electrical parameters such as voltage drop and surface resistance are in correlation with curvature of IPMC. The electrical current in the surface of an IPMC could be calculated from the movement of the counter ions inside the polymer backbone of the IPMC. By using FEM we can calculate voltage drop in the platinum electrodes along the IPMC sheet. To get the relation between the voltage drop and current density, we use Ramo-Shockley theorem. The calculated voltage could again be applied as an input to the base model to calculate the curvature. This results in the Finite Element Model of an IPMC, which could be used for simulating basic actuation of an IPMC and furthermore, dynamic voltage changes on the electrodes. The current paper proposes a dynamical model of an IPMC with surface resistance taken into account. Also the voltage drop along the surface and overall currents are studied.

  9. Adsorption and Vibrational Study of Folic Acid on Gold Nanopillar Structures Using Surface-enhanced Raman Scattering Spectroscopy

    DEFF Research Database (Denmark)

    Castillo, John J.; Rindzevicius, Tomas; Rozo, Ciro E.


    on the nanopillars within the high electromagnetic field areas. The adsorption behaviour of folic acid and the band assignment of the main vibrations together with the optimized geometry of folic acid and folic acid in the presence of a cluster of 10 gold atoms were assessed using the density functional theory (B3......This paper presents a study of adsorption and vibrational features of folic acid, using surface-enhanced Raman scattering (SERS). A gold-capped silicon nanopillar (Au NP) with a height of 600 nm and a width of 120 nm was utilized to study the vibrational features of FA molecules adsorbed......LYP(6-31G(d))) and the scalar relativistic effective core potential with a double-zeta basis set (LANL2DZ). The vibrations obtained from the solid-state folic acid and the folic acid on a gold cluster were in accordance with those observed experimentally. The analysis of the main vibrations indicated...

  10. Numerical Investigation on Wheel-Rail Dynamic Vibration Excited by Rail Spalling in High-Speed Railway

    Directory of Open Access Journals (Sweden)

    Kaiyun Wang


    Full Text Available Spalling in contact surface of rail is a typical form of rolling contact fatigue, which is a difficult problem to solve in railway. Once the spalling occurs in the rail, the wheel-rail dynamic interaction will become more severe. The wheel-rail dynamic interaction is investigated based on the theory of vehicle-track coupled dynamics in this paper, where the excitation modes of the rail spalling failure are taken into consideration for high-speed wheel-rail system. A modified excitation model of rail spalling failure is proposed. It can enable the investigations on two kinds of excitation modes in wheel-rail system due to the rail spalling, including the pulse and the harmonic excitation modes. The excitation mode can be determined by the ratio of the spalling length to its critical length. Thus, the characteristics of wheel-rail dynamic vibration excited by two kinds of excitation are simulated in detail. Consequently, the limited value of the spalling length is suggested for high-speed railway.

  11. Reaction dynamics of small molecules at metal surfaces

    CERN Document Server

    Samson, P A


    directed angular distributions suggest the influence of a trapping mechanism, recombining molecules scattering through a molecularly adsorbed state, with a transition state of large d sub N sub N responsible for the product vibrational excitation. Although N sub 2 dissociation on Fe(100) forms a simple overlayer structure, on Fe(110), molecular chemisorption does not occur at or above room temperature and the sticking is extremely small (approx 10 sup - sup 6 to 10 sup - sup 7). Activated nitrogen bombardment can be used to prepare a 'surface nitride' with a structure related to the geometry of bulk Fe sub 4 N. Scanning tunnelling microscopy yields atomic scale features that cannot be explained by simple overlayers. It is proposed that the uppermost iron layer reconstructs to generate quasi-octahedral sites between the top two layers, with sub-surface nitrogen in these sites forming a model for the 'surface nitride' structure. The dissociation-desorption dynamics of D sub 2 upon the Sn/Pt(111) surface alloy a...

  12. Chemical Dynamics at Surfaces of Metal Nanomaterials (United States)


    method to determine 3D molecular structures One of the major problems in experimentally studying heterogeneous catalysis is the lack of tools...the determinations of molecular structures and dynamics on the surfaces of metal nanomaterials – the critical component of heterogeneous catalysts...for the determinations of molecular structures on the surfaces of metal nanomaterials. Practical catalysts, e.g. oxide-supported metal clusters, are

  13. Gold micro- and nano-particles for surface enhanced vibrational spectroscopy of pyridostigmine bromide

    DEFF Research Database (Denmark)

    Dolgov, Leonid; Fesenko, Olena; Kavelin, Vladyslav


    Triangular gold microprisms and spherical silica nanoparticles with attached gold nano-islands were examined as an active nanostructures for the surface enhanced Raman and infrared spectroscopy. These particles were probed for the detection of pyridostigmine bromide as a safe analog of military...... compound sarin. Raman and infrared spectral bands of the pyridostigmine bromide were measured. Detailed correlation of obtained spectral bands with specific vibrations in pyridostigmine bromide was done. Silica nanoparticles with attached gold nano-islands showed more essential enhancement of the Raman...

  14. Mode pattern of internal flow in a water droplet on a vibrating hydrophobic surface. (United States)

    Kim, Hun; Lim, Hee-Chang


    The objective of this study is to understand the mode pattern of the internal flow in a water droplet placed on a hydrophobic surface that periodically and vertically vibrates. As a result, a water droplet on a vibrating hydrophobic surface has a typical shape that depends on each resonance mode, and, additionally, we observed a diversified lobe size and internal flows in the water droplet. The size of each lobe at the resonance frequency was relatively greater than that at the neighboring frequencies, and the internal flow of the nth order mode was also observed in the flow visualization. In general, large symmetrical flow streams were generated along the vertical axis in each mode, with a large circulating movement from the bottom to the top, and then to the triple contact line along the droplet surface. In contrast, modes 2 and 4 generated a Y-shaped flow pattern, in which the flow moved to the node point in the lower part of the droplet, but modes 6 and 8 had similar patterns, with only a little difference. In addition, as a result of the PIV measurement, while the flow velocity of mode 4 was faster than that of model 2, those of modes 6 and 8 were almost similar.

  15. Vibration reduction of beams under successive traveling loads by means of linear and nonlinear dynamic absorbers (United States)

    Samani, Farhad S.; Pellicano, Francesco


    The goal of the present work is to assess the performances of dynamic vibration absorbers (DVA) in suppressing the vibrations of a simply supported beam subjected to an infinite sequence of regularly spaced concentrated moving loads. In particular, several types of DVA are considered: linear, cubic, higher odd-order monomials and piecewise linear stiffness; linear, cubic and linear-quadratic viscous damping. The purpose is to clarify if nonlinear DVAs show improvements with respect to the classical linear devices. The dynamic scenario is deeply investigated in a wide range of operating conditions, spanning the parameter space of the DVA (damping, stiffness). Nonlinear stiffness can lead to complex dynamics such as quasi-periodic, chaotic and sub-harmonic responses; moreover, acting on the stiffness nonlinearity no improvement is found with respect to the linear DVA. A nonlinear non-symmetric dissipation in the DVA leads to a great reduction of the beam response, the reduction is larger with respect to the linear DVA.

  16. Dynamics modeling and vibration analysis of a piezoelectric diaphragm applied in valveless micropump (United States)

    He, Xiuhua; Xu, Wei; Lin, Nan; Uzoejinwa, B. B.; Deng, Zhidan


    This paper presents the dynamical model involved with load of fluid pressure, electric-solid coupling simulation and experimental performance of the piezoelectric diaphragm fabricated and applied in valveless micropump. The model is based on the theory of plate-shell with small deflection, considering the two-layer structure of piezoelectric ceramic and elastic substrate. The high-order non-homogeneous vibration equation of the piezoelectric diaphragm, derived in the course of the study, was solved by being divided into a homogeneous Bessel equation and a non-homogeneous static equation according to the superposition principle. The amplitude of the piezoelectric diaphragm driven by sinusoidal voltage against the load of fluid pressure was obtained from the solution of the vibration equation. Also, finite element simulation of electric-solid coupling between displacement of piezoelectric diaphragm due to an applied voltage and resulting deformation of membrane was considered. The simulation result showed that the maximum deflection of diaphragm is 9.51 μm at a quarter cycle time when applied a peak-to-peak voltage of 150VP-P with a frequency of 90 Hz, and the displacement distribution according to the direction of the radius was demonstrated. Experiments were performed to verify the prediction of the dynamic modeling and the coupling simulation, the experimental data showed a good agreement with the dynamical model and simulation.

  17. Mastoid vibration affects dynamic postural control during gait in healthy older adults (United States)

    Chien, Jung Hung; Mukherjee, Mukul; Kent, Jenny; Stergiou, Nicholas


    Vestibular disorders are difficult to diagnose early due to the lack of a systematic assessment. Our previous work has developed a reliable experimental design and the result shows promising results that vestibular sensory input while walking could be affected through mastoid vibration (MV) and changes are in the direction of motion. In the present paper, we wanted to extend this work to older adults and investigate how manipulating sensory input through mastoid vibration (MV) could affect dynamic postural control during walking. Three levels of MV (none, unilateral, and bilateral) applied via vibrating elements placed on the mastoid processes were combined with the Locomotor Sensory Organization Test (LSOT) paradigm to challenge the visual and somatosensory systems. We hypothesized that the MV would affect sway variability during walking in older adults. Our results revealed that MV significantly not only increased the amount of sway variability but also decreased the temporal structure of sway variability only in anterior-posterior direction. Importantly, the bilateral MV stimulation generally produced larger effects than the unilateral. This is an important finding that confirmed our experimental design and the results produced could guide a more reliable screening of vestibular system deterioration.

  18. Dynamic damping of vibrations of technical object with two degrees of freedom (United States)

    Khomenko, A. P.; Eliseev, S. V.; Artyunin, A. I.


    Approach to the solution of problems of dynamic damping for the technical object with two degrees of freedom on the elastic supports is developed. Such tasks are typical for the dynamics of technological vibrating machines, machining machine tools and vehicles. The purpose of the study is to justify the possibility of obtaining regimes of simultaneous dynamic damping of oscillations in two coordinates. The achievement of the goal is based on the use of special devices for the transformation of motion, introduced parallel to the elastic element. The dynamic effect is provided by the possibility of changing the relationships between the reduced masses of devices for transforming motion. The method of structural mathematical modeling is used, in which the mechanical oscillatory system is compared, taking into account the principle of dynamic analogies, the dynamically equivalent structural diagram of the automatic control system. The concept of transfer functions of systems interpartial relations and generalized ideas about the partial frequencies and frequencies dynamic damping is applied. The concept of a frequency diagram that determines the mutual distribution of graphs of frequency characteristics in the interaction of the elements of the system is introduced.

  19. Optimisation of dynamic vibration absorbers to minimise kinetic energy and maximise internal power dissipation


    Zilletti, Michele; Elliott, Stephen J.; Rustighi, Emiliano


    The tuning of a dynamic vibration absorber is considered such that either the kinetic energy of the host structure is minimised or the power dissipation within the absorber is maximised. If the host structure is approximated as a damped single degree of freedom, the optimal values for the ratio of the absorber's natural frequency to the host structure and the optimal damping ratio of the absorber are shown to be the same whether the kinetic energy of the host structure is minimised or the pow...

  20. Dynamic air layer on textured superhydrophobic surfaces

    KAUST Repository

    Vakarelski, Ivan Uriev


    We provide an experimental demonstration that a novel macroscopic, dynamic continuous air layer or plastron can be sustained indefinitely on textured superhydrophobic surfaces in air-supersaturated water by a natural gas influx mechanism. This type of plastron is an intermediate state between Leidenfrost vapor layers on superheated surfaces and the equilibrium Cassie-Baxter wetting state on textured superhydrophobic surfaces. We show that such a plastron can be sustained on the surface of a centimeter-sized superhydrophobic sphere immersed in heated water and variations of its dynamic behavior with air saturation of the water can be regulated by rapid changes of the water temperature. The simple experimental setup allows for quantification of the air flux into the plastron and identification of the air transport model of the plastron growth. Both the observed growth dynamics of such plastrons and millimeter-sized air bubbles seeded on the hydrophilic surface under identical air-supersaturated solution conditions are consistent with the predictions of a well-mixed gas transport model. © 2013 American Chemical Society.

  1. Changing Emulsion Dynamics with Heterogeneous Surface Wettability (United States)

    Tsai, Peichun Amy; Meng, Qiang; Zhang, Yali; Li, Jiang; Lammertink, Rob; Chen, Haosheng


    We elucidate the effect of heterogeneous surface wettability on the morphology and dynamics of microfluidic emulsions, generated by a co-flowing device. We first design a useful methodology of modifying a micro-capillary with desired heterogeneous wettability, such as alternating hydrophilic and hydrophobic regions. Subsequently, the effects of flow rates and heterogeneous wettability on the emulsion morphology and motion in the micro-capillary are investigated. Our experimental data reveal a universal critical time scale of advective emulsions, above which the microfluidic emulsions remain intact, whereas below this time-scale emulsions become adhesive or inverse. A simple model based on a force balance can be used to explain this critical transition. These results show a control of emulsion dynamics by tuning the droplet size and the Capillary number, the ratio of viscous to surface effects, with heterogeneous surface wettability.

  2. Modeling the Vibrational Dynamics and Nonlinear Infrared Spectra of Coupled Amide I and II Modes in Peptides

    NARCIS (Netherlands)

    Dijkstra, Arend G.; Jansen, Thomas la Cour; Knoester, Jasper


    The amide vibrational modes play an important role in energy transport and relaxation in polypeptides and proteins and provide us with spectral markers for structure and structural dynamics of these macromolecules. Here, we present a detailed model to describe the dynamic properties of the amide I

  3. Collective excitations in liquid DMSO : FIR spectrum, Low frequency vibrational density of states and ultrafast dipolar solvation dynamics


    Hazra, Milan; Bagchi, Biman


    Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime. For DMSO, collective excitations as well as single molecule stretches and bends have been measured by different kinds of experiments such as OHD-RIKES and terahertz spectroscopy. In the present work we investigate the intermolecular vibrational spectrum of DMSO through three different computat...

  4. Calculation of the vibration properties of the Pd/Au (111 ordered surface alloy in its stable domain

    Directory of Open Access Journals (Sweden)

    Tigrine R.


    Full Text Available In the present paper, a calculation is presented for the vibration properties of the ordered surface alloy alloy Au(111 − (√3×√3R30° − Pd, which is a stable system in the temperature range of 500K to 600K. This surface alloy is formed by depositing Pd atoms onto the Au(111surface, and annealing at higher temperatures. The matching theory is applied to calculate the surface phonons and local vibration densities of states (LDOS for the clean Au (111 surface, and for the Au(111 − (√3×√3R30° − Pd surface alloy. Our theoretical results for the surface phonon branches of the clean Au (111 surface compare favorably with previous ab initio results and experimental data. In contrast, there are no previous results for the vibrational LDOS for the atomic Au site in a clean Au (111 surface, or results for the surface phonons and vibration spectra for the surface alloy. The surface phonons are calculated for the clean Au (111 surface and the ordered surface alloy along three directions of high symmetry, namely, ΓΜ¯, MML:MK¯ $overline {Gamma {m M}} ,{m{ }}overline {{m{MK}}} $ , and KΓ¯ $overline {KGamma } $ . The phonon branches are strongly modified from the Au (111 surface to the surface alloy. In particular a remarkable change takes place for the LDOS between the clean Au (111 surface and the surface alloy, which may find its origin in the charge transfer from Au atoms to Pd atoms.

  5. Ultrafast vibrational energy transfer at the water/air interface revealed by two-dimensional surface vibrational spectroscopy

    NARCIS (Netherlands)

    Zhang, Z.; Piatkowski, L.; Bakker, H.J.; Bonn, M.


    Water is very different from liquids of similar molecular weight, and one of its unique properties is the very efficient transfer of vibrational energy between molecules, which arises as a result of strong dipole-dipole interactions between the O-H oscillators. Although we have a sound understanding

  6. Vibrational dynamics (IR, Raman, NRVS) and DFT study of new antitumor tetranuclearstannoxanecluster, Sn(IV)$-$oxo$-${di$-$o$-$vanillin} dimethyl dichloride

    Energy Technology Data Exchange (ETDEWEB)

    Arjmand, F. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Sharma, S. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Usman, M. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Leu, B. M. [Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Hu, M. Y. [Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Toupet, L. [Univ. de Rennes, Rennes (France). Inst. de Physique de Rennes; Gosztola, David J. [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Tabassum, S. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry


    The vibrational dynamics of a newly synthesized tetrastannoxane was characterized with a combination of experimental (Raman, IR and tin-based nuclear resonance vibrational spectroscopy) and computational (DFT/B3LYP) methods, with an emphasis on the vibrations of the tin sites. The cytotoxic activity revealed a significant regression selectively against the human pancreatic cell lines.

  7. Vortex dynamics in nonlinear free surface flows (United States)

    Curtis, Christopher W.; Kalisch, Henrik


    The two-dimensional motion of point vortices in an inviscid fluid with a free surface and an impenetrable bed is investigated. The work is based on forming a closed system of equations for surface variables and vortex positions using a variant of the Ablowitz, Fokas, and Musslimani formulation [M. J. Ablowitz, A. S. Fokas, and Z. H. Musslimani, J. Fluid Mech. 562, 313-343 (2006)] of the water-wave free-surface problem. The equations are approximated with a dealiased spectral method making use of a high-order approximation of the Dirichlet-Neumann operator and a high-order time-stepping scheme. Numerical simulations reveal that the combination of vortex motion and solid bottom boundary yields interesting dynamics not seen in the case of vortex motion in an infinitely deep fluid. In particular, strong deformations of the free surface, including non-symmetric surface profiles and regions of large energy concentration, are observed. Our simulations also uncover a rich variety of vortex trajectories including orbiting and nearly parallel patterns of motion. The dynamics of the free surface and of the point vortices are strongly influenced by the initial placement and polarity of the vortices. The method put forward here is flexible enough to handle a large number of vortices and may easily be extended to include the effects of varying bathymetry, stratification, and background shear currents.

  8. Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies (United States)

    Lee, Timothy J.; Dateo, Christopher E.; Martin, Jan M. L.; Taylor, Peter R.; Langhoff, Stephen R. (Technical Monitor)


    Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

  9. Vibrational properties of the Au-(√{3 }×√{3 } )/Si(111) surface reconstruction (United States)

    Halbig, B.; Liebhaber, M.; Bass, U.; Geurts, J.; Speiser, E.; Räthel, J.; Chandola, S.; Esser, N.; Krenz, M.; Neufeld, S.; Schmidt, W. G.; Sanna, S.


    The vibrational properties of the Au-induced (√{3 }×√{3 })R 30∘ reconstruction of the Si(111) surface are investigated by polarized surface Raman spectroscopy and density-functional theory. The Raman measurements are performed in situ at room temperature as well as 20 K, and they reveal the presence of vibrational eigenmodes in the spectral range from 20 to 450 cm-1. In particular, two peaks of E symmetry at 75 and 183 cm-1 dominate the spectra. No substantial difference between room- and low-temperature spectra is observed, suggesting that the system does not undergo a phase transition down to 20 K. First-principles calculations are performed based on the structural models discussed in the literature. The thermodynamically stable conjugate honeycomb-chained-trimer model (CHCT) [Surf. Sci. 275, L691 (1992), 10.1016/0039-6028(92)90785-5] leads to phonon eigenvalues compatible with the experimental observations in the investigated spectral range. On the basis of the phonon eigenfrequencies, symmetries, and Raman intensities, we assign the measured spectral features to the calculated phonon modes. The good agreement between measured and calculated modes provides a strong argument in favor of the CHCT model.

  10. Surface recombination of oxygen atoms in O2 plasma at increased pressure: II. Vibrational temperature and surface production of ozone (United States)

    Lopaev, D. V.; Malykhin, E. M.; Zyryanov, S. M.


    Ozone production in an oxygen glow discharge in a quartz tube was studied in the pressure range of 10-50 Torr. The O3 density distribution along the tube diameter was measured by UV absorption spectroscopy, and ozone vibrational temperature TV was found comparing the calculated ab initio absorption spectra with the experimental ones. It has been shown that the O3 production mainly occurs on a tube surface whereas ozone is lost in the tube centre where in contrast the electron and oxygen atom densities are maximal. Two models were used to analyse the obtained results. The first one is a kinetic 1D model for the processes occurring near the tube walls with the participation of the main particles: O(3P), O2, O2(1Δg) and O3 molecules in different vibrational states. The agreement of O3 and O(3P) density profiles and TV calculated in the model with observed ones was reached by varying the single model parameter—ozone production probability (\\gamma_{O_{3}}) on the quartz tube surface on the assumption that O3 production occurs mainly in the surface recombination of physisorbed O(3P) and O2. The phenomenological model of the surface processes with the participation of oxygen atoms and molecules including singlet oxygen molecules was also considered to analyse \\gamma_{O_{3}} data obtained in the kinetic model. A good agreement between the experimental data and the data of both models—the kinetic 1D model and the phenomenological surface model—was obtained in the full range of the studied conditions that allowed consideration of the ozone surface production mechanism in more detail. The important role of singlet oxygen in ozone surface production was shown. The O3 surface production rate directly depends on the density of physisorbed oxygen atoms and molecules and can be high with increasing pressure and energy inputted into plasma while simultaneously keeping the surface temperature low enough. Using the special discharge cell design, such an approach opens up the

  11. Dynamic wetting on anisotropic patterned surfaces (United States)

    Do-Quang, Minh; Wang, Jiayu; Nita, Satoshi; Shiomi, Junichiro; Amberg, Gustav; Physiochemical fluid mechanics Team; Maruyama-Chiashi Laboratory Team


    Dynamic wetting, as occurs when a droplet of a wetting liquid is brought in contact with a dry solid, is important in various engineering processes, such as printing, coating, and lubrication. Our overall aim is to investigate if and how the detailed properties of the solid surface influence the dynamics of wetting. We have recently quantified the hindering effect of fairly isotropic micron-sized patterns on the substrate. Here we will study highly anisotropic surfaces, such as parallel grooves, either perpendicular or parallel to an advancing contact line. This is done by detailed phase field simulations and experiments on structured silicon surfaces. The dynamic wetting behavior of drops on the grooved surfaces is governed by the combined interplay of the wetting line friction and the internal viscous dissipation. Influence of roughness is quantified in terms of the energy dissipation rate at the contact line using the experiment-simulation combined analysis. The energy dissipation of the contact line at the different part of the groove will be discussed. The performance of the model is assessed by comparing its predictions with the experimental data. This work was financially supported in part by, the Japan Society for the Promotion of Science (J.W., S.N., and J.S) and Swedish Governmental Agency for Innovation Systems (M.D.-Q. and G.A).

  12. Influence of surface micro-beams with large deflection on the resonance frequency of a quartz crystal resonator in thickness-shear mode vibrations

    Directory of Open Access Journals (Sweden)

    Chi Luo


    Full Text Available We study the dynamic behavior of a quartz crystal resonator (QCR in thickness-shear vibrations with the upper surface covered by an array of micro-beams (MBs under large deflection. Through taking into account the continuous conditions of shear force and bending moment at the interface of MBs/resonator, dependences of frequency shift of the compound QCR system versus material parameter and geometrical parameter are illustrated in detail for nonlinear and linear vibrations. It is found that the frequency shift produces a little right (left translation for increasing elastic modulus (length/radius ratio of MBs. Moreover, the frequency right (left translation distance caused by nonlinear deformation becomes more serious in the second-order mode than in the first-order one.

  13. Electron-Induced Vibrational Spectroscopy. A New and Unique Tool To Unravel the Molecular Structure of Polymer Surfaces

    NARCIS (Netherlands)

    Pireaux, J.J.; Gregoire, Ch.; Caudano, R.; Rei Vilar, M.; Brinkhuis, R.; Schouten, A.J.


    Among the surface-sensitive spectroscopies used to characterize clean and surface-modified polymers, one technique has rather recently emerged as a very promising complementary tool. High-resolution electron energy loss spectroscopy, or electron-induced vibrational spectroscopy, has potentially all

  14. Surface Damage Characteristics of BK7 Glass in Ultrasonic Vibration Machining Based on Scratching Experiment (United States)

    Rui, Gao; Hong-xiang, Wang; Jun-liang, Liu; Chu, Wang; Wen-jie, Zhai


    To further explore the material removal mechanism in ultrasonic vibration machining, a diamond Vickers indenter was used to carry out scratching experiment for BK7 glass specimen. The morphologies of scratches and removal mechanism of material were analysed under different conditions. The results showed that the damage mode of scratch was plastic deformation when the scratching depth was small enough, and no crack was observed. With increase of scratching depth, the intermittent and continuous scratches appeared in plastic removal area, and plastic flow phenomenon was obvious. With further increase of scratching depth, the median/radial cracks and lateral cracks were induced, and the material was removed by plastic flow and brittle-plastic mixed mode. When the indenter arrived at the brittle fracture removal area, cracks in scratched surface became denser, the lateral cracks extended from inside of material to workpiece surface, and the material was removed by brittle fracture.

  15. Design of three-element dynamic vibration absorber for damped linear structures (United States)

    Anh, N. D.; Nguyen, N. X.; Hoa, L. T.


    The standard type of dynamic vibration absorber (DVA) called the Voigt DVA is a classical model and has long been investigated. In the paper, we will consider an optimization problem of another model of DVA that is called three-element type DVA for damped primary structures. Unlike the standard absorber configuration, the three-element DVA contains two spring elements in which one is connected to a dashpot in series and the other is placed in parallel. There have been some studies on the design of the three-element DVA for undamped primary structures. Those studies have shown that the three-element DVA produces better performance than the Voigt DVA does. When damping is present at the primary system, to the best knowledge of the authors, there has been no study on the three-element dynamic vibration absorber. This work presents a simple approach to determine the approximate analytical solutions for the H∞ optimization of the three-element DVA attached to the damped primary structure. The main idea of the study is based on the criteria of the equivalent linearization method in order to replace approximately the original damped structure by an equivalent undamped one. Then the approximate analytical solution of the DVA's parameters is given by using known results for the undamped structure obtained. The comparisons have been done to verify the effectiveness of the obtained results.

  16. Study of V-OTDR stability for dynamic strain measurement in piezoelectric vibration (United States)

    Ren, Meiqi; Lu, Ping; Chen, Liang; Bao, Xiaoyi


    In a phase-sensitive optical-time domain reflectometry (Φ-OTDR) system, the challenge for dynamic strain measurement lies in large intensity fluctuations from trace to trace. The intensity fluctuation caused by stochastic characteristics of Rayleigh backscattering sets detection limit for the minimum strength of vibration measurement and causes the large measurement uncertainty. Thus, a trace-to-trace correlation coefficient is introduced to quantify intensity fluctuation of Φ-OTDR traces and stability of the sensor system theoretically and experimentally. A novel approach of measuring dynamic strain induced by various driving voltages of lead zirconate titanate (PZT) in Φ-OTDR is also demonstrated. Piezoelectric vibration signals are evaluated through analyzing peak values of fast Fourier transform spectra at the fundamental frequency and high-order harmonics based on Bessel functions. High trace-to-trace correlation coefficients varying from 0.824 to 0.967 among 100 measurements are obtained in experimental results, showing the good stability of our sensor system, as well as small uncertainty of measured peak values.

  17. Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2 + Ru(0001). (United States)

    Shakouri, Khosrow; Behler, Jörg; Meyer, Jörg; Kroes, Geert-Jan


    Ab initio molecular dynamics (AIMD) simulations enable the accurate description of reactive molecule-surface scattering especially if energy transfer involving surface phonons is important. However, presently, the computational expense of AIMD rules out its application to systems where reaction probabilities are smaller than about 1%. Here we show that this problem can be overcome by a high-dimensional neural network fit of the molecule-surface interaction potential, which also incorporates the dependence on phonons by taking into account all degrees of freedom of the surface explicitly. As shown for N2 + Ru(0001), which is a prototypical case for highly activated dissociative chemisorption, the method allows an accurate description of the coupling of molecular and surface atom motion and accurately accounts for vibrational properties of the employed slab model of Ru(0001). The neural network potential allows reaction probabilities as low as 10-5 to be computed, showing good agreement with experimental results.

  18. Spin Dynamics and Low Energy Vibrations: Insights from Vanadyl-Based Potential Molecular Qubits. (United States)

    Atzori, Matteo; Tesi, Lorenzo; Benci, Stefano; Lunghi, Alessandro; Righini, Roberto; Taschin, Andrea; Torre, Renato; Sorace, Lorenzo; Sessoli, Roberta


    Here we report the investigation of the magnetization dynamics of a vanadyl complex with diethyldithiocarbamate (Et2dtc(-)) ligands, namely [VO(Et2dtc)2] (1), in both solid-state and frozen solution. This showed an anomalous and unprecedentedly observed field dependence of the relaxation time, which was modeled with three contributions to the relaxation mechanism. The temperature dependence of the weight of the two processes dominating at low fields was found to well correlate with the low energy vibrations as determined by THz spectroscopy. This detailed experimental comparative study represents a fundamental step to understand the spin dynamics of potential molecular quantum bits, and enriches the guidelines to design molecule-based systems with enhanced quantum coherence.

  19. Multi-channel electronic and vibrational dynamics in polyatomic resonant high-order harmonic generation (United States)

    Ferré, A.; Boguslavskiy, A. E.; Dagan, M.; Blanchet, V.; Bruner, B. D.; Burgy, F.; Camper, A.; Descamps, D.; Fabre, B.; Fedorov, N.; Gaudin, J.; Geoffroy, G.; Mikosch, J.; Patchkovskii, S.; Petit, S.; Ruchon, T.; Soifer, H.; Staedter, D.; Wilkinson, I.; Stolow, A.; Dudovich, N.; Mairesse, Y.


    High-order harmonic generation in polyatomic molecules generally involves multiple channels of ionization. Their relative contribution can be strongly influenced by the presence of resonances, whose assignment remains a major challenge for high-harmonic spectroscopy. Here we present a multi-modal approach for the investigation of unaligned polyatomic molecules, using SF6 as an example. We combine methods from extreme-ultraviolet spectroscopy, above-threshold ionization and attosecond metrology. Fragment-resolved above-threshold ionization measurements reveal that strong-field ionization opens at least three channels. A shape resonance in one of them is found to dominate the signal in the 20–26 eV range. This resonance induces a phase jump in the harmonic emission, a switch in the polarization state and different dynamical responses to molecular vibrations. This study demonstrates a method for extending high-harmonic spectroscopy to polyatomic molecules, where complex attosecond dynamics are expected. PMID:25608712

  20. Dynamics and scaling properties for a one-dimensional impact system with two periodically vibrating walls (United States)

    Livorati, André L. P.


    We investigate the dynamics of a system composed of a particle suffering impacts between two heavy periodically vibrating walls. An original, nonlinear area preserving mapping is obtained. The control parameters of amplitude of perturbation and frequency of oscillation play an important role in the phase space, shaping the portion of chaotic seas, position of invariant curves and the amount of KAM islands. The study of the behavior of the root mean square velocity was made via analytical description and numerical simulations. We proposed scaling arguments to describe its dynamics and our results show remarkably good agreement between the theory and the simulations concerning a scaling invariance with respect to the control parameters. Also, an analysis of the diffusion coefficient confirms the validity of the scaling invariance, giving robustness to our modeling.

  1. FEL induced dynamics of small molecules on surfaces $N_{2}O$ on NaCl(1 0 0)

    CERN Document Server

    Redlich, Britta; Van der Meer, Alex F G; Von Helden, Gert; Zacharias, Helmut


    The infrared laser-induced desorption of N//2O condensed on the single crystal surface of NaCl(100) is studied. In investigations of the desorption process of molecules from surfaces as well as of the dynamics of vibrationally excited adsorbate systems, a selective excitation of specific molecular vibrations is desirable. The Free Electron Laser for Infrared eXperiments "FELIX" is providing rapidly tunable infrared radiation that is well suited for this kind of investigations. A comparison of the wavelength dependent desorption yield to the linear absorption spectrum shows that desorption of intact, neutral molecules occurs when FELIX is resonant with an infrared active mode of the molecules. An analysis of the time-of- flight spectra as well as the dependence of the desorption yield on the layer thickness, laser fluence and substrate temperature point towards a resonant heating mechanism. First measurements on the dynamics of the vibrationally excited adsorbate using pump-probe spectroscopy are presented.

  2. Ultrafast dynamics in iron tetracarbonyl olefin complexes investigated with two-dimensional vibrational spectroscopy. (United States)

    Panman, Matthijs R; Newton, Arthur C; Vos, Jannie; van den Bosch, Bart; Bocokić, Vladica; Reek, Joost N H; Woutersen, Sander


    The dynamics of iron tetracarbonyl olefin complexes has been investigated using two-dimensional infrared (2D-IR) spectroscopy. Cross peaks between all CO-stretching bands show that the CO-stretch modes are coupled, and from the cross-peak anisotropies we can confirm previous assignments of the absorption bands. From the pump-probe delay dependence of the diagonal peaks in the 2D-IR spectrum we obtain a correlation time of ∼3 ps for the spectral fluctuations of the CO-stretch modes. We observe a multi-exponential pump-probe delay dependence of the cross-peak intensities, with rate constants ranging from 0.1 ps(-1) to 0.6 ps(-1). To determine whether this delay dependence originates from fluxionality of the complex or from intramolecular vibrational relaxation (IVR), we modulate the free-energy barrier of fluxional rearrangement by varying the pi-backbonding capacities of the olefin ligand in two iron tetracarbonyl olefin complexes: Fe(CO)(4)(cinnamic acid) and Fe(CO)(4)(dimethyl fumarate). Since the pi-backbonding strongly influences the rate of fluxionality, comparing the dynamics in the two complexes allows us to determine to what extent the observed dynamics is caused by fluxionality. We conclude that on the time scale of our experiments (up to 100 ps) the cross-peak dynamics in the iron complexes is determined by intramolecular vibrational energy relaxation. Hence, in contrast to previously investigated irontricarbonyl and ironpentacarbonyl complexes, iron tetracarbonyl olefin complexes exhibit no fluxionality on the picosecond time scale.

  3. Dynamics and genetic fuzzy neural network vibration control design of a smart flexible four-bar linkage mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Rong Bao, E-mail:; Rui Xiaoting [Nanjing University of Science and Technology, Institute of Launch Dynamics (China); Tao Ling [Chinese Academy of Sciences (ASIPP), Institute of Plasma Physics (China)


    In this paper, a dynamic modeling method and an active vibration control scheme for a smart flexible four-bar linkage mechanism featuring piezoelectric actuators and strain gauge sensors are presented. The dynamics of this smart mechanism is described by the Discrete Time Transfer Matrix Method of Multibody System (MS-DTTMM). Then a nonlinear fuzzy neural network control is employed to suppress the vibration of this smart mechanism. For improving the dynamic performance of the fuzzy neural network, a genetic algorithm based on the MS-DTTMM is designed offline to tune the initial parameters of the fuzzy neural network. The MS-DTTMM avoids the global dynamics equations of the system, which results in the matrices involved are always very small, so the computational efficiency of the dynamic analysis and control system optimization can be greatly improved. Formulations of the method as well as a numerical simulation are given to demonstrate the proposed dynamic method and control scheme.

  4. Vibration-Assisted Laser Surface Texturing and Electromachining for the Intensification of Boiling Heat Transfer in a Minichannel

    Directory of Open Access Journals (Sweden)

    Piasecka M.


    Full Text Available The paper describes applications of the vibration-assisted laser surface texturing and spark erosion process as methods of modifying properties and structures of metal surfaces. Practical aspects of the use of produced surfaces in the heat exchanger with a minichannel have been described. Compared with smooth surfaces, developed metal surfaces obtained by vibration-assisted laser surface texturing and electromachining show more effective heat transfer. The local heat transfer coefficient for the saturated boiling region obtained for developed surfaces had the values significantly higher than those obtained for the smooth plate at the same heat flux. The experimental results are presented as the heated plate temperature (obtained from infrared thermography and relationships between the heat transfer coefficient and the distance along the length of the minichannel for the saturated boiling region.

  5. An Evaluation of the use of Laser-Vibration Melting to Increase the Surface Roughness of Metal Objects

    Directory of Open Access Journals (Sweden)

    Grabas B.


    Full Text Available This paper presents preliminary, experimental results of a new, hybrid method of increasing the surface roughness of metal objects. In this new approach, metal objects are melted with a mobile laser beam while they are being rotated. A vibration generator provides circular vibrations with an amplitude of 3 mm, and the vibration plane is perpendicular to the moving laser beam. The melting tests were performed using flat carbon steel samples at a predetermined frequency of circular vibrations. The effects of laser power and laser beam scanning velocity on the melted shapes were studied. All laser melting procedures were performed at a vibration frequency of 105 Hz. The melted samples were subjected to microscopic evaluation and the Ra parameter, which characterises mean roughness, was measured using a profilometer. Melting metal samples with physically smooth surfaces (Ra = 0.21 µm resulted in surface structures of varied roughness values, with Ra ranging from 5 µm to approximately 58 µm. The studies were undertaken to employ this technology for the purpose of passive heat exchange intensification of heating surfaces in practical applications.

  6. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations. (United States)

    Sparta, Manuel; Hansen, Mikkel B; Matito, Eduard; Toffoli, Daniele; Christiansen, Ove


    The availability of an accurate representation of the potential energy surface (PES) is an essential prerequisite in an anharmonic vibrational calculation. At the same time, the high dimensionality of the fully coupled PES and the adverse scaling properties with respect to the molecular size make the construction of an accurate PES a computationally demanding task. In the past few years, our group tested and developed a series of tools and techniques aimed at defining computationally efficient, black-box protocols for the construction of PESs for use in vibrational calculations. This includes the definition of an adaptive density-guided approach (ADGA) for the construction of PESs from an automatically generated set of evaluation points. Another separate aspect has been the exploration of the use of derivative information through modified Shepard (MS) interpolation/extrapolation procedures. With this article, we present an assembled machinery where these methods are embedded in an efficient way to provide both a general machinery as well as concrete computational protocols. In this framework we introduce and discuss the accuracy and computational efficiency of two methods, called ADGA[2gx3M] and ADGA[2hx3M], where the ADGA recipe is used (with MS interpolation) to automatically define modest sized grids for up to two-mode couplings, while MS extrapolation based on, respectively, gradients only and gradients and Hessians from the ADGA determined points provides access to sufficiently accurate three-mode couplings. The performance of the resulting potentials is investigated in vibrational coupled cluster (VCC) calculations. Three molecular systems serve as benchmarks: a trisubstituted methane (CHFClBr), methanimine (CH2NH), and oxazole (C3H3NO). Furthermore, methanimine and oxazole are addressed in accurate calculations aiming to reproduce experimental results.

  7. Hierarchies of intramolecular vibration-rotation dynamical processes in acetylene up to 13,000 cm-1 (United States)

    Perry, David S.; Martens, Jonathan; Amyay, Badr; Herman, Michel


    The vibration-rotation dynamics of ? acetylene are computed from a spectroscopic Hamiltonian with 468 parameters fit to 19,582 vibration-rotation transitions up to 13,000 cm-1 of vibrational energy. In this energy range, both the bending and the CH stretching vibrations can reach large amplitudes, but the maximum energy remains below the threshold for isomerization to vinylidene. In contrast to the behavior at energies below 5000 cm-1 [Mol. Phys. 108, 1115 (2010)], excitation of single bright states leads, in almost all cases, to computed intramolecular vibrational redistribution (IVR) that is irreversible on the timescales investigated. Hierarchies of IVR processes on timescales ranging from 20 fs to 20 ps result when different bright states are excited. Different parts of the vibrational quantum number space are explored as a result of the four different classes of coupling terms: vibrational l-type resonance, anharmonic resonances, the rotational l-type resonance, and Coriolis couplings. The initial IVR rates are very different depending on whether the bright states are bending states or stretching states, normal modes or local modes, edge states or interior states. However, the rates of the rotationally mediated couplings do not depend substantially on these distinctions.

  8. The chemistry of ethylene and hydrogen on Pt(111) monitored with surface vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Cremer, P.; Shen, Y.R.; Somorjai, G.A. [Univ. of California, Berkeley, CA (United States)


    Both the hydrogenation and dehydrogenation of ethylene have been studied using infrared-visible sum frequency generation (SFG), a surface vibrational spectroscopy, on the Pt(111) single crystal surface in the v(CH) range. It was found that the dehydrogenation of ethylene to ethylidyne proceeds through an ethylidene (or ethyl) intermediate. The same intermediate was also found to be present in the conversion of both surface vinyl groups and acetylene to ethylidyne. The hydrogenation of ethylene to ethane was examined in situ using SFG over 10 orders of magnitude in pressure. It was found that di-sigma bonded ethylene was readily hydrogenated in UHV at low temperature. Further, di-sigma bonded ethylene was the only species beside ethylidyne found to be present on the Pt(111) surface under conditions of a few Torr of both ethylene and hydrogen at 300K. The surface concentration of di-sigma bonded ethylene on Pt(111) was about 5% of a monolayer under the high pressure conditions.

  9. Sum frequency generation vibrational spectroscopy (SFG-VS) for complex molecular surfaces and interfaces: Spectral lineshape measurement and analysis plus some controversial issues

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Hong-Fei


    Sum-frequency generation vibrational spectroscopy (SFG-VS) was first developed in the 1980s and it has been proven a uniquely sensitive and surface/interface selective spectroscopic probe for characterization of the structure, conformation and dynamics of molecular surfaces and interfaces. In recent years, there has been significant progress in the development of methodology and instrumentation in the SFG-VS toolbox that has significantly broadened the application to complex molecular surfaces and interfaces. In this review, after presenting a unified view on the theory and methodology focusing on the SFG-VS spectral lineshape, as well as the new opportunities in SFG-VS applications with such developments, some of the controversial issues that have been puzzling the community are to be discussed. The aim of this review is to present to the researchers and students interested in molecular surfaces and interfacial sciences up-to-date perspectives complementary to the existing textbooks and reviews on SFG-VS.

  10. Nonlinear dynamic analysis of single-sided and single-mass crushing system under impact and vibration

    Directory of Open Access Journals (Sweden)

    Suhuan NI


    Full Text Available To research and develop efficient vibrating type crusher, a single-sided dynamic model is established for the impact and vibration crushing system, and the differential equation of vibration is set up with Newton's law for dynamic analysis. By making amplitude frequency curve, hysteretic impact force curve and energy absorption curve, the influence of which on the system response is analyzed. Based on the conclusion and using numerical method, the primary forced resonance of the system is calculated, and the time history of displacement, velocity and acceleration is obtained, showing that the motion mass movement is not a simple harmonic motion, the nonlinear impact force is one of the factors that influences the vibration system, and the influence rules of clearance, vibration frequency on the amplitude frequency curve, impact force and energy absorption are also obtained. The gap between the material and the broken head should be kept as small as possible so as to achieve a better crushing effect with a smaller excitation force, and the system is best to work in the main resonant area to get a big impact. The research result provides reference for further study of rules and mechanism of the vibration systems.

  11. Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonances. (United States)

    Takayanagi, Toshiyuki


    We present the results of nonadiabatic quantum wave packet calculations to analyze the experimental transition state spectra for the I(2P3/2,1/2) + XI (X = H and D) hydrogen exchange reactions based on photodetachment of the IXI- anion. We developed (3 × 3) diabatic potential energy surfaces that can reasonably describe the nonadiabatic transitions induced by spin-orbit interactions. A good agreement was obtained between theory and experiment and it was found that nonadiabatic transitions play a role in the reaction dynamics. We also found that the calculated spectra showed very sharp resonance states with a vibrational bonding character, where the resonance wavefunctions are highly localized around the transition state region. Our calculated results suggest that one may experimentally detect these vibrational bonding resonances using time-domain transition state spectroscopy techniques since those states have picosecond-order lifetimes.

  12. Quantum state resolved gas-surface reaction dynamics experiments: a tutorial review. (United States)

    Chadwick, Helen; Beck, Rainer D


    We present a tutorial review of our quantum state resolved experiments designed to study gas-surface reaction dynamics. The combination of a molecular beam, state specific reactant preparation by infrared laser pumping, and ultrahigh vacuum surface analysis techniques make it possible to study chemical reactivity at the gas-surface interface in unprecedented detail. We describe the experimental techniques used for state specific reactant preparation and for detection of surface bound reaction products developed in our laboratory. Using the example of the reaction of methane on Ni and Pt surfaces, we show how state resolved experiments uncovered clear evidence for vibrational mode specificity and bond selectivity, as well as steric effects in chemisorption reactions. The state resolved experimental data provides valuable benchmarks for comparison with theoretical models for gas-surface reactivity aiding in the development of a detailed microscopic understanding of chemical reactivity at the gas-surface interface.

  13. Ozone kinetics in low-pressure discharges: vibrationally excited ozone and molecule formation on surfaces (United States)

    Marinov, Daniil; Guerra, Vasco; Guaitella, Olivier; Booth, Jean-Paul; Rousseau, Antoine


    A combined experimental and modeling investigation of the ozone kinetics in the afterglow of pulsed direct current discharges in oxygen is carried out. The discharge is generated in a cylindrical silica tube of radius 1 cm, with short pulse durations between 0.5 and 2 ms, pressures in the range 1-5 Torr and discharge currents ˜40-120 mA. Time-resolved absolute concentrations of ground-state atoms and ozone molecules were measured simultaneously in situ, by two-photon absorption laser-induced fluorescence and ultraviolet absorption, respectively. The experiments were complemented by a self-consistent model developed to interpret the results and, in particular, to evaluate the roles of vibrationally excited ozone and of ozone formation on surfaces. It is found that vibrationally excited ozone, O_3^{*} , plays an important role in the ozone kinetics, leading to a decrease in the ozone concentration and an increase in its formation time. In turn, the kinetics of O_3^{*} is strongly coupled with those of atomic oxygen and O2(a 1Δg) metastables. Ozone formation at the wall does not contribute significantly to the total ozone production under the present conditions. Upper limits for the effective heterogeneous recombination probability of O atoms into ozone are established.

  14. Parameters Optimization for a Kind of Dynamic Vibration Absorber with Negative Stiffness

    Directory of Open Access Journals (Sweden)

    Yongjun Shen


    Full Text Available A new type of dynamic vibration absorber (DVA with negative stiffness is studied in detail. At first, the analytical solution of the system is obtained based on the established differential motion equation. Three fixed points are found in the amplitude-frequency curves of the primary system. The design formulae for the optimum tuning ratio and optimum stiffness ratio of DVA are obtained by adjusting the three fixed points to the same height according to the fixed-point theory. Then, the optimum damping ratio is formulated by minimizing the maximum value of the amplitude-frequency curves according to H∞ optimization principle. According to the characteristics of negative stiffness element, the optimum negative stiffness ratio is also established and it could still keep the system stable. In the end, the comparison between the analytical and the numerical solutions verifies the correctness of the analytical solution. The comparisons with three other traditional DVAs under the harmonic and random excitations show that the presented DVA performs better in vibration absorption. This result could provide theoretical basis for optimum parameters design of similar DVAs.

  15. Dynamics of Transition Regime in Bi-stable Vibration Energy Harvesters

    KAUST Repository

    Ibrahim, Alwathiqbellah


    Vibration energy harvesting can be an effective method for scavenging wasted mechanical energy for use by wireless sensors that have limited battery life. Two major goals in designing energy harvesters are enhancing the power scavenged at low frequency and improving efficiency by increasing the frequency bandwidth. To achieve these goals, we derived a magneto-elastic beam operated at the transition between mono- and bi-stable regions. By improving the mathematical model of the interaction of magnetic force and beam dynamics, we obtained a precise prediction of natural frequencies as the distance of magnets varies. Using the shooting technique for the improved model, we present a fundamental understanding of interesting combined softening and hardening responses that happen at the transition between the two regimes. The transition regime is proposed as the optimal region for energy conversion in terms of frequency bandwidth and output voltage. Using this technique, low frequency vibration energy harvesting at around 17 Hz was possible. The theoretical results were in good agreement with the experimental results. The target application is to power wildlife bio-logging devices from bird flights that have consistent high power density around 16 Hz [1].

  16. A Framework for Occupancy Tracking in a Building via Structural Dynamics Sensing of Footstep Vibrations

    Directory of Open Access Journals (Sweden)

    Jeffrey D. Poston


    Full Text Available Counting the number of occupants in building areas over time—occupancy tracking—provides valuable information for responding to emergencies, optimizing thermal conditions or managing personnel. This capability is distinct from tracking individual building occupants as they move within a building, has lower complexity than conventional tracking algorithms require, and avoids privacy concerns that tracking individuals may pose. The approach proposed here is a novel combination of data analytics applied to measurements from a building’s structural dynamics sensors (e.g., accelerometers or geophones. Specifically, measurements of footstep-generated structural waves provide evidence of occupancy in a building area. These footstep vibrations can be distinguished from other vibrations, and, once identified, the footsteps can be located. These locations, in turn, form the starting point of estimating occupancy in an area. In order to provide a meaningful occupancy count, however, it is first necessary to associate discrete footsteps with individuals. The proposed framework incorporates a tractable algorithm for this association task. The proposed algorithms operate online, updating occupancy count over time as new footsteps are detected. Experiments with measurements from a public building illustrate the operation of the proposed framework. This approach offers an advantage over others based on conventional technologies by avoiding the cost of a separate sensor system devoted to occupancy tracking.

  17. On the Free Vibration Modeling of Spindle Systems: A Calibrated Dynamic Stiffness Matrix

    Directory of Open Access Journals (Sweden)

    Omar Gaber


    Full Text Available The effect of bearings on the vibrational behavior of machine tool spindles is investigated. This is done through the development of a calibrated dynamic stiffness matrix (CDSM method, where the bearings flexibility is represented by massless linear spring elements with tuneable stiffness. A dedicated MATLAB code is written to develop and to assemble the element stiffness matrices for the system’s multiple components and to apply the boundary conditions. The developed method is applied to an illustrative example of spindle system. When the spindle bearings are modeled as simply supported boundary conditions, the DSM model results in a fundamental frequency much higher than the system’s nominal value. The simply supported boundary conditions are then replaced by linear spring elements, and the spring constants are adjusted such that the resulting calibrated CDSM model leads to the nominal fundamental frequency of the spindle system. The spindle frequency results are also validated against the experimental data. The proposed method can be effectively applied to predict the vibration characteristics of spindle systems supported by bearings.

  18. Nonlinear transition dynamics in a time-delayed vibration isolator under combined harmonic and stochastic excitations (United States)

    Yang, Tao; Cao, Qingjie


    Based on the quasi-zero stiffness vibration isolation (QZS-VI) system, nonlinear transition dynamics have been investigated coupled with both time-delayed displacement and velocity feedbacks. Using a delayed nonlinear Langevin approach, we discuss a new mechanism for the transition of a vibration isolator in which the energy originates from harmonic and noise excitations. For this stochastic process, the effective displacement potential, stationary probability density function and the escape ratio are obtained. We investigate a variety of noise-induced behaviors affecting the transitions between system equilibria states. The results indicate that the phenomena of transition, resonant activation and delay-enhanced stability may emerge in the QZS-VI system. Moreover, we also show that the time delay, delay feedback intensities, and harmonic excitation play significant roles in the resonant activation and delay-enhanced stability phenomena. Finally, a quantitative measure for amplitude response has been carried out to evaluate the isolation performance of the controlled QZS-VI system. The results show that with properly designed feedback parameters, time delay and displacement feedback intensity can play the role of a damping force. This research provides instructive ideas on the application of the time-delayed control in practical engineering.

  19. Influence of complex surface vibrations on the fusion of [sup 58]Ni+[sup 60]Ni

    Energy Technology Data Exchange (ETDEWEB)

    Stefanini, A.M.; Ackermann, D.; Corradi, L.; Napoli, D.R.; Petrache, C.; Spolaore, P.; Bednarczyk, P.; Zhang, H.Q. (Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Legnaro, I-35020 Legnaro, Padova (Italy)); Beghini, S.; Montagnoli, G.; Mueller, L.; Scarlassara, F.; Segato, G.F.; Soramel, F. (Dipartimento di Fisica, Universita di Padova and Istituto Nazionle di Fisica Nucleare Sezione di Padova, I-35131, Padova (Italy)); Rowley, N. (Department of Physics and Astronomy, University of Manchester, Manchester M13 9PL (United Kingdom) Department of Physics, University of Surrey, Guildford GU2 5XH (United Kingdom))


    Fusion-evaporation cross sections for [sup 58]Ni+[sup 60]Ni have been measured with high accuracy in the energy range around the Coulomb barrier. The data yield an experimental distribution of fusion barriers'' around 13 MeV wide, which displays structure characteristic of strong phonon couplings with two large well resolved'' peaks, and a smaller peak at lower energies, which is essential for fitting the low-energy cross section. This is obtained only when the target and projectile double-phonon excitations are taken into account. This is the first time that such complex surface vibrations have been identified in a fusion experiment.

  20. Correlation of finite-element structural dynamic analysis with measured free vibration characteristics for a full-scale helicopter fuselage (United States)

    Kenigsberg, I. J.; Dean, M. W.; Malatino, R.


    The correlation achieved with each program provides the material for a discussion of modeling techniques developed for general application to finite-element dynamic analyses of helicopter airframes. Included are the selection of static and dynamic degrees of freedom, cockpit structural modeling, and the extent of flexible-frame modeling in the transmission support region and in the vicinity of large cut-outs. The sensitivity of predicted results to these modeling assumptions are discussed. Both the Sikorsky Finite-Element Airframe Vibration analysis Program (FRAN/Vibration Analysis) and the NASA Structural Analysis Program (NASTRAN) have been correlated with data taken in full-scale vibration tests of a modified CH-53A helicopter.

  1. Dynamic Maintenance and Visualization of Molecular Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bajaj, C L; Pascucci, V; Shamir, A; Holt, R J; Netravali, A N


    Molecular surface computations are often necessary in order to perform synthetic drug design. A critical step in this process is the computation and update of an exact boundary representation for the molecular surface (e.g. the Lee-Richards surface). In this paper they introduce efficient techniques for computing a molecular surface boundary representation as a set of NURBS (non-uniform rational B-splines) patches. This representation introduces for molecules the same geometric data structure used in the solid modeling community and enables immediate access to a wide range of modeling operations and techniques. Furthermore, this allows the use of any general solid modeling or visualization system as a molecular modeling interface. However, using such a representation in a molecular modeling environment raises several efficiency and update constraints, especially in a dynamic setting. For example, changes in the probe radius result in both geometric and topological changes to the set of patches. The techniques provide the option of trading accuracy of the representation for the efficiency of the computation, while still tracking the changes in the set of patches. In particular, they discuss two main classes of dynamic updates: one that keeps the topology of the molecular configuration fixed, and a more complicated case where the topology may be updated continuously. In general the generated output surface is represented in a format that can be loaded into standard solid modeling systems. It can also be directly triangulated or rendered, possibly at different levels of resolution, by a standard graphics library such as OpenGL without any additional effort.

  2. Dynamical Casimir effect for surface plasmon polaritons

    Energy Technology Data Exchange (ETDEWEB)

    Hizhnyakov, V.; Loot, A., E-mail:; Azizabadi, S.Ch.


    The emission of photon pairs by a metal–dielectric interface placed between the mirrors of the resonator and excited by a plane wave is considered. The excitation causes oscillations in time of the optical length of surface plasmon polaritons in the interface. This leads to the dynamical Casimir effect – the generation of pairs of surface plasmon polariton quanta, which transfer to photons outside the interface. In the case of a properly chosen interface, the yield of two-photon emission may exceed that of the usual spontaneous parametric down-conversion. - Highlights: • The theory of dynamical Casimir effect (DCE) in the metal–dielectric interface excited by a monochromatic wave is proposed. • It is shown that the field enhancement associated with surface plasmon polaritons strongly enhances the yield of the DCE. • The numerical calculations of the enhancement factor are made. • The scheme of experimental setup to observe the DCE in the metal–dielectric interface is proposed. • Additional methods to enhance the DCE in the metal–dielectric interface are discussed.

  3. Direct numerical simulation of the dynamics of sliding rough surfaces

    CERN Document Server

    Dang, Viet Hung; Scheibert, Julien; Bot, Alain Le


    The noise generated by the friction of two rough surfaces under weak contact pressure is usually called roughness noise. The underlying vibration which produces the noise stems from numerous instantaneous shocks (in the microsecond range) between surface micro-asperities. The numerical simulation of this problem using classical mechanics requires a fine discretization in both space and time. This is why the finite element method takes much CPU time. In this study, we propose an alternative numerical approach which is based on a truncated modal decomposition of the vibration, a central difference integration scheme and two algorithms for contact: The penalty algorithm and the Lagrange multiplier algorithm. Not only does it reproduce the empirical laws of vibration level versus roughness and sliding speed found experimentally but it also provides the statistical properties of local events which are not accessible by experiment. The CPU time reduction is typically a factor of 10.

  4. Dynamic Model and Vibration Characteristics of Planar 3-RRR Parallel Manipulator with Flexible Intermediate Links considering Exact Boundary Conditions

    Directory of Open Access Journals (Sweden)

    Lianchao Sheng


    Full Text Available Due to the complexity of the dynamic model of a planar 3-RRR flexible parallel manipulator (FPM, it is often difficult to achieve active vibration control algorithm based on the system dynamic model. To establish a simple and efficient dynamic model of the planar 3-RRR FPM to study its dynamic characteristics and build a controller conveniently, firstly, considering the effect of rigid-flexible coupling and the moment of inertia at the end of the flexible intermediate link, the modal function is determined with the pinned-free boundary condition. Then, considering the main vibration modes of the system, a high-efficiency coupling dynamic model is established on the basis of guaranteeing the model control accuracy. According to the model, the modal characteristics of the flexible intermediate link are analyzed and compared with the modal test results. The results show that the model can effectively reflect the main vibration modes of the planar 3-RRR FPM; in addition the model can be used to analyze the effects of inertial and coupling forces on the dynamics model and the drive torque of the drive motor. Because this model is of the less dynamic parameters, it is convenient to carry out the control program.

  5. Sensitivity of combustion driven structural dynamics and damage to thermo-acoustic instability: Combustion-acoustics-vibration

    NARCIS (Netherlands)

    Altunlu, A.C.; van der Hoogt, Peter; de Boer, Andries


    The dynamic combustion process generates high amplitude pressure oscillations due to the thermo-acoustic instabilities, which are excited within the gas turbine. The combustion instabilities have a significant destructive impact on the life of the liner material due to the high cyclic vibration

  6. H-infinity optimization of a variant design of the dynamic vibration absorber—Revisited and new results (United States)

    Cheung, Y. L.; Wong, W. O.


    The H∞ optimum parameters of a dynamic vibration absorber (DVA) with ground-support are derived to minimize the resonant vibration amplitude of a single degree-of-freedom (sdof) system under harmonic force excitation. The optimum parameters which are derived based on the classical fixed-points theory and reported in literature for this non-traditional DVA are shown to be not leading to the minimum resonant vibration amplitude of the controlled mass. A new procedure is proposed for the H∞ optimization of such a dynamic vibration absorber. A new set of optimum tuning frequency and damping of the absorber is derived, thereby resulting in lower maximum amplitude responses than those reported in the literature. The proposed optimized variant DVA is also compared to a ground-hooked damper of the same damping capacity of the damper in the DVA. It is proved that the proposed optimized DVA has better suppression of the resonant vibration amplitude of the controlled system than both the traditional DVA and also the ground-hooked damper if the proposed design procedure of the variant DVA is followed.

  7. Controllable parametric excitation effect on linear and nonlinear vibrational resonances in the dynamics of a buckled beam (United States)

    Djomo Mbong, T. L. M.; Siewe Siewe, M.; Tchawoua, C.


    In this study, the effect of a controllable parametric excitation on both linear and nonlinear vibrational resonances on the dynamic of a buckled beam excited by a combination of uncontrollable low- and high-frequency periodic forces are investigated. First of all, the beam dynamic is assumed to be constrained by two periodic and independent ambient solicitations, such as wind and earthquake. An axial load of the beam represented by a periodic and parametric excitation is used to control the vibrational resonance phenomenon, induced by the presence of the two external excitations. Approximate analytical expressions for the linear response and the high-frequency force amplitude at which linear vibrational resonance occurs are obtained. An analytical expression of the amplitude of the nonlinear response at the superharmonic equal to the double of the low-frequency, is obtained. For all these expressions, we show the effect of the parametric excitation. We compare all the obtained results with the ones of the case where, the parametric force is absent. It is shown that, the presence of the parametric excitation permit the suppression of both linear and nonlinear vibrational resonances. Moreover, the vibration amplitudes of the buckled beam are significantly reduced, around certain threshold values for the amplitude and the frequency of the parametric excitation.

  8. A procedure to estimate the dynamic damped behavior of fiber reinforced composite beams submitted to flexural vibrations

    Directory of Open Access Journals (Sweden)

    Volnei Tita


    Full Text Available This work proposes a procedure to estimate the dynamic damped behavior of fiber reinforced composite beams in flexural vibrations. A set of experimental dynamic tests were carried out in order to investigate the natural frequencies and modal shapes. These results are used to evaluate the damping factors by the program FREQ. These damping factors are then used as input to a damped dynamic analysis by the Finite Element Method, using Rayleigh Model. A good agreement between theoretical and experimental results was obtained. Thus, it became possible to validate the proposed procedure to evaluate dynamic damped behavior of composite beams.

  9. Contribution to Experimental Validation of Linear and Non-Linear Dynamic Models for Representing Rotor-Blade Parametric Coupled Vibrations

    DEFF Research Database (Denmark)

    Santos, Ilmar; Saracho, C.M.; Smith, J.T.


    , it is possible to highlight some dynamic effects and experimentally simulate the structural behavior of a windmill in two dimensions (2D-model). Only lateral displacement of the rotor in the horizontal direction is taken into account. Gyroscopic effect due to rotor angular vibrations is eliminated in the test...... linear, non-linear and time-depending terms in a very transparent way. Although neither gyroscopic effect due to rotor angular vibrations nor higher blade mode shapes are considered in the analysis, the equations of motion of the rotor-blades system are still general enough for the purpose of the work...

  10. Bi-objective robust optimization of machined surface quality and productivity under vibrations limitation

    Directory of Open Access Journals (Sweden)

    Sahali M.A.


    Full Text Available In this contribution, a bi-objective robust optimization of cutting parameters, with the taking into account uncertainties inherent in the tool wear and the tool deflection for a turning operation is presented. In a first step, we proceed to the construction of substitution models that connect the cutting parameters to the variables of interest based on design of experiments. Our two objectives are the best machined surface quality and the maximum productivity under consideration of limitations related to the vibrations and the range of the three cutting parameters. Then, using the developed genetic algorithm that based on a robust evaluation mechanism of chromosomes by Monte-Carlo simulations, the influence and interest of the uncertainties integration in the machining optimization is demonstrated. After comparing the classical and robust Pareto fronts, A surface quality less efficient but robust can be obtained with the consideration of uncontrollable factors or uncertainties unlike that provides the deterministic and classical optimization for the same values of productivity.

  11. Surface Effect on Vibration of Y-SWCNTs Embedded on Pasternak Foundation Conveying Viscose Fluid

    Directory of Open Access Journals (Sweden)

    A. Ghorbanpour-Arani


    Full Text Available Surface and small scale effects on free transverse vibration of a single-walled carbon nanotube (SWCNT fitted with Y-junction at downstream end conveying viscose fluid is investigated in this article based on Euler-Bernoulli beam (EBB model. Nonlocal elasticity theory is employed to consider small scale effects due to its simplicity and efficiency. The energy method and Hamilton’s principle are used to establish the corresponding motion equation. To discretize and solve the governing equation of motion the Galerkin method is applied. Moreover, the small-size effect, angle of Y-junction, surface layer and Pasternak elastic foundation are studied in detail. Regarding fluid flow effects, it has been concluded that the fluid flow is an effective factor on increasing the instability of Y-SWCNT. Results show that increasing the angle of Y-junction enhances the flutter fluid velocity where the first and second modes are merged. This work could be used in medical application and design of nano-electromechanical devices such as measuring the density of blood flowing through such nanotubes.

  12. Femtosecond dynamics of fundamental reaction processes in liquids: Proton transfer, geminate recombination, isomerization and vibrational relaxation

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, Benjamin Joel [Univ. of California, Berkeley, CA (United States)


    The fast excited state intramolecular proton transfer of 3-hydroxyflavone is measured and effects of external hydrogen-bonding interactions on the proton transfer are studied. The proton transfer takes place in ~240 fsec in nonpolar environments, but becomes faster than instrumental resolution of 110 fsec in methanol solution. The dynamics following photodissociation of CH2I2 and other small molecules provide the first direct observations of geminate recombination. The recombination of many different photodissociating species occurs on a ~350 fsec time scale. Results show that recombination yields but not rates depend on the solvent environment and suggest that recombination kinetics are dominated by a single collision with surrounding solvent cage. Studies of sterically locked phenyl-substituted butadienes offer new insights into the electronic structure and isomerization behavior of conjugated polyenes. Data show no simple correlation between hinderance of specific large amplitude motions and signatures of isomerizative behavior such as viscosity dependent excited state lifetimes, implying that the isomerization does not provide a suitable for simple condensed phase reaction rate theories. The spectral dynamics of a photochromic spiropyran indicate that recombination, isomerization and vibrational relaxation all play important roles in photoreactivity of complex molecules. The interplay of these microscopic phenomena and their effect on macroscopic properties such as photochromism are discussed. All the results indicate that the initial steps of the photochromic reaction process occur extremely rapidly. Laser system and computer codes for data analysis are discussed.

  13. Dynamical property of water droplets of different sizes adsorbed onto a poly(methyl methacrylate) surface. (United States)

    Lee, Wen-Jay; Ju, Shin-Pon


    A molecular dynamics approach has been employed to study the dynamical behavior of a water droplet adsorbed on a poly(methyl methacrylate) (PMMA) surface. Several sizes of water droplets are considered in order to understand the size influence of the droplet on the dynamical properties of water molecules on the PMMA substrate. The local density profile of water molecules in the droplet upon impact with the PMMA surface is calculated, and the result shows an increase in water penetration with a decrease in the size of the droplet. By examining the velocity field, the regular motion of the water droplet is found both during the equilibrium process and after the droplet reaches the equilibrium state. The dynamical behavior of water molecule is studied by the velocity autocorrelation function (VACF) in different regions for different sizes of water droplets. The result shows that VACFs in different regions are significantly influenced for the droplet with 500 water molecules than for that with 2000 water molecules. Calculations in different regions are made for the vibrational spectrum of the oxygen atom, as well as for hydrogen bond dynamics, the lifetime, and the relaxation time of the hydrogen bond. The changes in the hydrogen bond dynamics are consistent with the change in the distribution of the hydrogen bond angle. We conclude that the dynamical properties of the water molecule are significantly affected by the region relative to the surface but only weakly influenced by the size of the droplet.

  14. Rotational Dependence of Intramolecular Dynamics in Acetylene at Low Vibrational Excitation as Deduced from High Resolution Spectroscopy (United States)

    Perry, David S.; Miller, Anthony; Amyay, B.; Fayt, A.; Herman, M.


    The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), X1Σg+ with up to 8,600 wn of vibrational energy. This comparison is based on the extensive knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision. Simulated intensity borrowing features in high resolution absorption spectra and predicted survival probabilities for intramolecular vibrational redistribution (IVR) are first investigated for the ν4+ν5 and ν3 bright states, for J = 2, 30 and 100. The dependence of the results on the rotational quantum number and on the choice of vibrational bright state reflects the interplay of three kinds of off-diagonal resonances: anharmonic, rotational l-type, and Coriolis. The dynamical quantities used to characterize the calculated time-dependent dynamics are the dilution factor φd, the IVR lifetime τIVR, and the recurrence time τrec. For the two bright states ν3+2ν4 and 7ν4, the collisionless dynamics for thermally averaged rotational distributions at T = 27, 270 and 500 K were calculated from the available spectroscopic data. For the 7ν4 bright state, an apparent irreversible decay of is found. In all cases, the model Hamiltonian allows a detailed calculation of the energy flow among all of the coupled zeroth-order vibration-rotation states. B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thiévin, B. Rowe, and R. Georges, J. Chem. Phys., 131, 114301 (2009).

  15. Theory of vibration protection

    CERN Document Server

    Karnovsky, Igor A


    This text is an advancement of the theory of vibration protection of mechanical systems with lumped and distributed parameters. The book offers various concepts and methods of solving vibration protection problems, discusses the advantages and disadvantages of different methods, and the fields of their effective applications. Fundamental approaches of vibration protection, which are considered in this book, are the passive, parametric and optimal active vibration protection. The passive vibration protection is based on vibration isolation, vibration damping and dynamic absorbers. Parametric vibration protection theory is based on the Shchipanov-Luzin invariance principle. Optimal active vibration protection theory is based on the Pontryagin principle and the Krein moment method. The book also contains special topics such as suppression of vibrations at the source of their occurrence and the harmful influence of vibrations on humans. Numerous examples, which illustrate the theoretical ideas of each chapter, ar...

  16. Application of the wavelet packet transform to vibration signals for surface roughness monitoring in CNC turning operations (United States)

    García Plaza, E.; Núñez López, P. J.


    The wavelet packet transform method decomposes a time signal into several independent time-frequency signals called packets. This enables the temporary location of transient events occurring during the monitoring of the cutting processes, which is advantageous in monitoring condition and fault diagnosis. This paper proposes the monitoring of surface roughness using a single low cost sensor that is easily implemented in numerical control machine tools in order to make on-line decisions on workpiece surface finish quality. Packet feature extraction in vibration signals was applied to correlate the sensor signals to measured surface roughness. For the successful application of the WPT method, mother wavelets, packet decomposition level, and appropriate packet selection methods should be considered, but are poorly understood aspects in the literature. In this novel contribution, forty mother wavelets, optimal decomposition level, and packet reduction methods were analysed, as well as identifying the effective frequency range providing the best packet feature extraction for monitoring surface finish. The results show that mother wavelet biorthogonal 4.4 in decomposition level L3 with the fusion of the orthogonal vibration components (ax + ay + az) were the best option in the vibration signal and surface roughness correlation. The best packets were found in the medium-high frequency DDA (6250-9375 Hz) and high frequency ADA (9375-12500 Hz) ranges, and the feed acceleration component ay was the primary source of information. The packet reduction methods forfeited packets with relevant features to the signal, leading to poor results for the prediction of surface roughness. WPT is a robust vibration signal processing method for the monitoring of surface roughness using a single sensor without other information sources, satisfactory results were obtained in comparison to other processing methods with a low computational cost.

  17. Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique. (United States)

    Fry-Petit, A M; Rebola, A F; Mourigal, M; Valentine, M; Drichko, N; Sheckelton, J P; Fennie, C J; McQueen, T M


    For over a century, vibrational spectroscopy has enhanced the study of materials. Yet, assignment of particular molecular motions to vibrational excitations has relied on indirect methods. Here, we demonstrate that applying group theoretical methods to the dynamic pair distribution function analysis of neutron scattering data provides direct access to the individual atomic displacements responsible for these excitations. Applied to the molecule-based frustrated magnet with a potential magnetic valence-bond state, LiZn2Mo3O8, this approach allows direct assignment of the constrained rotational mode of Mo3O13 clusters and internal modes of MoO6 polyhedra. We anticipate that coupling this well known data analysis technique with dynamic pair distribution function analysis will have broad application in connecting structural dynamics to physical properties in a wide range of molecular and solid state systems.

  18. An experimental study of vibration based energy harvesting in dynamically tailored structures with embedded acoustic black holes (United States)

    Zhao, Liuxian; Conlon, Stephen C.; Semperlotti, Fabio


    In this paper, we present an experimental investigation on the energy harvesting performance of dynamically tailored structures based on the concept of embedded acoustic black holes (ABHs). Embedded ABHs allow tailoring the wave propagation characteristics of the host structure creating structural areas with extreme levels of energy density. Experiments are conducted on a tapered plate-like aluminum structure with multiple embedded ABH features. The dynamic response of the structure is tested via laser vibrometry in order to confirm the vibration localization and the passive wavelength sweep characteristic of ABH embedded tapers. Vibrational energy is extracted from the host structure and converted into electrical energy by using ceramic piezoelectric discs bonded on the ABHs and shunted on an external electric circuit. The energy harvesting performance is investigated both under steady state and transient excitation. The experimental results confirm that the dynamic tailoring produces a drastic increase in the harvested energy independently from the nature of the excitation input.

  19. The Effect of Single-Level Disc Degeneration on Dynamic Response of the Whole Lumbar Spine to Vertical Vibration. (United States)

    Guo, Li-Xin; Fan, Wei


    The objective of this study was to investigate the effect of single-level disc degeneration on dynamic response of the whole lumbar spine to vertical whole body vibration that is typically present when driving vehicles. Ligamentous finite element models of the lumbar L1-S1 motion segment in different grades of degeneration (healthy, mild, and moderate) at the L4-L5 level were developed with consideration of changing disc height and material properties of the nucleus pulpous. All models were loaded with a compressive follower preload of 400 N and a sinusoidal vertical vibration load of ±40 N. After transient dynamic analyses, computational results for the 3 models in terms of disc bulge, von-Mises stress in annulus ground substance, and nucleus pressure were plotted as a function of time and compared. All the predicted results showed a cyclic response with time. At the degenerated L4-L5 disc level, as degeneration progressed, maximum value of the predicted response showed a decrease in disc bulge and von-Mises stress in annulus ground substance but a slight increase in nucleus pressure, and their vibration amplitudes were all decreased. At the adjacent levels of the degenerated disc, there was a slight decrease in maximum value and vibration amplitude of these predicted responses with the degeneration. The results indicated that single-level disc degeneration can alter vibration characteristics of the whole lumbar spine especially for the degenerated disc level, and increasing the degeneration did not deteriorate the effect of vertical vibration on the spine. Copyright © 2017 Elsevier Inc. All rights reserved.

  20. Integration Design and Optimization Control of a Dynamic Vibration Absorber for Electric Wheels with In-Wheel Motor

    Directory of Open Access Journals (Sweden)

    Mingchun Liu


    Full Text Available This paper presents an integration design scheme and an optimization control strategy for electric wheels to suppress the in-wheel vibration and improve vehicle ride comfort. The in-wheel motor is considered as a dynamic vibration absorber (DVA, which is isolated from the unsprung mass by using a spring and a damper. The proposed DVA system is applicable for both the inner-rotor motor and outer-rotor motor. Parameters of the DVA system are optimized for the typical conditions, by using the particle swarm optimization (PSO algorithm, to achieve an acceptable vibration performance. Further, the DVA actuator force is controlled by using the alterable-domain-based fuzzy control method, to adaptively suppress the wheel vibration and reduce the wallop acting on the in-wheel motor (IWM as well. In addition, a suspension actuator force is also controlled, by using the linear quadratic regulator (LQR method, to enhance the suspension performance and meanwhile improve vehicle ride comfort. Simulation results demonstrate that the proposed DVA system effectively suppresses the wheel vibration and simultaneously reduces the wallop acting on the IWM. Also, the alterable-domain-based fuzzy control method performs better than the conventional ones, and the LQR-based suspension exhibits excellent performance in vehicle ride comfort.

  1. Evaluation of Breaking Performance in Vibration-Assisted Electrostatic Surface Induction Actuator

    DEFF Research Database (Denmark)

    Nemoto, Takeru; Zsurzsan, Tiberiu-Gabriel; Yamamoto, Akio


    force can be changed by turning on and off the vibrator. The friction change can be utilized for high-performance slider motion control; for example, friction can be increased by switching off the vibrator when the slider needs to stop. In this paper, we evaluated how fast the slider can stop in several...

  2. Analysis of the surface load and radiated sound of a vibrating airfoil with application to the experiment of Brooks (United States)

    Yates, J. E.


    A method is developed for calculating the surface load and radiated sound from a vibrating surface in a compressible viscous fluid. The method is applied to a thin two-dimensional elliptic cross-section. For large values of the viscous diffusion parameter, the surface load tends to an elliptic distribution in agreement with the results of inviscid theory when edge pressure continuity is enforced. For thin surfaces, the surface load is insensitive to variations in the thickness ratio. A three-dimensional spectral technique is developed to calculate the inviscid surface load and radiated sound from a thin vibrating airfoil. The inviscid theory predicts the correct form of the far field sound pressure and its phase. The actual levels are somewhat sensitive to the choice of theoretical spanwise surface pressure mode but are in better agreement with the experiment than the surface pressure. The comparison of theoretical and experimental surface pressure indicates that the viscous theory, used to validate the inviscid theory, is either inadequate or there is a source of experimental error.

  3. Modeling the Dynamic Response of a Carbon-Fiber-Reinforced Plate at Resonant Vibrations Considering the Internal Friction in the Material and the External Aerodynamic Damping (United States)

    Paimushin, V. N.; Firsov, V. A.; Shishkin, V. M.


    The frequency dependence for the dynamic elastic modulus of a Porcher 3692 CFRP at frequencies to 112.5 Hz is obtained from an experimental study on damped flexural vibrations of vertical cantilevered test specimens. A finite-element technique is developed for modeling the dynamic response of a long cantilevered carbon-fiber-plastic plate at resonant flexural vibrations according to the first vibration mode with account of internal damping, aerodynamic drag forces, and the frequency-dependent dynamic elastic modulus of the material. The damping properties of the plate are determined by the logarithmic decrement, which depends on the vibration amplitude of its free edge. Numerical experiments were carried out, which confirmed the accuracy of the technique. It is shown that the logarithmic decrement of the plate in the range of medium and high vibration amplitudes depends mainly on the aerodynamic drag forces.

  4. Capturing inhomogeneous broadening of the -CN stretch vibration in a Langmuir monolayer with high-resolution spectra and ultrafast vibrational dynamics in sum-frequency generation vibrational spectroscopy (SFG-VS)

    Energy Technology Data Exchange (ETDEWEB)

    Velarde Ruiz Esparza, Luis A.; Wang, Hongfei


    Even though in principle the frequency-domain and time-domain spectroscopic measurement should generate identical information for a given molecular system, inhomogeneous character of surface vibrations in the sum-frequency generation vibrational spectroscopy (SFG-VS) studies has only been studied with the time-domain SFGVS by mapping the decay of the vibrational polarization using ultrafast lasers, due to the lack of SFG vibrational spectra with high enough spectral resolution and accurate enough line shape. Here with recently developed high-resolution broadband SFG-VS (HR-BB-SFG-VS) we show that the inhomogeneous line shape can be obtained in the frequency-domain, for the anchoring CN stretch of the 4-n-octyl-4'-cyanobiphenyl (8CB) Langmuir monolayer at the air-water interface, and that an excellent agreement with the time-domain SFG free-induction-decay (FID) results can be established. We found that the 8CB CN stretch spectrum consists of a single peak centered at 2234.00 + * 0.01 cm-1 with a total line width of 10.9 + - 0.3 cm-1 at half maximum. The Lorentzian contribution accounts only for 4:7 + -0:4 cm-1 to this width and the Gaussian (inhomogeneous) broadening for as much as 8:1+*0:2 cm-1. Polarization analysis of the -CN spectra showed that the -CN group is tilted 57 + - 2 degrees from the surface normal. The large heterogeneity in the -CN spectrum is tentatively attributed to the -CN group interactions with the interfacial water molecules penetrated/accomodated into the 8CB monolayer, a unique phenomenon for the nCB Langmuir monolayers reported previously.

  5. Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu (United States)

    Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin


    The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

  6. Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin, E-mail:


    The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

  7. Quantum surface and intertwiner dynamics in loop quantum gravity (United States)

    Feller, Alexandre; Livine, Etera R.


    We introduce simple generic models of surface dynamics in loop quantum gravity (LQG). A quantum surface is defined as a set of elementary patches of area glued together. We provide it with an extra structure of locality (nearest neighbors), thought of as induced by the whole spin network state defining the 3d bulk geometry around the quantum surface. Here, we focus on classical surface dynamics, using a spinorial description of surface degrees of freedom. We introduce two classes of dynamics, to be thought as templates for future investigation of LQG dynamics with the dynamics of quantum black holes in mind. The first defines global dynamics of the closure defect of the surface, with two basic toy models, either a dissipative dynamics relaxing towards the closure constraint or a Hamiltonian dynamics precessing the closure defect. The second class of dynamics describes the isolated regime, when both area and closure defect are conserved throughout the evolution. The surface dynamics is implemented through U (N ) transformations and generalizes to a Bose-Hubbard Hamiltonian with a local quadratic potential interaction. We briefly discuss the implications of modeling the quantum black hole dynamics by a surface Bose-Hubbard model.

  8. A Nonlinear Dynamic Model and Free Vibration Analysis of Deployable Mesh Reflectors (United States)

    Shi, H.; Yang, B.; Thomson, M.; Fang, H.


    This paper presents a dynamic model of deployable mesh reflectors, in which geometric and material nonlinearities of such a space structure are fully described. Then, by linearization around an equilibrium configuration of the reflector structure, a linearized model is obtained. With this linearized model, the natural frequencies and mode shapes of a reflector can be computed. The nonlinear dynamic model of deployable mesh reflectors is verified by using commercial finite element software in numerical simulation. As shall be seen, the proposed nonlinear model is useful for shape (surface) control of deployable mesh reflectors under thermal loads.

  9. The Effect of Tool Dimension, Tool Overhang and Cutting Parameters Towards Tool Vibration and Surface Roughness on Turning Process

    Directory of Open Access Journals (Sweden)

    Zuingli Santo Bandaso


    Full Text Available Turning process is the removal of metal from the outer diameter of a rotating cylindrical workpiece. Turning is used to reduce the diameter of the workpiece, usually to a specified dimension, and to produce a smooth finish on the metal. This research investigates the effect of feed rate, spindle speed, tool overhang and tool dimensions toward vibration amplitude and surface roughness on turning process. This study uses both statistical and graphical analysis of the data collected. The experimentation was carried out on conventional lathe machine with straight turning operation. Material used as workpiece was St.60 carbon steel which was turned with HSS tool bit with the dimension of 3/8 Inches and ½ Inches. Cutting parameters varied by spindle speed, feed rate, and tool overhang, while the depth of cut is maintained at a depth of 0.5 mm. The vibration data of cutting tool obtained from a transducer (vibrometer mounted at a distance of 10 mm from the tip of the cutting tool during the cutting process takes place, whereas the surface roughness data obtained from measurements of surface roughness apparatus after turning process. The results showed that, The effect of feed rate, spindle speed, tool overhang, and tool dimension simultaneously towards vibration amplitude and surface roughness has a grater effects on the use of 3/8 inches cutting tool than ½ inches cutting tool. With the use of the same tool dimensions obtained that, The most influential parameters on the vibration amplitude is tool overhang while the most influential parameter on surface roughness value is feed rate.

  10. Semiclassical treatments for small-molecule dynamics in low-temperature crystals using fixed and adiabatic vibrational bases (United States)

    Chapman, Craig T.; Cina, Jeffrey A.


    Time-resolved coherent nonlinear optical experiments on small molecules in low-temperature host crystals are exposing valuable information on quantum mechanical dynamics in condensed media. We make use of generic features of these systems to frame two simple, comprehensive theories that will enable the efficient calculations of their ultrafast spectroscopic signals and support their interpretation in terms of the underlying chemical dynamics. Without resorting to a simple harmonic analysis, both treatments rely on the identification of normal coordinates to unambiguously partition the well-structured guest-host complex into a system and a bath. Both approaches expand the overall wave function as a sum of product states between fully anharmonic vibrational basis states for the system and approximate Gaussian wave packets for the bath degrees of freedom. The theories exploit the fact that ultrafast experiments typically drive large-amplitude motion in a few intermolecular degrees of freedom of higher frequency than the crystal phonons, while these intramolecular vibrations indirectly induce smaller-amplitude—but still perhaps coherent—motion among the lattice modes. The equations of motion for the time-dependent parameters of the bath wave packets are fairly compact in a fixed vibrational basis/Gaussian bath (FVB/GB) approach. An alternative adiabatic vibrational basis/Gaussian bath (AVB/GB) treatment leads to more complicated equations of motion involving adiabatic and nonadiabatic vector potentials. Computational demands for propagation of the parameter equations of motion appear quite manageable for tens or hundreds of atoms and scale similarly with system size in the two cases. Because of the time-scale separation between intermolecular and lattice vibrations, the AVB/GB theory may in some instances require fewer vibrational basis states than the FVB/GB approach. Either framework should enable practical first-principles calculations of nonlinear optical

  11. Interaction dynamics of gap flow with vortex-induced vibration in side-by-side cylinder arrangement (United States)

    Liu, Bin; Jaiman, Rajeev K.


    A numerical investigation of the vortex-induced vibration (VIV) in a side-by-side circular cylinder arrangement has been performed in a two-dimensional laminar flow environment. One of the cylinders is elastically mounted and only vibrates in the transverse direction, while its counterpart remains stationary in a uniform flow stream. When the gap ratio is sufficiently small, the flip-flopping phenomenon of the gap flow can be an additional time-dependent interference to the flow field. This phenomenon was reported in the experimental work of Bearman and Wadcock ["The interaction between a pair of circular cylinders normal to a stream," J. Fluid Mech. 61(3), 499-511 (1973)] in a side-by-side circular cylinder arrangement, in which the gap flow deflects toward one of the cylinders and switched its sides intermittently. Albeit one of the two cylinders is free to vibrate, the flip-flop of a gap flow during VIV dynamics can still be observed outside the lock-in region. The exact moments of the flip-flop phenomenon due to spontaneous symmetry breaking are observed in this numerical study. The significant characteristic vortex modes in the near-wake region are extracted via dynamic modal analysis and the interference between the gap flow and VIV is found to be mutual. In a vibrating side-by-side arrangement, the lock-in region with respect to reduced velocity becomes narrower due to the interference from its stationary counterpart. The frequency lock-in occurs and ends earlier than that of an isolated vibrating circular cylinder subjected to an identical flow environment. Similar to a tandem cylinder arrangement, in the post-lock-in region, the maximum vibration amplitudes are escalated compared with those of an isolated circular cylinder configuration. On the other hand, subjected to the influence from VIV, the biased gap flow deflects toward the vibrating cylinder quasi-stably during the frequency lock-in process. This behavior is different from the reported bi

  12. Dynamic characteristics of a cable-stayed bridge measured from traffic-induced vibrations (United States)

    Wang, Yun-Che; Chen, Chern-Hwa


    This paper studies the dynamic characteristics of the Kao-Ping-Hsi cable-stayed bridge under daily traffic conditions. Experimental data were measured from a structural monitoring system, and system-identification techniques, such as the random decrement (RD) technique and Ibrahim time-domain (ITD) method, were adopted. The first five modes of the bridge were identified for their natural frequencies and damping ratios under different traffic loading conditions, in terms of root-mean-square (RMS) deck velocities. The magnitude of the torsion mode of the Kao-Ping-Hsi cable-stayed bridge is found to be one order-of-magnitude less than the transfer mode, and two orders-of-magnitude less than the vertical modes. Out results indicated that vibrations induced by traffic flow can be used as an indicator to monitor the health of the bridge due to their insensitivity to the natural frequencies of the cable-stayed bridge. Furthermore, the damping ratios may be used as a more sensitive indicator to describe the condition of the bridge.

  13. Dynamic characteristics of an inclined flexible cylinder undergoing vortex-induced vibrations (United States)

    Han, Qinghua; Ma, Yexuan; Xu, Wanhai; Lu, Yan; Cheng, Ankang


    A series of experimental tests were conducted on vortex-induced vibrations (VIV) of a flexible inclined cylinder with a yaw angle equals 45° for investigating the response characteristics in a towing tank. The flexible cylinder model was 5.6 m in length and 16 mm in diameter with an aspect ratio of 350 and a mass ratio of 1.9. The Reynolds numbers ranged from about 800 to 16,000.The strain responses were measured directly in both cross-flow (CF) and in-line (IL) directions and corresponding displacements were obtained using a modal approach. The dynamic response characteristics of the inclined flexible cylinder excited by vortex shedding was examined from the aspect of strain response, displacement amplitudes, dominant modes, response frequencies and drag force coefficients. The experimental results indicated that the CF response amplitude could be up to a value of 3.0D and the IL one more than 1.1D. The dominant modes were from 1 to 3 in CF direction and 1 to 5 in IL direction. And it was found that dominant frequencies increased linearly with the reduced velocity. The multi-modal response of the flexible inclined cylinder model excited by VIV was observed and analyzed. Moreover, the values of drag coefficients were in the range of 0.9-2.6.

  14. Designing a hand rest tremor dynamic vibration absorber using H{sub 2} optimization method

    Energy Technology Data Exchange (ETDEWEB)

    Rahnavard, Mostafa; Dizaji, Ahmad F. [Tehran University, Tehran (Iran, Islamic Republic of); Hashemi, Mojtaba [Amirkabir University, Tehran (Iran, Islamic Republic of); Faramand, Farzam [Sharif University, Tehran (Iran, Islamic Republic of)


    An optimal single DOF dynamic absorber is presented. A tremor has a random nature and then the system is subjected to a random excitation instead of a sinusoidal one; so the H{sub 2} optimization criterion is probably more desirable than the popular H{sub ∞} optimization method and was implemented in this research. The objective of H{sub 2} optimization criterion is to reduce the total vibration energy of the system for overall frequencies. An objective function, considering the elbow joint angle, θ {sub 2}, tremor suppression as the main goal, was selected. The optimization was done by minimization of this objective function. The optimal system, including the absorber, performance was analyzed in both time and frequency domains. Implementing the optimal absorber, the frequency response amplitude of θ{sub 2} was reduced by more than 98% and 80% at the first and second natural frequencies of the primary system, respectively. A reduction of more than 94% and 78%, was observed for the shoulder joint angle, θ{sub 1}. The objective function also decreased by more than 46%. Then, two types of random inputs were considered. For the first type, θ{sub 1} and θ {sub 2} revealed 60% and 39% reduction in their rms values, whereas for the second type, 33% and 50% decrease was observed.

  15. Design of a Real-Time Adaptively Tuned Dynamic Vibration Absorber with a Variable Stiffness Property Using Magnetorheological Elastomer

    Directory of Open Access Journals (Sweden)

    Toshihiko Komatsuzaki


    Full Text Available An elastomer composite with controllable stiffness, known as a magnetorheological elastomer (MRE, is used in a dynamic vibration absorber whose natural frequency is tuned adaptively to the disturbance frequency through the application of an external magnetic field. The field-dependent property test of the fabricated MRE sample shows that the stiffness changes by more than six times compared to the baseline property value at a 40% iron powder volume concentration. The MRE is then used to fabricate a frequency-tunable dynamic absorber for mitigating transient vibrations of a one-degree-of-freedom system. Investigations show that the proposed absorber outperforms a conventional passive-type absorber throughout the tunable frequency range.


    Directory of Open Access Journals (Sweden)

    Gaidaichuk V.V.


    Full Text Available On the basis of the non-holonomic mechanics methods, the problem of the whirling vibrations of a bit of a drillstring, which is prestressed by longitudinal force and rotates under the applied forces is stated. The analysis of the mechanism of the vibration self-excitation is performed. It is shown that they can be both stable and unstable.

  17. The Role of Electronic Excitations on Chemical Reaction Dynamics at Metal, Semiconductor and Nanoparticle Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tully, John C. [Yale Univ., New Haven, CT (United States)


    Chemical reactions are often facilitated and steered when carried out on solid surfaces, essential for applications such as heterogeneous catalysis, solar energy conversion, corrosion, materials processing, and many others. A critical factor that can determine the rates and pathways of chemical reactions at surfaces is the efficiency and specificity of energy transfer; how fast does energy move around and where does it go? For reactions on insulator surfaces energy transfer generally moves in and out of vibrations of the adsorbed molecule and the underlying substrate. By contrast, on metal surfaces, metallic nanoparticles and semiconductors, another pathway for energy flow opens up, excitation and de-excitation of electrons. This so-called “nonadiabatic” mechanism often dominates the transfer of energy and can directly impact the course of a chemical reaction. Conventional computational methods such as molecular dynamics simulation do not account for this nonadiabatic behavior. The current DOE-BES funded project has focused on developing the underlying theoretical foundation and the computational methodology for the prediction of nonadiabatic chemical reaction dynamics at surfaces. The research has successfully opened up new methodology and new applications for molecular simulation. In particular, over the last three years, the “Electronic Friction” theory, pioneered by the PI, has now been developed into a stable and accurate computational method that is sufficiently practical to allow first principles “on-the-fly” simulation of chemical reaction dynamics at metal surfaces.

  18. Dynamic Characteristics of Flow Induced Vibration in a Rotor-Seal System

    Directory of Open Access Journals (Sweden)

    Nan Zhang


    Full Text Available Flow induced vibration is an important factor affecting the performance of the rotor-seal system. From the point of view of flow induced vibration, the nonlinear models of the rotor-seal system are presented for the analysis of the fluid force, which is induced by the interaction between the unstable fluid flow in the seal and the vibrating rotor. The nonlinear characteristics of flow induced vibration in the rotor-seal system are analyzed, and the nonlinear phenomena in the unbalanced rotor-seal system are investigated using the nonlinear models. Various nonlinear phenomena of flow induced vibration in the rotor-seal system, such as synchronization phenomenon and amplitude mutation, are reproduced.

  19. Dynamic Responses and Vibration Control of the Transmission Tower-Line System: A State-of-the-Art Review (United States)

    Chen, Bo; Guo, Wei-hua; Li, Peng-yun; Xie, Wen-ping


    This paper presented an overview on the dynamic analysis and control of the transmission tower-line system in the past forty years. The challenges and future developing trends in the dynamic analysis and mitigation of the transmission tower-line system under dynamic excitations are also put forward. It also reviews the analytical models and approaches of the transmission tower, transmission lines, and transmission tower-line systems, respectively, which contain the theoretical model, finite element (FE) model and the equivalent model; shows the advances in wind responses of the transmission tower-line system, which contains the dynamic effects under common wind loading, tornado, downburst, and typhoon; and discusses the dynamic responses under earthquake and ice loads, respectively. The vibration control of the transmission tower-line system is also reviewed, which includes the magnetorheological dampers, friction dampers, tuned mass dampers, and pounding tuned mass dampers. PMID:25105161

  20. Dynamic responses and vibration control of the transmission tower-line system: a state-of-the-art review. (United States)

    Chen, Bo; Guo, Wei-hua; Li, Peng-yun; Xie, Wen-ping


    This paper presented an overview on the dynamic analysis and control of the transmission tower-line system in the past forty years. The challenges and future developing trends in the dynamic analysis and mitigation of the transmission tower-line system under dynamic excitations are also put forward. It also reviews the analytical models and approaches of the transmission tower, transmission lines, and transmission tower-line systems, respectively, which contain the theoretical model, finite element (FE) model and the equivalent model; shows the advances in wind responses of the transmission tower-line system, which contains the dynamic effects under common wind loading, tornado, downburst, and typhoon; and discusses the dynamic responses under earthquake and ice loads, respectively. The vibration control of the transmission tower-line system is also reviewed, which includes the magnetorheological dampers, friction dampers, tuned mass dampers, and pounding tuned mass dampers.

  1. Engineering and Characterization of Peptides and Proteins at Surfaces and Interfaces: A Case Study in Surface-Sensitive Vibrational Spectroscopy. (United States)

    Ding, Bei; Jasensky, Joshua; Li, Yaoxin; Chen, Zhan


    Understanding molecular structures of interfacial peptides and proteins impacts many research fields by guiding the advancement of biocompatible materials, new and improved marine antifouling coatings, ultrasensitive and highly specific biosensors and biochips, therapies for diseases related to protein amyloid formation, and knowledge on mechanisms for various membrane proteins and their interactions with ligands. Developing methods for measuring such unique systems, as well as elucidating the structure and function relationship of such biomolecules, has been the goal of our lab at the University of Michigan. We have made substantial progress to develop sum frequency generation (SFG) vibrational spectroscopy into a powerful technique to study interfacial peptides and proteins, which lays a foundation to obtain unique and valuable insights when using SFG to probe various biologically relevant systems at the solid/liquid interface in situ in real time. One highlighting feature of this Account is the demonstration of the power of combining SFG with other techniques and methods such as ATR-FTIR, surface engineering, MD simulation, liquid crystal sensing, and isotope labeling in order to study peptides and proteins at interfaces. It is necessary to emphasize that SFG plays a major role in these studies, while other techniques and methods are supplemental. The central role of SFG is to provide critical information on interfacial peptide and protein structure (e.g., conformation and orientation) in order to elucidate how surface engineering (e.g., to vary the structure) can ultimately affect surface function (e.g., to optimize the activity). This Account focuses on the most significant recent progress in research on interfacial peptides and proteins carried out by our group including (1) the development of SFG analysis methods to determine orientations of regular as well as disrupted secondary structures, and the successful demonstration and application of an isotope

  2. Theory of the reaction dynamics of small molecules on metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Jackson, Bret [Univ. of Massachusetts, Amherst, MA (United States)


    The objective of this project has been to develop realistic theoretical models for gas-surface interactions, with a focus on processes important in heterogeneous catalysis. The dissociative chemisorption of a molecule on a metal is a key step in many catalyzed reactions, and is often the rate-limiting step. We have explored the dissociative chemisorption of H2, H2O and CH4 on a variety of metal surfaces. Most recently, our extensive studies of methane dissociation on Ni and Pt surfaces have fully elucidated its dependence on translational energy, vibrational state and surface temperature, providing the first accurate comparisons with experimental data. We have explored Eley-Rideal and hot atom reactions of H atoms with H- and C-covered metal surfaces. H atom interactions with graphite have also been explored, including both sticking and Eley-Rideal recombination processes. Again, our methods made it possible to explain several experiments studying these reactions. The sticking of atoms on metal surfaces has also been studied. To help elucidate the experiments that study these processes, we examine how the reaction dynamics depend upon the nature of the molecule-metal interaction, as well as experimental variables such as substrate temperature, beam energy, angle of impact, and the internal states of the molecules. Electronic structure methods based on Density Functional Theory are used to compute each molecule-metal potential energy surface. Both time-dependent quantum scattering techniques and quasi-classical methods are used to examine the reaction or scattering dynamics. Much of our effort has been directed towards developing improved quantum methods that can accurately describe reactions, as well as include the effects of substrate temperature (lattice vibration).

  3. Dynamic Features of the Highly Excited Vibrational States of the HOCl Non-Integrable System Based on the Dynamic Potential and Lyapunov Exponent Approaches. (United States)

    Wang, Aixing; Fang, Chao; Liu, Yibao


    In this article the dynamic features of the highly excited vibrational states of the hypochlorous acid (HOCl) non-integrable system are studied using the dynamic potential and Lyapunov exponent approaches. On the condition that the 3:1 resonance between the H-O stretching and H-O-Cl bending modes accompany the 2:1 Fermi resonance between the O-Cl stretching and H-O-Cl bending modes, it is found that the dynamic potentials of the highly excited vibrational states vary regularly with different Polyad numbers (P numbers). As the P number increases, the dynamic potentials of the H-O stretching mode remain the same, but those of the H-O-Cl bending mode gradually become complex. In order to investigate the chaotic and stable features of the highly excited vibrational states of the HOCl non-integrable system, the Lyapunov exponents of different energy levels lying in the dynamic potentials of the H-O-Cl bending mode (P = 4 and 5) are calculated. It is shown that the Lyapunov exponents of the energy levels staying in the junction of Morse potential and inverse Morse potential are relative large, which indicates the degrees of chaos for these energy levels is relatively high, but the stabilities of the corresponding states are good. These results could be interpreted as the intramolecular vibrational relaxation (IVR) acting strongly via the HOCl bending motion and causing energy transfers among different modes. Based on the previous studies, these conclusions seem to be generally valid to some extent for non-integrable triatomic molecules.

  4. Full Dimensional Vibrational Calculations for Methane Using AN Accurate New AB Initio Based Potential Energy Surface (United States)

    Majumder, Moumita; Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker; Li, Jun; Guo, Hua; Manzhos, Sergei


    New potential energy surfaces for methane were constructed, represented as analytic fits to about 100,000 individual high-level ab initio data. Explicitly-correlated multireference data (MRCI-F12(AE)/CVQZ-F12) were computed using Molpro [1] and fit using multiple strategies. Fits with small to negligible errors were obtained using adaptations of the permutation-invariant-polynomials (PIP) approach [2,3] based on neural-networks (PIP-NN) [4,5] and the interpolative moving least squares (IMLS) fitting method [6] (PIP-IMLS). The PESs were used in full-dimensional vibrational calculations with an exact kinetic energy operator by representing the Hamiltonian in a basis of products of contracted bend and stretch functions and using a symmetry adapted Lanczos method to obtain eigenvalues and eigenvectors. Very close agreement with experiment was produced from the purely ab initio PESs. References 1- H.-J. Werner, P. J. Knowles, G. Knizia, 2012.1 ed. 2012, MOLPRO, a package of ab initio programs. see 2- Z. Xie and J. M. Bowman, J. Chem. Theory Comput 6, 26, 2010. 3- B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577, 2009. 4- J. Li, B. Jiang and Hua Guo, J. Chem. Phys. 139, 204103 (2013). 5- S Manzhos, X Wang, R Dawes and T Carrington, JPC A 110, 5295 (2006). 6- R. Dawes, X-G Wang, A.W. Jasper and T. Carrington Jr., J. Chem. Phys. 133, 134304 (2010).

  5. Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations (United States)

    Beegum, Shargina; Mary, Y. Sheena; Varghese, Hema Tresa; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Zitko, Jan; Dolezal, Martin; Van Alsenoy, C.


    Using density functional theory technique in the B3LYP approximation and cc-pVDZ (5D, 7F) basis set, the molecular structural parameters and vibrational wave numbers of two cyanopyrazine-2-carboxamide derivatives have been investigated. On the basis of potential energy distribution detailed vibrational assignments of observed FT-IR and FT-Raman bands have been proposed. Using molecular electrostatic potential map relative reactivities towards electrophilic and nucleophilic attack are predicted. The first and second hyperpolarizabilities are calculated and the first hyperpolarizability of the title compounds are greater than that of the standard NLO material urea. Molecular studies reveal that the predicted binding affinities of the best poses were -8.7 kcal/mol for BACPC, -9.0 kcal/mol for CBACPC, and -8.8 kcal/mol for the original inhibitor. Efforts were made in order to investigate local reactivity properties of title compounds as well. In order to do so we have calculated average local ionization energy (ALIE) surfaces, Fukui functions, bond dissociation energies (BDE) (within the framework of DFT calculations) and radial distribution functions (RDF) (within the molecular dynamics simulations). ALIE surfaces and Fukui functions gave us initial information on the site reactivity towards electrophilic and nucleophilic attacks. BDE indicated locations that might be prone to autoxidation mechanism, while RDF indicated which atoms of title molecules are having pronounced interactions with water.

  6. Wind Turbine Loads Induced by Terrain and Wakes: An Experimental Study through Vibration Analysis and Computational Fluid Dynamics

    Directory of Open Access Journals (Sweden)

    Francesco Castellani


    Full Text Available A wind turbine is a very well-known archetype of energy conversion system working at non-stationary regimes. Despite this, a deep mechanical comprehension of wind turbines operating in complicated conditions is still challenging, especially as regards the analysis of experimental data. In particular, wind turbines in complex terrain represent a very valuable testing ground because of the possible combination of wake effects among nearby turbines and flow accelerations caused by the terrain morphology. For these reasons, in this work, a cluster of four full-scale wind turbines from a very complex site is studied. The object of investigation is vibrations, at the level of the structure (tower and drive-train. Data collected by the on-board condition monitoring system are analyzed and interpreted in light of the knowledge of wind conditions and operating parameters collected by the Supervisory Control And Data Acquisition (SCADA. A free flow Computational Fluid Dynamics (CFD simulation is also performed, and it allows one to better interpret the vibration analysis. The main outcome is the interpretation of how wakes and flow turbulences appear in the vibration signals, both at the structural level and at the drive-train level. Therefore, this wind to gear approach builds a connection between flow phenomena and mechanical phenomena in the form of vibrations, representing a precious tool for assessing loads in different working conditions.

  7. Adsorption and desorption of hydrogen at nonpolar GaN (1 1 ¯ 00 ) surfaces: Kinetics and impact on surface vibrational and electronic properties (United States)

    Lymperakis, L.; Neugebauer, J.; Himmerlich, M.; Krischok, S.; Rink, M.; Kröger, J.; Polyakov, V. M.


    The adsorption of hydrogen at nonpolar GaN (1 1 ¯00 ) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For the surface mediated dissociation of H2 and the subsequent adsorption of H, an energy barrier of 0.55 eV has to be overcome. The calculated kinetic surface phase diagram indicates that the reaction is kinetically hindered at low pressures and low temperatures. At higher temperatures ab initio thermodynamics show, that the H-free surface is energetically favored. To validate these theoretical predictions experiments at room temperature and under ultrahigh vacuum conditions were performed. They reveal that molecular hydrogen does not dissociatively adsorb at the GaN (1 1 ¯00 ) surface. Only activated atomic hydrogen atoms attach to the surface. At temperatures above 820 K, the attached hydrogen gets desorbed. The adsorbed hydrogen atoms saturate the dangling bonds of the gallium and nitrogen surface atoms and result in an inversion of the Ga-N surface dimer buckling. The signatures of the Ga-H and N-H vibrational modes on the H-covered surface have experimentally been identified and are in good agreement with the DFT calculations of the surface phonon modes. Both theory and experiment show that H adsorption results in a removal of occupied and unoccupied intragap electron states of the clean GaN (1 1 ¯00 ) surface and a reduction of the surface upward band bending by 0.4 eV. The latter mechanism largely reduces surface electron depletion.

  8. Influence of dynamic soil-structure interaction on building response to ground vibration

    DEFF Research Database (Denmark)

    Andersen, Lars Vabbersgaard


    must be used. In this regard it is often assumed that a no significant back coupling from the building to the ground exists. Thus, a model with free-field vibrations from the ground provides input at the base of the building model. The aim of the present paper is to examine whether—and to which extent......Vibration from traffic and pile driving are an increasing problem in densely populated areas. To assess vibration levels in new or existing buildings near construction sites, roads or railways in the design phase, valid models for prediction of wave transmission via the ground and into a building...

  9. Effect of surface modification and hybridization on dynamic ...

    Indian Academy of Sciences (India)

    The paper evaluates effect of fibre surface modification and hybridization on dynamic mechanical properties of Roystonea regia/epoxy composites. Surface modification involved alkali and silane treatments. Alkali treatment proved to be more effective on dynamic mechanical properties as compared to silane treatment.

  10. Vibrational Diver (United States)

    Kozlov, Victor; Ivanova, Alevtina; Schipitsyn, Vitalii; Stambouli, Moncef


    The paper is concerned with dynamics of light solid in cavity with liquid subjected to rotational vibration in the external force field. New vibrational phenomenon - diving of a light cylinder to the cavity bottom is found. The experimental investigation of a horizontal annulus with a partition has shown that under vibration a light body situated in the upper part of the layer is displaced in a threshold manner some distance away from the boundary. In this case the body executes symmetric tangential oscillations. An increase of the vibration intensity leads to a tangential displacement of the body near the external boundary. This displacement is caused by the tangential component of the vibrational lift force, which appears as soon as the oscillations lose symmetry. In this case the trajectory of the body oscillatory motion has the form of a loop. The tangential lift force makes stable the position of the body on the inclined section of the layer and even in its lower part. A theoretical interpretation has been proposed, which explains stabilization of a quasi-equilibrium state of a light body near the cavity bottom in the framework of vibrational hydromechanics.

  11. Oscillatory and Steady Dynamics of a Cylindrical Body Near the Border of Vibrating Cavity Filled with Liquid (United States)

    Schipitsyn, V. D.; Kozlov, V. G.


    The results of experimental study of vibrational dynamics of cylindrical solid in a rectangular cavity filled with viscous incompressible fluid are generalized. The cavity performs high-frequency translational oscillations in a horizontal plane. Experiments are carried out with bodies of different relative density: more or less than liquid's density. The cylinder oscillates in the cavity under the influence of oscillating inertia force. An averaged force repels the body from the boundary and holds a heavy body over the bottom of the cavity and the light one at some distance from the ceiling. The vibrational lift force depends on the amplitude and frequency of vibrations as well as on the properties of liquid. It is shown that the value of the averaged lift force decreases with increasing dimensionless amplitude. Special attention is paid to the oscillatory behavior of a solid. The rotational oscillations of the body, observed in experiments simultaneously with the translational ones, and fluid motion, excited by an oscillating body, are investigated. The different modes of interaction of the body with the container's boundary were found. The oscillatory dynamics of bodies with different relative density is studied by high-speed video-registration.

  12. A High-Speed Vision-Based Sensor for Dynamic Vibration Analysis Using Fast Motion Extraction Algorithms

    Directory of Open Access Journals (Sweden)

    Dashan Zhang


    Full Text Available The development of image sensor and optics enables the application of vision-based techniques to the non-contact dynamic vibration analysis of large-scale structures. As an emerging technology, a vision-based approach allows for remote measuring and does not bring any additional mass to the measuring object compared with traditional contact measurements. In this study, a high-speed vision-based sensor system is developed to extract structure vibration signals in real time. A fast motion extraction algorithm is required for this system because the maximum sampling frequency of the charge-coupled device (CCD sensor can reach up to 1000 Hz. Two efficient subpixel level motion extraction algorithms, namely the modified Taylor approximation refinement algorithm and the localization refinement algorithm, are integrated into the proposed vision sensor. Quantitative analysis shows that both of the two modified algorithms are at least five times faster than conventional upsampled cross-correlation approaches and achieve satisfactory error performance. The practicability of the developed sensor is evaluated by an experiment in a laboratory environment and a field test. Experimental results indicate that the developed high-speed vision-based sensor system can extract accurate dynamic structure vibration signals by tracking either artificial targets or natural features.

  13. Influence of light-induced conical intersection on the photodissociation dynamics of D2(+) starting from individual vibrational levels. (United States)

    Halász, Gábor J; Csehi, András; Vibók, Ágnes; Cederbaum, Lorenz S


    Previous works have shown that dressing of diatomic molecules by standing or by running laser waves gives rise to the appearance of so-called light-induced conical intersections (LICIs). Because of the strong nonadiabatic couplings, the existence of such LICIs may significantly change the dynamical properties of a molecular system. In our former paper (J. Phys. Chem. A 2013, 117, 8528), the photodissociation dynamics of the D(2)(+) molecule were studied in the LICI framework starting the initial vibrational nuclear wave packet from the superposition of all the vibrational states initially produced by ionizing D(2). The present work complements our previous investigation by letting the initial nuclear wave packets start from different individual vibrational levels of D(2)(+), in particular, above the energy of the LICI. The kinetic energy release spectra, the total dissociation probabilities, and the angular distributions of the photofragments are calculated and discussed. An interesting phenomenon has been found in the spectra of the photofragments. Applying the light-induced adiabatic picture supported by LICI, explanations are given for the unexpected structure of the spectra.

  14. Mastoid vibration affects dynamic postural control during gait in healthy older adults


    Jung Hung Chien; Mukul Mukherjee; Jenny Kent; Nicholas Stergiou


    Vestibular disorders are difficult to diagnose early due to the lack of a systematic assessment. Our previous work has developed a reliable experimental design and the result shows promising results that vestibular sensory input while walking could be affected through mastoid vibration (MV) and changes are in the direction of motion. In the present paper, we wanted to extend this work to older adults and investigate how manipulating sensory input through mastoid vibration (MV) could affect dy...

  15. A study of the structure and dynamics of the interface between a nanoparticle and a surface: the case of Cu and Ag (United States)

    Borrelli, James; Westover, James; Kara, Abdelkader


    We performed a Molecular Dynamics study using the Embedded Atom Method for interatomic potentials for silver and/or copper nanoparticles projectiles incident on Ag and/or Cu (100) surfaces. Nanoparticles in the range of 1 to 2 nm in diameter were used with incident energies ranging from 50 to 500 meV/atom; while the surface temperature is kept at a temperature ranging between 300 and 700K. After collision and thermalization, distributions of nearest neighbor distances show a variety of values that reflect the strength of the local bonding. Using a Real Space Green's Function approach, we have determined the vibrational densities of states and the corresponding thermodynamical functions for a limited number of cases. Results for the vibrational dynamics show a strong effect at the high frequency end of the densities reflecting the stiffness of the bond at the interface. Results for the vibrational enery, entropy, lattice heat capacity as well as Debye temperatures will be presented.

  16. Dynamic recrystallization in friction surfaced austenitic stainless steel coatings

    Energy Technology Data Exchange (ETDEWEB)

    Puli, Ramesh, E-mail:; Janaki Ram, G.D.


    Friction surfacing involves complex thermo-mechanical phenomena. In this study, the nature of dynamic recrystallization in friction surfaced austenitic stainless steel AISI 316L coatings was investigated using electron backscattered diffraction and transmission electron microscopy. The results show that the alloy 316L undergoes discontinuous dynamic recrystallization under conditions of moderate Zener-Hollomon parameter during friction surfacing. - Highlights: Black-Right-Pointing-Pointer Dynamic recrystallization in alloy 316L friction surfaced coatings is examined. Black-Right-Pointing-Pointer Friction surfacing leads to discontinuous dynamic recrystallization in alloy 316L. Black-Right-Pointing-Pointer Strain rates in friction surfacing exceed 400 s{sup -1}. Black-Right-Pointing-Pointer Estimated grain size matches well with experimental observations in 316L coatings.

  17. Collective excitations in liquid DMSO : FIR spectrum, Low frequency vibrational density of states and ultrafast dipolar solvation dynamics

    CERN Document Server

    Hazra, Milan


    Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime. For DMSO, collective excitations as well as single molecule stretches and bends have been measured by different kinds of experiments such as OHD-RIKES and terahertz spectroscopy. In the present work we investigate the intermolecular vibrational spectrum of DMSO through three different computational techniques namely (i) the far-infra red spectrum obtained through Fourier transform of total dipole moment auto time correlation function, (ii) from Fourier transform of the translational and angular velocity time autocorrelation functions and a (iii) quenched normal mode analysis of the parent liquid at 300K. The three spectrum, although exhibit differences among each other, reveal similar features which are in good, semi-quantitative, agreement with experimental results. Study of participation ratio of the density...

  18. Stability of Surface Nanobubbles: A Molecular Dynamics Study

    NARCIS (Netherlands)

    Maheshwari, Shantanu; van der Hoef, Martin Anton; Zhang, Xuehua; Lohse, Detlef


    The stability and growth or dissolution of a single surface nanobubble on a chemically patterned surface are studied by molecular dynamics simulations of binary mixtures consisting of Lennard-Jones (LJ) particles. Our simulations reveal how pinning of the three-phase contact line on the surface can

  19. Free vibration analysis of a rotating hub-functionally graded material beam system with the dynamic stiffening effect (United States)

    Li, L.; Zhang, D. G.; Zhu, W. D.


    A comprehensive dynamic model of a rotating hub-functionally graded material (FGM) beam system is developed based on a rigid-flexible coupled dynamics theory to study its free vibration characteristics. The rigid-flexible coupled dynamic equations of the system are derived using the method of assumed modes and Lagrange's equations of the second kind. The dynamic stiffening effect of the rotating hub-FGM beam system is captured by a second-order coupling term that represents longitudinal shrinking of the beam caused by the transverse displacement. The natural frequencies and mode shapes of the system with the chordwise bending and stretching (B-S) coupling effect are calculated and compared with those with the coupling effect neglected. When the B-S coupling effect is included, interesting frequency veering and mode shift phenomena are observed. A two-mode model is introduced to accurately predict the most obvious frequency veering behavior between two adjacent modes associated with a chordwise bending and a stretching mode. The critical veering angular velocities of the FGM beam that are analytically determined from the two-mode model are in excellent agreement with those from the comprehensive dynamic model. The effects of material inhomogeneity and graded properties of FGM beams on their dynamic characteristics are investigated. The comprehensive dynamic model developed here can be used in graded material design of FGM beams for achieving specified dynamic characteristics.

  20. Hydrogen Bonds and Vibrations of Water on (110) Rutile

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Nitin [ORNL; Neogi, Sanghamitra [Pennsylvania State University; Kent, Paul R [ORNL; Bandura, Andrei V. [St. Petersburg State University, St. Petersburg, Russia; Wesolowski, David J [ORNL; Cole, David R [ORNL; Sofo, Jorge O. [Pennsylvania State University


    We study the relation between hydrogen bonding and the vibrational frequency spectra of water on the (110) surface of rutile (α-TiO2) with three structural layers of adsorbed water. Using ab-initio molecular dynamics simulations at 280, 300 and 320K, we find strong, crystallographically-controlled adsorption sites, in general agreement with synchrotron X-ray and classical MD simulations. We demonstrate that these sites are produced by strong hydrogen bonds formed between the surface oxygen atoms and sorbed water molecules. The strength of these bonds is manifested by substantial broadening of the stretching mode vibrational band. The overall vibrational spectrum obtained from our simulations is in good agreement with inelastic neutron scattering experiments. We correlate the vibrational spectrum with different bonds at the surface in order to transform these vibrational measurements into a spectroscopy of surface interactions.

  1. Surface tension and dynamics of fingering patterns


    Magdaleno Escar, Francesc Xavier; Casademunt i Viader, Jaume


    We study the minimal class of exact solutions of the Saffman-Taylor problem with zero surface tension, which contains the physical fixed points of the regularized (non-zero surface tension) problem. New fixed points are found and the basin of attraction of the Saffman-Taylor finger is determined within that class. Specific features of the physics of finger competition are identified and quantitatively defined, which are absent in the zero surface tension case. This has dramatic consequences f...

  2. Atomistic spin dynamics and surface magnons (United States)

    Etz, Corina; Bergqvist, Lars; Bergman, Anders; Taroni, Andrea; Eriksson, Olle


    Atomistic spin dynamics simulations have evolved to become a powerful and versatile tool for simulating dynamic properties of magnetic materials. It has a wide range of applications, for instance switching of magnetic states in bulk and nano-magnets, dynamics of topological magnets, such as skyrmions and vortices and domain wall motion. In this review, after a brief summary of the existing investigation tools for the study of magnons, we focus on calculations of spin-wave excitations in low-dimensional magnets and the effect of relativistic and temperature effects in such structures. In general, we find a good agreement between our results and the experimental values. For material specific studies, the atomistic spin dynamics is combined with electronic structure calculations within the density functional theory from which the required parameters are calculated, such as magnetic exchange interactions, magnetocrystalline anisotropy, and Dzyaloshinskii-Moriya vectors.

  3. Time-series analysis of vibrational nuclear wave-packet dynamics in D2+ (United States)

    Thumm, Uwe; Niederhausen, Thomas; Feuerstein, Bernold


    We discuss the extent to which measured time-dependent fragment kinetic energy release (KER) spectra and calculated nuclear probability densities can reveal (1) the transition frequencies between stationary vibrational states, (2) the nodal structure of stationary vibrational states, (3) the ground-state adiabatic electronic potential curve of the molecular ion, and (4) the progression of decoherence induced by random interactions with the environment. We illustrate our discussion with numerical simulations for the time-dependent nuclear motion of vibrational wave packets in the D2+ molecular ion caused by the ionization of its neutral D2 parent molecule with an intense pump laser pulse. Based on a harmonic time-series analysis, we suggest a general scheme for the full reconstruction, up to an overall phase factor, of the initial wave packets based on measured KER spectra. We apply this scheme in a numerical simulation for vibrational wave packets in D2+ molecular ions and show how this reconstruction allows the clear distinction between commonly assumed stationary vibrational state distributions of the molecular ion following the ionization of D2 .

  4. Measuring unbalance-induced vibrations in rotating tools

    Directory of Open Access Journals (Sweden)

    Kimmelmann Martin


    Full Text Available Unbalances in a tool cause vibrations of the spindle and the machine itself and lead to a waviness of the machined workpiece surface. This paper presents an experimental and analytical procedure for optically measuring the unbalance-induced displacements of the tool centre point (TCP. Therefore, a new method is introduced to determine the dynamic vibrations of a tool by comparing the geometrical profile of the tool with the dynamical profile at a high rotational speed. The necessary steps for measuring the signals and calculating the underlying dynamic vibrations of the tool are presented here. Afterwards, the unbalance-induced vibrations of a milling tool are shown as well as their influence on the eccentricity of the rotation axis. With this newly introduced method it is possible to directly link the displacements of the tool under rotation to the waviness of the workpiece surface and the dynamic stiffness of machine tools.

  5. Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC2. (United States)

    Koput, Jacek


    The accurate ground-state potential energy surface of silicon dicarbide, SiC2 , has been determined from ab initio calculations using the coupled-cluster approach. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The core-electron correlation, higher-order valence-electron correlation, and scalar relativistic effects were taken into account. The potential energy barrier to the linear SiCC configuration was predicted to be 1782 cm(-1) . The vibration-rotation energy levels of the SiC2 , (29) SiC2 , (30) SiC2 , and SiC(13) C isotopologues were calculated using a variational method. The experimental vibration-rotation energy levels of the main isotopologue were reproduced to high accuracy. In particular, the experimental energy levels of the highly anharmonic vibrational ν3 mode of SiC2 were reproduced to within 6.7 cm(-1) , up to as high as the v3  = 16 state. © 2016 Wiley Periodicals, Inc.

  6. Theoretical study of the dynamics and kinetics of the O + CS → CO + S chemical laser reaction, where CO shows a very high vibrational excitation. (United States)

    Gamallo, Pablo; Francia, Rafael; Martínez, Rodrigo; Sayós, Ramón; González, Miguel


    The dynamics and kinetics of the O((3)P) + CS(X(1)Σ(+)) → CO(X(1)Σ(+)) + S((3)P) chemical laser reaction was studied theoretically in detail for the first time, as a function of collision energy (0.0388-2.0 eV) and rovibrational excitation of CS. This was made using the quasi-classical trajectory (QCT) method and employing the best ab initio analytical ground potential energy surface (1(3)A' PES) available. A broad set of properties was determined, including scalar and vector properties, and the reaction mode. The behaviors observed and the considerable formation of OCS collision complexes were interpreted from some characteristics of the PES (early barrier, shallow minimum in the exit channel, and high exoergicity (mainly channeled into CO vibration; up to ∼81% of the available energy)) and the kinematics. The QCT vibrational and rotational CO populations and the vector properties show a quite good agreement with experiments, but the QCT rate constants disagree. To better account for the kinetics, we performed CASPT2/aug-cc-pVTZ ab initio calculations on the stationary points along the minimum energy path of the ground and first excited (1(3)A'') PESs. The transition state theory, which can be satisfactorily applied here, leads to rate constants (100-2000 K) that are quite close to the measured ones, where comparison is possible (150-300 K). We expect that these results will encourage further theoretical and experimental developments.

  7. Surface and interface dynamics in multilayered systems

    NARCIS (Netherlands)

    Tsarfati, Tim


    In the broad scientific field of thin films, applications have rapidly expanded since the second half of the 20th century, as has been described in the valorization chapter. This thesis describes research at the interface between surface chemistry and physics. The characterization of d-metal surface

  8. Fructose-water-dimethylsulfoxide interactions by vibrational spectroscopy and molecular dynamics simulations. (United States)

    Nikolakis, Vladimiros; Mushrif, Samir H; Herbert, Bryon; Booksh, Karl S; Vlachos, Dionisios G


    The solvation of fructose in dimethyl sulfoxide (DMSO) and DMSO-H(2)O (or DMSO-D(2)O) mixtures was investigated using vibrational spectroscopy (Raman, ATR/FTIR) and molecular dynamics (MD) simulations. The analysis of the fructose hydroxyl hydrogen-DMSO oxygen radial distribution function showed that the coordination number of DMSO around the furanose form of fructose is ~3.5. This number is smaller than the number of hydroxyl groups of fructose because one DMSO molecule is shared between two hydroxyl groups and because intramolecular hydrogen bonds are formed. In the case of fructose-DMSO mixtures, a red shift of the Raman S═O asymmetric stretch is observed, which indicates that fructose breaks the DMSO clusters through strong hydrogen bonding between the hydrogen atoms of its hydroxyl groups and the oxygen atom of DMSO. The Raman scattering cross sections of the DMSO S═O stretch when a DMSO molecule interacts with another DMSO molecule, a fructose molecule, or a water molecule were estimated from the spectra of the binary mixtures using the coordination numbers from MD simulations. It was also possible to use these values together with the MD-estimated coordination numbers to satisfactorily predict the effect of the water fraction on the Raman scattering intensity of the S═O stretching band in ternary mixtures. MD simulations also showed that, with increasing water content, the DMSO orientation around fructose changed, with the sulfur atom moving away from the carbohydrate. The deconvolution of the fructose IR OH stretching region revealed that the hydroxyls of fructose can be separated into two groups that participate in hydrogen bonds of different strengths. MD simulations showed that the three hydroxyls of the fructose ring form stronger hydrogen bonds with the solvent than the remaining hydroxyls, providing an explanation for the experimental observations. Finally, analysis of ATR/FTIR spectra revealed that, with increasing water content, the average

  9. Vortex dynamics and flow-induced vibrations arising from a vortex ring passing tangentially over a flexible plate (United States)

    Pirnia, Alireza; Hu, JiaCheng; Peterson, Sean D.; Erath, Byron D.


    The extraction of energy from vortical structures advecting through an ambient environment is a topic of interest due to the potential to power miniature in situ sensors and monitors. This work investigates the vortex dynamics and flow-induced vibrations of a flexible plate arising from a vortex ring passing tangentially over it. Experimental measurements of the flow field and plate dynamics are performed in tandem with a coupled potential flow/Kirchhoff-Love plate model in order to (i) elucidate the physics of the vortex-plate interactions in the specified orientation and relate the energy exchange between the ring and the plate to the attendant vortex dynamics; (ii) validate the potential flow model and provide any needed corrections to account for the simplifying assumptions; and (iii) provide empirical data for estimating energy harvesting capabilities in the specified orientation. The plate loading arises as a result of an initial down-wash, followed quickly by a region of reduced pressure as the vortex core passes over the plate. The fundamental physics of the interaction is discussed, identifying three regimes. When the centerline of the vortex ring is positioned greater than approximately 2 vortex ring radii away from the plate it can be considered to be in the far-field, and the resulting vibrations are well predicted through potential flow, once the plate dynamics are corrected for edge effects arising from a finite plate width. As the offset distance of the vortex ring is decreased, diffusion of induced vorticity on the plate into the flow field significantly alters the fluid dynamics, pressure loading, and the resultant plate dynamics, and dramatically increases the strain energy in comparison with the potential flow model predictions. A first-order correction to the potential flow model is proposed to account for the finite plate width, while empirical correlations are presented for the plate strain energy in cases where ring/induced vorticity

  10. Comparison Study on the Exact Dynamic Stiffness Method for Free Vibration of Thin and Moderately Thick Circular Cylindrical Shells

    Directory of Open Access Journals (Sweden)

    Xudong Chen


    Full Text Available Comparison study on free vibration of circular cylindrical shells between thin and moderately thick shell theories when using the exact dynamic stiffness method (DSM formulation is presented. Firstly, both the thin and moderately thick dynamic stiffness formulations are examined. Based on the strain and kinetic energy, the vibration governing equations are expressed in the Hamilton form for both thin and moderately thick circular cylindrical shells. The dynamic stiffness is assembled in a similar way as that in classic skeletal theory. With the employment of the Wittrick-Williams algorithm, natural frequencies of circular cylindrical shells can be obtained. A FORTRAN code is written and used to compute the modal characteristics. Numerical examples are presented, verifying the proposed computational framework. Since the DSM is an exact approach, the advantages of high accuracy, no-missing frequencies, and good adaptability to various geometries and boundary conditions are demonstrated. Comprehensive parametric studies on the thickness to radius ratio (h/r and the length to radius ratio (L/r are performed. Applicable ranges of h/r are found for both thin and moderately thick DSM formulations, and influences of L/r on frequencies are also investigated. The following conclusions are reached: frequencies of moderately thick shells can be considered as alternatives to those of thin shells with high accuracy where  h/r is small and L/r is large, without any observation of shear locking.

  11. Study of the Internal Flow and Evaporation Characteristic Inside a Water Droplet on a Vertical Vibrating Hydrophobic Surface

    Energy Technology Data Exchange (ETDEWEB)

    Park, Chang-Seok; Lim, Hee-Chang [Pusan Nat’l Univ., Busan (Korea, Republic of)


    Thermal Marangoni flow has been observed inside droplets on heated surfaces, finally resulting in a coffee stain effect. This study aims to visualize and control the thermal Marangoni flow by employing periodic vertical vibration. The variations in the contact angle and internal volume of the droplet as it evaporates is observed by using a combination of continuous light and a still camera. With regard to the internal velocity, the particle image velocimetry system is applied to visualize the internal thermal Marangoni flow. In order to estimate the internal temperature gradient and surface tension on the surface of a droplet, the theoretical model based on the conduction and convection theory of heat transfer is applied. Thus, the internal velocity increases with an increase in plate temperature. The flow directions of the Marangoni and gravitational flows are opposite, and hence, it may be possible to control the coffee stain effect.

  12. Active Vibration Control of a Flexible Structure Using Piezoceramic Actuators

    Directory of Open Access Journals (Sweden)

    J. Fei


    Full Text Available Considerable attention has been devoted recently to active vibration control using intelligent materials as actuators. This paper presents results on active control schemes for vibration suppression of flexible steel cantilever beam with bonded piezoelectric actuators. The PZT patches are surface bonded near the fixed end of flexible steel cantilever beam. The dynamic model of the flexible steel cantilever beam is derived. Active vibration control methods, strain rate feedback control (SRF, positive position feedback control (PPF are investigated and implemented using xPC Target real-time system. Experimental results demonstrate that the SRF control and PPF control achieve effective vibration suppression results of steel cantilever beam.

  13. Electric field dependent structural and vibrational properties of the Si(100)-H(2 x 1) surface and its implications for STM induced hydrogen desorption

    DEFF Research Database (Denmark)

    Stokbro, Kurt


    We report a first principles study of the structure and the vibrational properties of the Si(100)-H(2 x 1) surface in an electric field. The calculated vibrational parameters are used to model the vibrational modes in the presence of the electric field corresponding to a realistic scanning...... at room temperature). We calculate the implications for current induced desorption of H using a recently developed first principles model of electron inelastic scattering. The calculations show that inelastic scattering events with energy transfer n (h) over bar omega, where n>1, play an important role...

  14. Coupled dynamics of vortex-induced vibration and stationary wall at low Reynolds number (United States)

    Li, Zhong; Jaiman, Rajeev K.; Khoo, Boo Cheong


    The flow past an elastically mounted circular cylinder placed in proximity to a plane wall is numerically studied in both two dimensions (2D) and three dimensions (3D). This paper aims to explain the mechanism of the cylinder bottom shear layer roll-up suppression in the context of laminar vortex-induced vibration (VIV) of a cylinder placed in the vicinity of a plane stationary wall. In 2D simulations, VIV of a near-wall cylinder with structure-to-displaced fluid mass ratios of m* = 2 and 10 is investigated at the Reynolds number of Re = 100 at a representative gap ratio of e/D = 0.90, where e denotes the gap distance between the cylinder surface and the plane wall. First, the cylinder is placed at five different upstream distances, LU, to study the effects of the normalized wall boundary layer thickness, δ /D , on the hydrodynamic quantities involved in the VIV of a near-wall cylinder. It is found that the lock-in range shifts towards the direction of the higher reduced velocity Ur as δ /D increases and that the lock-in range widens as m* reduces. Second, via visualization of the vortex shedding patterns, four different modes are classified and the regime maps are provided for both m* = 2 and 10. Third, the proper orthogonal decomposition analysis is employed to assess the cylinder bottom shear layer roll-up suppression mechanism. For 3D simulations at Re = 200, the circular cylinder of a mass ratio of m* = 10 with a spanwise length of 4D is placed at a gap ratio of e/D = 0.90 and an upstream distance of LU = 10D. The 3D vortex patterns are investigated to re-affirm the vortex shedding suppression mechanism. The pressure distributions around the cylinder are identified within one oscillation cycle of VIV. The pressure and the shear stress distributions on the bottom wall are examined to demonstrate the effects of near-wall VIV on the force distributions along the plane wall. It is found that both the suction pressure and the shear stress right below the cylinder

  15. Vibrational cooling dynamics of a [FeFe]-hydrogenase mimic probed by time-resolved infrared spectroscopy. (United States)

    Caplins, Benjamin W; Lomont, Justin P; Nguyen, Son C; Harris, Charles B


    Picosecond time-resolved infrared spectroscopy (TRIR) was performed for the first time on a dithiolate bridged binuclear iron(I) hexacarbonyl complex ([Fe₂(μ-bdt)(CO)₆], bdt = benzene-1,2-dithiolate) which is a structural mimic of the active site of the [FeFe]-hydrogenase enzyme. As these model active sites are increasingly being studied for their potential in photocatalytic systems for hydrogen production, understanding their excited and ground state dynamics is critical. In n-heptane, absorption of 400 nm light causes carbonyl loss with low quantum yield (<10%), while the majority (ca. 90%) of the parent complex is regenerated with biexponential kinetics (τ₁ = 21 ps and τ₂ = 134 ps). In order to understand the mechanism of picosecond bleach recovery, a series of UV-pump TRIR experiments were performed in different solvents. The long time decay (τ₂) of the transient spectra is seen to change substantially as a function of solvent, from 95 ps in THF to 262 ps in CCl₄. Broadband IR-pump TRIR experiments were performed for comparison. The measured vibrational lifetimes (T₁(avg)) of the carbonyl stretches were found to be in excellent correspondence to the observed τ₂ decays in the UV-pump experiments, signifying that vibrationally excited carbonyl stretches are responsible for the observed longtime decays. The fast spectral evolution (τ₁) was determined to be due to vibrational cooling of low frequency modes anharmonically coupled to the carbonyl stretches that were excited after electronic internal conversion. The results show that cooling of both low and high frequency vibrational modes on the electronic ground state give rise to the observed picosecond TRIR transient spectra of this compound, without the need to invoke electronically excited states.

  16. Excited state dynamics of liquid water near the surface

    Directory of Open Access Journals (Sweden)

    Schultz Thomas


    Full Text Available Time resolved photoelectron spectroscopy explores the excited state dynamics of liquid water in presence of cations close to the surface. A transient hydrated electroncation complex is observed.

  17. Vibration of hydraulic machinery

    CERN Document Server

    Wu, Yulin; Liu, Shuhong; Dou, Hua-Shu; Qian, Zhongdong


    Vibration of Hydraulic Machinery deals with the vibration problem which has significant influence on the safety and reliable operation of hydraulic machinery. It provides new achievements and the latest developments in these areas, even in the basic areas of this subject. The present book covers the fundamentals of mechanical vibration and rotordynamics as well as their main numerical models and analysis methods for the vibration prediction. The mechanical and hydraulic excitations to the vibration are analyzed, and the pressure fluctuations induced by the unsteady turbulent flow is predicted in order to obtain the unsteady loads. This book also discusses the loads, constraint conditions and the elastic and damping characters of the mechanical system, the structure dynamic analysis, the rotor dynamic analysis and the system instability of hydraulic machines, including the illustration of monitoring system for the instability and the vibration in hydraulic units. All the problems are necessary for vibration pr...

  18. The Shock and Vibration Bulletin. Part 2. Model Test and Analysis, Testing Techniques, Machinery Dynamics, Isolation and Damping, Structural Dynamics (United States)


    jBfr 5? JOR JS T SIONAL/lBRATIONjerF^EAR-RANCHED PROPULSION.gVSTEMS j... 117 / H.F. Tavares, Cepstrum Engenharia Ltda., Rio de Janeiro, Brazil and V...MODELLING IN FINITE ELEMENT ANALYSES OF TORSIONAL VIBRATION OF GEAR-BRANCHED PROPULSION SYSTEMS H. F. Tavares Cepstrum Engenharia Ltda. S8o Paulo

  19. Collision dynamics of methyl radicals and highly vibrationally excited molecules using crossed molecular beams

    Energy Technology Data Exchange (ETDEWEB)

    Chu, P.M.Y.


    The vibrational to translational (V{yields}T) energy transfer in collisions between large highly vibrationally excited polyatomics and rare gases was investigated by time-of-flight techniques. Two different methods, UV excitation followed by intemal conversion and infrared multiphoton excitation (IRMPE), were used to form vibrationally excited molecular beams of hexafluorobenzene and sulfur hexafluoride, respectively. The product translational energy was found to be independent of the vibrational excitation. These results indicate that the probability distribution function for V{yields}T energy transfer is peaked at zero. The collisional relaxation of large polyatomic molecules with rare gases most likely occurs through a rotationally mediated process. Photodissociation of nitrobenzene in a molecular beam was studied at 266 nm. Two primary dissociation channels were identified including simple bond rupture to produce nitrogen dioxide and phenyl radical and isomerization to form nitric oxide and phenoxy radical. The time-of-flight spectra indicate that simple bond rupture and isomerization occurs via two different mechanisms. Secondary dissociation of the phenoxy radicals to carbon monoxide and cyclopentadienyl radicals was observed as well as secondary photodissociation of phenyl radical to give H atom and benzyne. A supersonic methyl radical beam source is developed. The beam source configuration and conditions were optimized for CH{sub 3} production from the thermal decomposition of azomethane. Elastic scattering of methyl radical and neon was used to differentiate between the methyl radicals and the residual azomethane in the molecular beam.

  20. Collision dynamics of methyl radicals and highly vibrationally excited molecules using crossed molecular beams

    Energy Technology Data Exchange (ETDEWEB)

    Chu, Pamela Mei-Ying [Univ. of California, Berkeley, CA (United States)


    The vibrational to translational (V→T) energy transfer in collisions between large highly vibrationally excited polyatomics and rare gases was investigated by time-of-flight techniques. Two different methods, UV excitation followed by intemal conversion and infrared multiphoton excitation (IRMPE), were used to form vibrationally excited molecular beams of hexafluorobenzene and sulfur hexafluoride, respectively. The product translational energy was found to be independent of the vibrational excitation. These results indicate that the probability distribution function for V→T energy transfer is peaked at zero. The collisional relaxation of large polyatomic molecules with rare gases most likely occurs through a rotationally mediated process. Photodissociation of nitrobenzene in a molecular beam was studied at 266 nm. Two primary dissociation channels were identified including simple bond rupture to produce nitrogen dioxide and phenyl radical and isomerization to form nitric oxide and phenoxy radical. The time-of-flight spectra indicate that simple bond rupture and isomerization occurs via two different mechanisms. Secondary dissociation of the phenoxy radicals to carbon monoxide and cyclopentadienyl radicals was observed as well as secondary photodissociation of phenyl radical to give H atom and benzyne. A supersonic methyl radical beam source is developed. The beam source configuration and conditions were optimized for CH3 production from the thermal decomposition of azomethane. Elastic scattering of methyl radical and neon was used to differentiate between the methyl radicals and the residual azomethane in the molecular beam.

  1. Dynamic Analysis of a non-linear vibrating circular cylindrical shell ...

    African Journals Online (AJOL)

    We investigated in this paper the effect of non-linear vibration of a circular cylindrical shell subject to axially symmetric loading. We consider the approximation of the equation using the regular perturbation technique and thereby solving the resulting linear equation analytically. The result indicates an exponential decay ...

  2. First principles study of vibrational dynamics of ceria-titania hybrid clusters (United States)

    Majid, Abdul; Bibi, Maryam


    Density functional theory based calculations were performed to study vibrational properties of ceria, titania, and ceria-titania hybrid clusters. The findings revealed the dominance of vibrations related to oxygen when compared to those of metallic atoms in the clusters. In case of hybrid cluster, the softening of normal modes related to exterior oxygen atoms in ceria and softening/hardening of high/low frequency modes related to titania dimmers are observed. The results calculated for monomers conform to symmetry predictions according to which three IR and three Raman active modes were detected for TiO2, whereas two IR active and one Raman active modes were observed for CeO2. The comparative analysis indicates that the hybrid cluster CeTiO4 contains simultaneous vibrational fingerprints of the component dimmers. The symmetry, nature of vibrations, IR and Raman activity, intensities, and atomic involvement in different modes of the clusters are described in detail. The study points to engineering of CeTiO4 to tailor its properties for technological visible region applications in photocatalytic and electrochemical devices.

  3. Dynamic Vibration Analysis of Heavy Vehicle Truck Transmission Gearbox Housing Using FEA

    Directory of Open Access Journals (Sweden)

    Ashwani Kumar


    Full Text Available The main objective of this original research article is to study the loose fixture mounting affect of heavy vehicle transmission gearbox housing. The studies were completed in three phases. In first phase the aim was to find the actual suitable boundary condition. After finding the boundary condition in second phase the fixture bolts were loosened to monitor the affect of looseness and in third phase the positional looseness based study were completed. The looseness of transmission housing causes heavy vibration and noise. In order to prevent this noise and vibration the transmission housing is tightly mounted on the chassis frame using bolts. In our design transmission housing is constraint on chassis frame using 37 bolts. Truck transmission system determines the level of noise together with the chassis, engine and bodywork. Vehicle transmissions under torsional vibration condition caused rattling and clattering noises. Reciprocity Principle was used to determine the failure frequencies for transmission housing. In reciprocity principle gear and shafts are suppressed and all the forces transmitted through the bearings are applied on the empty housing. FEA based ANSYS 14.5 has been used as analysis tool. The free vibration frequency for zero displacement condition varies from 1669 Hz to 2865 Hz and for loose transmission casing frequency varies from 1311 Hz to 3110 Hz. The analysis have theoretical and practical aspects and useful for transmission housing structure optimization.

  4. Ultrafast electron, lattice and spin dynamics on rare earth metal surfaces. Investigated with linear and nonlinear optical techniques

    Energy Technology Data Exchange (ETDEWEB)

    Radu, I.E.


    This thesis presents the femtosecond laser-induced electron, lattice and spin dynamics on two representative rare-earth systems: The ferromagnetic gadolinium Gd(0001) and the paramagnetic yttrium Y(0001) metals. The employed investigation tools are the time-resolved linear reflectivity and second-harmonic generation, which provide complementary information about the bulk and surface/interface dynamics, respectively. The femtosecond laser excitation of the exchange-split surface state of Gd(0001) triggers simultaneously the coherent vibrational dynamics of the lattice and spin subsystems in the surface region at a frequency of 3 THz. The coherent optical phonon corresponds to the vibration of the topmost atomic layer against the underlying bulk along the normal direction to the surface. The coupling mechanism between phonons and magnons is attributed to the modulation of the exchange interaction J between neighbour atoms due to the coherent lattice vibration. This leads to an oscillatory motion of the magnetic moments having the same frequency as the lattice vibration. Thus these results reveal a new type of phonon-magnon coupling mediated by the modulation of the exchange interaction and not by the conventional spin-orbit interaction. Moreover, we show that coherent spin dynamics in the THz frequency domain is achievable, which is at least one order of magnitude faster than previously reported. The laser-induced (de)magnetization dynamics of the ferromagnetic Gd(0001) thin films have been studied. Upon photo-excitation, the nonlinear magneto-optics measurements performed in this work show a sudden drop in the spin polarization of the surface state by more than 50% in a <100 fs time interval. Under comparable experimental conditions, the time-resolved photoemission studies reveal a constant exchange splitting of the surface state. The ultrafast decrease of spin polarization can be explained by the quasi-elastic spin-flip scattering of the hot electrons among spin

  5. Arc-Surfaced Frictional Damper for Vibration Control in Container Crane

    Directory of Open Access Journals (Sweden)

    Gongxian Wang


    Full Text Available In this paper, a new arc-surfaced frictional damper (AFD is proposed and its hysteretic behavior is experimentally studied. Then the device is applied to container crane based on a seesaw mechanism. The major advantage of the seesaw damping system is that the long tension cables can be utilized as bracing between the seesaw member and the portal legs to avoid compression and buckling of the cables. A simplified trilinear force-displacement model on the basis of experimental results is adopted to represent the hysteretic behavior of AFD. After that, seismic responses of container crane with and without dampers to four earthquakes are studied using nonlinear dynamic time-history analysis. Besides this system, a diagonal-brace-AFD system is studied for comparison. A method based on the displacement and energy dissipation ratio is proposed to find the optimum slip force for seesaw damping system. Performance of AFD control system is assessed though various parameters including displacement and maximum portal frame drift angle. Results prove a feasible application of AFD control system to absorb large amounts of seismic energy and significantly reduce the structural responses.

  6. Riemann Surfaces: Vector Bundles, Physics, and Dynamics

    DEFF Research Database (Denmark)

    Sikander, Shehryar

    We construct quantum representation of a subgroup of the mapping class group of a genus two surface. Our construction relies on realizing this subgroup as the orbifold fundamental group of a Teichmueller curve, pulling back the Hitchin connection to this Tecihmueller curve, and computing the mono...

  7. Simulasi Aplikasi Dynamic Vibration Absorber Sebagai Peredam Getaran Pada Mesin Ignitor Cooling Fan Di PT. PJB UP Gresik

    Directory of Open Access Journals (Sweden)

    Cathlea Selly Ersandi


    Full Text Available Semua mesin yang sedang beroperasi pasti akan menghasilkan getaran (vibrasi. Namun seiring dengan bertambahnya usia mesin mengakibatkan getaran yang semakin besar dapat menyebabkan kerusakan pada konstruksi mesin itu sendiri dan pondasi yang menopang mesin tersebut. Untuk dapat meredam getaran pada mesin tersebut dapat dilakukan dengan menambahkan peredam getaran untuk meminimalkan gaya eksitasi yang dihasilkan mesin. Salah satu metode peredaman getaran adalah dengan memasangkan Dynamic Vibration Absorber (DVA pada bagian sistem tersebut. Pada tugas akhir ini akan dilakukan simulasi peredaman getaran menggunakan Dynamic Vibration Absorber (DVA pada mesin Ignitor Cooling Fan di PT. PJB UP Gresik. Simulasi dilakukan dengan mengubah nilai parameter DVA yaitu m, k dan c sehingga didapatkan respon sistem yang terbaik yakni memiliki nilai amplitudo simpangan yang paling rendah. Berdasarkan simulasi yang telah dilakukan diketahui bahwa semakin besar nilai massa maka semakin kecil amplitudo, sebaliknya semakin besar nilai konstanta pegas (k dan redaman (c maka semakin besar nilai amplitudonya. Respon optimumnya berada nilai amplitudo simpangan terendah 0,286. Nilai parameter getaran pada respon tersebut adalah pada massa (M 500 kg, konstanta pegas (k 3000 N/m dan redaman (c 400 N.s/m. Dimana pada nilai paremeter tersebut dapat menurunkan amplitudo simpangan sebesar 63,84%.

  8. Collective excitations in liquid dimethyl sulfoxide (DMSO): FIR spectrum, low frequency vibrational density of states, and ultrafast dipolar solvation dynamics (United States)

    Hazra, Milan K.; Bagchi, Biman


    Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through a study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime. For DMSO, collective excitations as well as single molecule stretches and bends have been measured by different kinds of experiments such as OHD-RIKES and terahertz spectroscopy. In the present work, we investigate the intermolecular vibrational spectrum of DMSO through three different computational techniques namely (i) the far-infrared spectrum obtained through the Fourier transform of total dipole moment auto-time correlation function, (ii) from the Fourier transform of the translational and angular velocity time autocorrelation functions, and (iii) a quenched normal mode analysis of the parent liquid at 300 K. The three spectra, although exhibit differences among each other, reveal similar features which are in good, semi-quantitative, agreement with experimental results. The study of participation ratio of the density of states obtained from the normal mode analysis shows that the broad spectrum around 100 cm-1 involves collective oscillations of 300-400 molecules. Dipolar solvation dynamics exhibit ultrafast energy relaxation with an initial time constant around 157 fs which can be attributed to the coupling to the collective excitations. We compare the properties of DMSO with those of water vis-a-vis the existence of the low frequency collective modes. Last, we find that the collective excitation spectrum exhibits strong temperature dependence.

  9. Collective excitations in liquid dimethyl sulfoxide (DMSO): FIR spectrum, low frequency vibrational density of states, and ultrafast dipolar solvation dynamics. (United States)

    Hazra, Milan K; Bagchi, Biman


    Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through a study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime. For DMSO, collective excitations as well as single molecule stretches and bends have been measured by different kinds of experiments such as OHD-RIKES and terahertz spectroscopy. In the present work, we investigate the intermolecular vibrational spectrum of DMSO through three different computational techniques namely (i) the far-infrared spectrum obtained through the Fourier transform of total dipole moment auto-time correlation function, (ii) from the Fourier transform of the translational and angular velocity time autocorrelation functions, and (iii) a quenched normal mode analysis of the parent liquid at 300 K. The three spectra, although exhibit differences among each other, reveal similar features which are in good, semi-quantitative, agreement with experimental results. The study of participation ratio of the density of states obtained from the normal mode analysis shows that the broad spectrum around 100 cm -1 involves collective oscillations of 300-400 molecules. Dipolar solvation dynamics exhibit ultrafast energy relaxation with an initial time constant around 157 fs which can be attributed to the coupling to the collective excitations. We compare the properties of DMSO with those of water vis-a-vis the existence of the low frequency collective modes. Last, we find that the collective excitation spectrum exhibits strong temperature dependence.

  10. Nonlinear Dynamics of a Spring-Supported Piston in a Vibrated Liquid-Filled Housing: II. Experiments (United States)

    O'Hern, T. J.; Torczynski, J. R.; Clausen, J. R.


    The nonlinear dynamics of a piston supported by a spring in a vibrated liquid-filled housing is investigated experimentally. The housing containing the piston and the liquid is subjected to vibrations along its axis. A post fixed to the housing penetrates a hole through the piston and produces a flow resistance that depends on piston position. Flexible bellows attached to the housing ends enable the piston, liquid, and bellows to execute a collective motion that forces little liquid through the flow resistance. The low damping of this motion leads to a resonance, at which the flow-resistance nonlinearity produces a net force on the piston that can cause it to compress its spring. Experiments are performed to investigate the nonlinear dynamics of this system, and these results are compared to theoretical and numerical results. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  11. Surface effects on the free vibration behavior of postbuckled circular higher-order shear deformable nanoplates including geometrical nonlinearity (United States)

    Sahmani, S.; Bahrami, M.; Ansari, R.


    This investigation deals with the free vibration characteristics of circular higher-order shear deformable nanoplates around the postbuckling configuration incorporating surface effects. Using the Gurtin-Murdoch elasticity theory, a size-dependent higher-order shear deformable plate model is developed which takes account all surface effects including surface elasticity, surface stress and surface density. Geometrical nonlinearity is considered based on the von Karman type nonlinear strain-displacement relationships. Also, in order to satisfy the balance conditions between bulk and surfaces of nanoplate, it is assumed that the normal stress is distributed cubically through the thickness of nanoplate. Hamilton's principle is utilized to derive non-classical governing differential equations of motion and related boundary conditions. Afterwards, an efficient numerical methodology based on a generalized differential quadrature (GDQ) method is employed to solve numerically the problem so as to discretize the governing partial differential equations along various edge supports using Chebyshev-Gauss-Lobatto grid points and pseudo arc-length continuation technique. A comparison between the results of present non-classical model and those of the classical plate theory is conducted. It is demonstrated that in contrast to the prebuckling domain, for a specified value of axial load in the postbuckling domain, increasing the plate thickness leads to higher frequencies.

  12. A First-Principles Molecular Dynamics Study of the Solvation Shell Structure, Vibrational Spectra, Polarity, and Dynamics around a Nitrate Ion in Aqueous Solution. (United States)

    Yadav, Sushma; Choudhary, Ashu; Chandra, Amalendu


    A first-principles molecular dynamics study is presented for the structural, dynamical, vibrational, and dipolar properties of the solvation shell of a nitrate ion in deuterated water. A detailed description of the anisotropic structure of the solvation shell is presented through calculations of various structural distributions in different conical shells around the perpendicular axis of the ion. The nitrate ion-water dimer potential energies are also calculated for many different orientations of water. The average vibrational stretch frequency of OD modes in the solvation shell is found to be higher than that of other OD modes in the bulk, which signifies a weakening of hydrogen bonds in the hydration shell. A splitting of the NO stretch frequencies and an associated fast spectral diffusion of the solute are also observed in the current study. The dynamics of rotation and hydrogen bond relaxation are found to be faster in the hydration shell than that in the bulk water. The residence time of water in the hydration shell is, however, found to be rather long. The nitrate ion is found to have a dipole moment of 0.9 D in water which can be attributed to its fluctuating interactions with the surrounding water.

  13. Sperm cell surface dynamics during activation and fertilization

    NARCIS (Netherlands)

    Boerke, A.|info:eu-repo/dai/nl/304822922


    Before the sperm cell can reach the oocyte it needs to be activated and to undergo a series of preparative steps. The sperm surface dynamics was studied in relation to this activation process and the modifications and removal of sperm surface components havebeen investigated. Bicarbonate-induced

  14. Parametric estimation of the stochastic dynamics of sea surface winds

    NARCIS (Netherlands)

    W.F. Thompson; A.H. Monahan; D.T. Crommelin (Daan)


    textabstractIn this study, the parameters of a stochastic–dynamical model of sea surface winds are estimated from long time series of sea surface wind observational data. The model was introduced by A. H. Monahan, who developed an idealized model from a highly simplified representation of the

  15. Parametric Estimation of the Stochastic Dynamics of Sea Surface Winds

    NARCIS (Netherlands)

    Thompson, W.F.; Monahan, A.H.; Crommelin, D.


    In this study, the parameters of a stochastic-dynamical model of sea surface winds are estimated from long time series of sea surface wind observational data. The model was introduced by A. H. Monahan, who developed an idealized model from a highly simplified representation of the momentum budget of

  16. Surface and buried interfacial structures of epoxy resins used as underfills studied by sum frequency generation vibrational spectroscopy. (United States)

    Vázquez, Anne V; Holden, Brad; Kristalyn, Cornelius; Fuller, Mike; Wilkerson, Brett; Chen, Zhan


    Flip chip technology has greatly improved the performance of semiconductor devices, but relies heavily on the performance of epoxy underfill adhesives. Because epoxy underfills are cured in situ in flip chip semiconductor devices, understanding their surface and interfacial structures is critical for understanding their adhesion to various substrates. Here, sum frequency generation (SFG) vibrational spectroscopy was used to study surface and buried interfacial structures of two model epoxy resins used as underfills in flip chip devices, bisphenol A digylcidyl ether (BADGE) and 1,4-butanediol diglycidyl ether (BDDGE). The surface structures of these epoxies were compared before and after cure, and the orientations of their surface functional groups were deduced to understand how surface structural changes during cure may affect adhesion properties. Further, the effect of moisture exposure, a known cause of adhesion failure, on surface structures was studied. It was found that the BADGE surface significantly restructured upon moisture exposure while the BDDGE surface did not, showing that BADGE adhesives may be more prone to moisture-induced delamination. Lastly, although surface structure can give some insight into adhesion, buried interfacial structures more directly correspond to adhesion properties of polymers. SFG was used to study buried interfaces between deuterated polystyrene (d-PS) and the epoxies before and after moisture exposure. It was shown that moisture exposure acted to disorder the buried interfaces, most likely due to swelling. These results correlated with lap shear adhesion testing showing a decrease in adhesion strength after moisture exposure. The presented work showed that surface and interfacial structures can be correlated to adhesive strength and may be helpful in understanding and designing optimized epoxy underfill adhesives.

  17. Vibration of a liquid with a free surface in a spinning spherical tank (United States)

    El-Raheb, M.; Wagner, P.


    The problem of forced fluid vibrations in a partially filled spinning spherical tank is solved numerically by using the finite element method. The governing equations include Coriolis acceleration and spatially homogeneous vorticity. An exponential instability is detected in the present simulation for fill ratios below 0.5 and centrifugal acceleration to thrust ratios less than 1.7. This fictitious instability appears in the model as a result of the homogeneous vortex assumption since the free slosh equations are neutrally stable in the Liapunov sense.

  18. Memory effects in nonadiabatic molecular dynamics at metal surfaces

    DEFF Research Database (Denmark)

    Olsen, Thomas; Schiøtz, Jakob


    We study the effect of temporal correlation in a Langevin equation describing nonadiabatic dynamics at metal surfaces. For a harmonic oscillator, the Langevin equation preserves the quantum dynamics exactly and it is demonstrated that memory effects are needed in order to conserve the ground state...... energy of the oscillator. We then compare the result of Langevin dynamics in a harmonic potential with a perturbative master equation approach and show that the Langevin equation gives a better description in the nonperturbative range of high temperatures and large friction. Unlike the master equation...... the temporal correlation function and dynamical friction within density functional theory....

  19. Piezoelectric vibration-driven locomotion systems - Exploiting resonance and bistable dynamics (United States)

    Fang, Hongbin; Wang, K. W.


    While a piezoelectric-based vibration-driven system is an excellent candidate for actuating small-size crawling-type locomotion robots, it has the major drawback of limited stroke output that would severely constraint the system's locomotion performance. In this paper, to advance the state of the art, we propose two novel designs of piezoelectric vibration-driven locomotion systems. The first utilizes the resonant amplification concept, and the second explores the design of a bistable device. While these two ideas have been explored for piezoelectric actuation amplification in general, they have never been exploited for crawling-type robotic locomotion. Numerical analyses on both systems reveal that resonance and bistability can substantially increase the systems' average locomotion speed. Moreover, this research shows that with bistability, the system is able to output high average locomotion speed in a wider frequency band, possess multiple locomotion modes, and achieve fast switches among them. Through proof-of-concept prototypes, the predicted locomotion performance improvements brought by resonance and bistability are verified. Finally, the basin stability is evaluated to systematically describe the occurring probability of certain locomotion behavior of the bistable system, which would provide useful guideline to the design and control of bistable vibration-driven locomotion systems.

  20. Intramolecular Vibrational Dynamics of the Asymmetric &dbond;CH2 Hydride Stretch of Isobutene. (United States)

    McWhorter; Pate


    The eigenstate-resolved, high-resolution (5 MHz) infrared spectrum of the asymmetric &dbond;CH2 hydride stretch of isobutene has been measured using an electric resonance optothermal spectrometer (EROS). This vibrational band near 3087 cm-1 was rotationally assigned with ground state microwave-infrared double-resonance spectroscopy. IVR rates from rotationally homogeneous IVR multiplets at values of total angular momentum, J ranging from J = 0 to J = 3 and Ka values of Ka = 0 to Ka = 2, were obtained. The average IVR lifetime for this vibrational mode is 105 ps and independent of rotational state. The experimental state density of the rotationless 000 vibrational state, approximately 150 states/cm-1, is in good agreement with the direct count result of 99 states/cm-1 using the C+3 v multiply sign in circle C-3 v (G36) molecular symmetry group. The lineshape profiles of the IVR multiplets are investigated in order to elucidate information concerning the dependence of IVR rates on the symmetry of the torsional wavefunction. We find that there is a common IVR rate among the various torsional symmetries. IVR lifetimes observed in the present study are compared to other asymmetric ethylenic hydride stretch IVR rates measured in our laboratory. Copyright 1999 Academic Press.

  1. A vibration investigation of a flat surface contact to skull bone for direct bone conduction transmission in sheep skulls in vivo. (United States)

    Taghavi, Hamidreza; Håkansson, Bo; Eeg-Olofsson, Måns; Johansson, Carina B; Tjellström, Anders; Reinfeldt, Sabine; Bergqvist, Tomas; Olsson, Joakim


    Bone conduction implant (BCI) attached with a flat surface contact will offer efficient and linear vibration transmission over time. Despite that percutaneous bone conduction devices (PBCD) are successful in treating patients with conductive hearing loss, there are some drawbacks related to the need of a permanent skin penetration. The BCI system is designed as an alternative to the PBCD because it leaves the skin intact. BCI dummy implants were installed in 3 sheep skulls in vivo to study the vibration transmission characteristics over time. Mechanical point impedances and vibration transfer response functions of the BCI implants were measured at the time of surgery and after a healing period of 8 months. In 1 sheep both implants healed without complications. In the other 2 sheep, the implants were either partially loose or lost to follow up. In the sheep with stable implants, it was found by the resonance frequency shift of the mechanical point impedance that a firmer integration between the implant and bone tissue as seen in osseointegrated surfaces developed over time. It was also shown that the transcranial vibration transmission remains stable and linear. Providing bone chips in the contact between the implant and the bone did not enhance vibration transmission. The surgical procedure for installing the BCI dummy implants was uneventful. The mechanical point impedances and vibration transfer response functions indicate that the BCI implants integrate and that transmission conditions remain stable over time.

  2. Analysis the dynamic response of earth dam in free vibration and forced by introducing the effect of the interaction dam foundation

    Directory of Open Access Journals (Sweden)

    Malika Boumaiza


    Full Text Available The present study concerns the analysis of the dynamic response of earth dam, in free and forced vibration (under the effect of earthquake using the finite element method. The analysis is carried out at the end of dam construction without filling. The behavior of the dam materials and the foundation is linear elastic. In free vibration, to better understand the effect of the dam foundation interaction, we will take into account different site conditions and see their influence on the free vibration characteristics of the dam. In forced vibration, to study the seismic response of the dam, the system is subjected to the acceleration of the Boumerdes earthquake of May 21, 2003 recorded at the station n ° 2 of the dam of Kaddara in the base, with a parametric study taking into account the influence of the main parameters such as the mechanical properties of the soil: rigidity, density.

  3. Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole (United States)

    Menon, Vidya V.; Foto, Egemen; Mary, Y. Sheena; Karatas, Esin; Panicker, C. Yohannan; Yalcin, Gözde; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.; Yildiz, Ilkay


    FT-IR and FT-Raman spectra of 5-nitro-2-phenoxymethylbenzimidazole were recorded and analyzed theoretically and experimentally. The splitting of Nsbnd H stretching mode in the IR spectrum with a red shift from the calculated value indicates the weakening of the NH bond. The theoretical calculations give the phenyl ring breathing modes at 999 cm-1 for mono substituted benzene ring and at 1040 cm-1 for tri-substituted benzene ring. The theoretical NMR chemical shifts are in agreement with the experimental chemical shifts. The most reactive sites for electrophilic and nucleophilic attack are predicted from the MEP analysis. HOMO of π nature is delocalized over the entire molecule whereas the LUMO is located over the complete molecule except mono-substituted phenyl ring and oxygen atom. Reactive sites of the title molecule have been located with the help of ALIE surfaces and Fukui functions. In order to determine locations prone to autoxidation and locations interesting for starting of degradation, bond dissociation energies have been calculated for all single acyclic bonds. For the determination of atoms with pronounced interactions with water we have calculated radial distribution functions obtained after molecular dynamics simulations. The calculated first hyperpolarizability of the title compound is 58.03 times that of standard nonlinear optical material urea. The substrate binding site interactions of the title compound with Topo II enzyme is reported by using molecular docking study. Biological activity studies show that the title compound can be leaded for developing new anticancer agents.

  4. Augmented Ehrenfest dynamics yields a rate for surface hopping (United States)

    Subotnik, Joseph E.


    We present a new algorithm for mixed quantum-classical dynamics that helps bridge the gap between mean-field (Ehrenfest) and surface-hopping dynamics by defining a natural rate of decoherence. In order to derive this decoherence result, we have expanded the number of independent variables in the usual Ehrenfest routine so that mixed quantum-classical derivatives are now propagated in time alongside the usual Ehrenfest variables. Having done so, we compute a unique rate of decoherence using two independent approaches: (i) by comparing the equations of motion for the joint nuclear-electronic probability density in phase space according to Ehrenfest dynamics versus partial Wigner transform dynamics and (ii) by introducing a frozen Gaussian interpretation of Ehrenfest dynamics which allows nuclear wave packets to separate. The first consequence of this work is a means to rigorously check the accuracy of standard Ehrenfest dynamics. Second, this paper suggests a nonadiabatic dynamics algorithm, whereby the nuclei are propagated on the mean-field (Ehrenfest) potential energy surface and undergo stochastic decoherence events. Our work resembles the surface-hopping algorithm of Schwartz and co-workers [J. Chem. Phys. 123, 234106 (2005)]—only now without any adjustable parameters. For the case of two electronic states, we present numerical results on the so-called "Tully problems" and emphasize that future numerical benchmarking is still needed. Future work will also treat the problem of three or more electronic states.

  5. Dynamic effects of bouncing water droplets on superhydrophobic surfaces. (United States)

    Jung, Yong Chae; Bhushan, Bharat


    Superhydrophobic surfaces have considerable technological potential for various applications due to their extreme water repellent properties. Superhydrophobic surfaces may be generated by the use of hydrophobic coating, roughness, and air pockets between solid and liquid. Dynamic effects, such as the bouncing of a droplet, can destroy the composite solid-air-liquid interface. The relationship between the impact velocity of a droplet and the geometric parameters affects the transition from the solid-air-liquid interface to the solid-liquid interface. Therefore, it is necessary to study the dynamic effect of droplets under various impact velocities. We studied the dynamic impact behavior of water droplets on micropatterned silicon surfaces with pillars of two different diameters and heights and with varying pitch values. A criterion for the transition from the Cassie and Baxter regime to the Wenzel regime based on the relationship between the impact velocity and the parameter of patterned surfaces is proposed. The trends are explained based on the experimental data and the proposed transition criterion. For comparison, the dynamic impact behavior of water droplets on nanopatterned surfaces was investigated. The wetting behavior under various impact velocities on multiwalled nanotube arrays also was investigated. The physics of wetting phenomena for bouncing water droplet studies here is of fundamental importance in the geometrical design of superhydrophobic surfaces.

  6. Efforts toward developing probes of protein dynamics: vibrational dephasing and relaxation of carbon-deuterium stretching modes in deuterated leucine. (United States)

    Zimmermann, Jörg; Gundogdu, Kenan; Cremeens, Matthew E; Bandaria, Jigar N; Hwang, Gil Tae; Thielges, Megan C; Cheatum, Christopher M; Romesberg, Floyd E


    The spectral position of C-D stretching absorptions in the so-called "transparent window" of protein absorption (1800-2300 cm(-1)) makes them well suited as probes of protein dynamics with high temporal and structural resolution. We have previously incorporated single deuterated amino acids into proteins to site-selectively follow protein folding and ligand binding by steady-state FT IR spectroscopy. Ultimately, our goal is to use C-D bonds as probes in time-resolved IR spectroscopy to study dynamics and intramolecular vibrational energy redistribution (IVR) in proteins. As a step toward this goal, we now present the first time-resolved experiments characterizing the population and dephasing dynamics of selectively excited C-D bonds in a deuterated amino acid. Three differently deuterated, Boc-protected leucines were selected to systematically alter the number of additional C-D bonds that may mediate IVR out of the initially populated bright C-D stretching mode. Three-pulse photon echo experiments show that the steady-state C-D absorption linewidths are broadened by both homogeneous and inhomogeneous effects, and transient grating experiments reveal that IVR occurs on a subpicosecond time scale and is nonstatistical. The results have important implications for the interpretation of steady-state C-D spectra and demonstrate the potential utility of C-D bonds as probes of dynamics and IVR within a protein.

  7. Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights (United States)

    Chakraborty, Somendra Nath; English, Niall J.


    Equilibrium molecular dynamics (MD) simulations have been performed on cubic (sI and sII) polymorphs of methane hydrate, and hexagonal ice (ice Ih), to study the dynamical properties of hydrogen-bond vibrations and hydrogen-bond self-energy. It was found that hydrogen-bond energies are greatest in magnitude in sI hydrates, followed by sII, and their energies are least in magnitude in ice Ih. This is consistent with recent MD-based findings on thermal conductivities for these various materials [N. J. English and J. S. Tse, Phys. Rev. Lett. 103, 015901 (2009)], in which the lower thermal conductivity of sI methane hydrate was rationalised in terms of more strained hydrogen-bond arrangements. Further, modes for vibration and energy-transfer via hydrogen bonds in sI hydrate were found to occur at higher frequencies vis-à-vis ice Ih and sII hydrate in both the water-librational and OH⋯H regions because of the more strained nature of hydrogen bonds therein.

  8. Molecular dynamics simulation of lattice structure, radiation damage, and vibrational spectra of zircon (ZrSiO{sub 4}).

    Energy Technology Data Exchange (ETDEWEB)

    Liu, G. K.; Zhuang, H.-Z.; Beitz, J. V.


    The lattice structure, phonon density of states, and infrared spectrum for crystalline zircon, ZrSiO{sub 4}, have been studied using a molecular dynamics (MD) simulation method that utilizes the Born-Mayer-Huggins and Coulomb pair potentials and the Stillinger-Weber three-body potential. A lattice block of ZrSiO{sub 4}, which contains 343 unit cells with dimensions of 4.6249 x 4.6249 x 4.1874 nm{sub 3} and containing 8232 ions, was considered in our calculations. The simulated lattice structure agreed with that determined from x-ray and neutron diffraction experiments. The vibrational modes and absorption spectrum were calculated based on the simulated lattice and compared with infrared absorption spectra. Characteristic lines in infrared spectra obtained from previous experiments on natural and synthetic zircon were assigned to specific bond structures by interactive MD simulations with variation of selected potential parameters. It is shown that the O-Si-O three-body correlations in the SiO{sub 4} tetrahedron significantly influence the spectrum. It is demonstrated that the oxygen ions that are parallel and perpendicular to the c-axis in the SiO{sub 4} tetrahedron are inequivalent and make different contributions to the vibration spectrum. The energy distribution among 24 atoms in a unit cell in the 1011-cm{sup {minus}1} vibrational mode is shown in Fig. 1. Comparison between the simulated infrared absorption spectrum and that from experiments on synthetic zircon is shown in Fig. 2. The interactive method of fitting simulated results to those determined from experiments may be used as a tool for studying nanostructure and thermodynamics properties of materials. The model potentials for the ZrSiO{sub 4} lattice are refined and further applied to MD simulation of lattice disordering and line broadening that are induced by radiation damage processes and amorphization. We have further simulated alpha-decay-induced damage and dynamical recovery in the lattice of Zr

  9. Relationship between bond-breakage correlations and four-point correlations in heterogeneous glassy dynamics: configuration changes and vibration modes. (United States)

    Shiba, Hayato; Kawasaki, Takeshi; Onuki, Akira


    We investigate the dynamic heterogeneities of glassy particle systems in the theoretical schemes of bond breakage and four-point correlation functions. In the bond-breakage scheme, we introduce the structure factor S(b)(q,t) and the susceptibility χ(b)(t) to detect the spatial correlations of configuration changes. Here χ(b)(t) attains a maximum at t=t(b)(max) as a function of time t, where the fraction of the particles with broken bonds φ(b)(t) is about 1/2. In the four-point scheme, treating the structure factor S(4)(q,t) and the susceptibility χ(4)(t), we detect superpositions of the heterogeneity of bond breakage and that of thermal low-frequency vibration modes. While the former grows slowly, the latter emerges quickly to exhibit complex space-time behavior. In two dimensions, the vibration modes extending over the system yield significant contributions to the four-point correlations, which depend on the system size logarithmically. A maximum of χ(4)(t) is attained at t=t(4)(max), where these two contributions become of the same order. As a result, t(4)(max) is considerably shorter than t(b)(max).

  10. Structural and dynamical properties of water on chemically modified surfaces: The role of the instantaneous surface (United States)

    Bekele, Selemon; Tsige, Mesfin

    Surfaces of polymers such as atactic polystyrene (aPS) represent very good model systems for amorphous material surfaces. Such polymer surfaces are usually modified either chemically or physically for a wide range of applications that include friction, lubrication and adhesion. It is thus quite important to understand the structural and dynamical properties of liquids that come in contact with them to achieve the desired functional properties. Using molecular dynamics (MD) simulations, we investigate the structural and dynamical properties of water molecules in a slab of water in contact with atactic polystyrene surfaces of varying polarity. We find that the density of water molecules and the number distribution of hydrogen bonds as a function of distance relative to an instantaneous surface exhibit a structure indicative of a layering of water molecules near the water/PS interface. For the dynamics, we use time correlation functions of hydrogen bonds and the incoherent structure function for the water molecules. Our results indicate that the polarity of the surface dramatically affects the dynamics of the interfacial water molecules with the dynamics slowing down with increasing polarity. This work was supported by NSF Grant DMR1410290.

  11. Ultrafast exciton dynamics at molecular surfaces (United States)

    Monahan, Nicholas R.

    Further improvements to device performance are necessary to make solar energy conversion a compelling alternative to fossil fuels. Singlet exciton fission and charge separation are two processes that can heavily influence the power conversion efficiency of a solar cell. During exciton fission one singlet excitation converts into two triplet excitons, potentially doubling the photocurrent generated by higher energy photons. There is significant discord over the singlet fission mechanism and of particular interest is whether the process involves a multiexciton intermediate state. I used time-resolved two-photon photoemission to investigate singlet fission in hexacene thin films, a model system with strong electronic coupling. My results indicate that a multiexciton state forms within 40 fs of photoexcitation and loses singlet character on a 280 fs timescale, creating two triplet excitons. This is concordant with the transient absorption spectra of hexacene single crystals and definitively proves that exciton fission in hexacene proceeds through a multiexciton state. This state is likely common to all strongly-coupled systems and my results suggest that a reassessment of the generally-accepted singlet fission mechanism is required. Charge separation is the process of splitting neutral excitons into carriers that occurs at donor-acceptor heterojunctions in organic solar cells. Although this process is essential for device functionality, there are few compelling explanations for why it is highly efficient in certain organic photovoltaic systems. To investigate the charge separation process, I used the model system of charge transfer excitons at hexacene surfaces and time-resolved two-photon photoemission. Charge transfer excitons with sufficient energy spontaneously delocalize, growing from about 14 nm to over 50 nm within 200 fs. Entropy drives this delocalization, as the density of states within the Coulomb potential increases significantly with energy. This charge

  12. Modified inelastic bouncing ball model for describing the dynamics of granular materials in a vibrated container (United States)

    Balista, Junius André F.; Saloma, Caesar


    We show that at the onset of convection, the acceleration of a confined granular material is not necessarily equal to that of its vibrated container. Convection happens when the material is able to counter the downward gravitational pull and accelerates at a rate that is equal to the gravitational acceleration g. We modify the Inelastic Bouncing Ball Model and incorporate the transmissibility parameter Tr which measures the efficiency that the external force driving the container is transmitted to the material itself. For a specified Tr value, the material is represented by an inelastic bouncing ball with a time-of-flight T(Γ ;Tr) where Γ =A0ω2 / g, is the dimensionless container acceleration, and A0 and ω are the driving amplitude and angular frequency, respectively. For a given Γ-range, the T(Γ ;Tr) curve provides the bifurcation diagram of the perturbed material and a family of bifurcation diagrams is generated for a set of Tr values. We illustrate that Tr is useful in rationalizing experimental results produced by confined granular materials that is subjected to a range of applied force magnitudes. For the same physical set-up, the force transmission efficiency from the container to the grains may not remain constant as the force strength is varied. The efficiency is also affected by the presence or absence of air in the vibrated container.

  13. The Dynamic Stiffness of Surface Footings for Offshore Wind Turbines

    DEFF Research Database (Denmark)

    Vahdatirad, Mohammadjavad; Andersen, Lars; Clausen, Johan


    This study concerns the dynamic stiffness of foundations for large offshore wind turbines. Especially, the purpose of the analysis is to quantify the uncertainties related to the first natural frequency of a turbine supported by a surface footing on layered soil. The dynamic properties...... due to sediment transportation. Further, the stiffness and density of the materials within a single layer is subject to uncertainties. This leads to uncertainties of the dynamic stiffness of the foundation and therefore the natural frequencies. The aim of the study is to quantify the level...

  14. Measurement of dynamic patterns of an elastic membrane at bi-modal vibration using high speed electronic speckle pattern interferometry

    Energy Technology Data Exchange (ETDEWEB)

    Preciado, Jorge Sanchez; Lopez, Carlos Perez; Santoyo, Fernando Mendoza [Grupo de Metrología Optica, Centro de Investigaciones en Óptica, A. C. Loma del Bosque 115, Col. Lomas del Campestre, León, Guanajuato, 37150 (Mexico)


    Implementing a hybrid arrangement of Laser Doppler Vibrometry (LDV) and high speed Electronic Speckle Pattern Interferometry (ESPI) we were able to measure the dynamic patterns of a flat rectangular elastic membrane clamped at its edges stimulated with the sum of two resonance frequencies. ESPI is a versatile technique to analyze in real-time the deformation of a membrane since its low computational cost and easy implementation of the optical setup. Elastic membranes present nonlinear behaviors when stimulated with low amplitude signals. The elastic membrane under test, with several non rational related vibrating modals below the 200 Hz, was stimulated with two consecutives resonant frequencies. The ESPI patterns, acquired at high speed rates, shown a similar behavior for the dual frequency stimulation as in the case of patterns formed with the entrainment frequency. We think this may be related to the effects observed in the application of dual frequency stimulation in ultrasound.

  15. Vibrational dynamics of CO at single-crystal platinum electrodes in aqueous and non-aqueous electrolytes (United States)

    Peremans, A.; Tadjeddine, A.; Zheng, W.-Q.; Le Rille, A.; Guyot-Sionnest, P.; Thiry, P. A.


    The vibrational dynamics of CO at two electrochemical interfaces is studied as a function of the electrode potential, for {CO}/{Pt(100) } in 0.1M aqueous H 2SO 4 and {CO}/{Pt(110) } in 0.05M C 16H 36ClNO 4 acetonitrile electrolyte. The measured lifetime of ˜1.7 ps is in line with those previously determined for dry CO-metal interfaces. The lifetime appears to be independent of the electrolyte composition, and unaffected by an electrode-potential variation as large as 2 V achieved for the non-aqueous electrolyte experiment. These measurements suggest that the 2π∗ CO acceptor orbital involved in the substrate/adsorbate charge transfer process is much broader than 0.8 eV.

  16. Femtosecond nonlinear spectroscopy at surfaces: Second-harmonic probing of hole burning at the Si(111)7x7 surface and fourier-transform sum-frequency vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    McGuire, John Andrew [Univ. of California, Berkeley, CA (United States)


    The high temporal resolution and broad bandwidth of a femtosecond laser system are exploited in a pair of nonlinear optical studies of surfaces. The dephasing dynamics of resonances associated with the adatom dangling bonds of the Si(111)7 x 7 surface are explored by transient second-harmonic hole burning, a process that can be described as a fourth-order nonlinear optical process. Spectral holes produced by a 100 fs pump pulse at about 800 nm are probed by the second harmonic signal of a 100 fs pulse tunable around 800 nm. The measured spectral holes yield homogeneous dephasing times of a few tens of femtoseconds. Fits with a Lorentzian spectral hole centered at zero probe detuning show a linear dependence of the hole width on pump fluence, which suggests that charge carrier-carrier scattering dominates the dephasing dynamics at the measured excitation densities. Extrapolation of the deduced homogeneous dephasing times to zero excitation density yields an intrinsic dephasing time of {approx} 70 fs. The presence of a secondary spectral hole indicates that scattering of the surface electrons with surface optical phonons at 570 cm-1 occurs within the first 200 fs after excitation. The broad bandwidth of femtosecond IR pulses is used to perform IR-visible sum frequency vibrational spectroscopy. By implementing a Fourier-transform technique, we demonstrate the ability to obtain sub-laser-bandwidth spectral resolution. FT-SFG yields a greater signal when implemented with a stretched visible pulse than with a femtosecond visible pulse. However, when compared with multichannel spectroscopy using a femtosecond IR pulse but a narrowband visible pulse, Fourier-transform SFG is found to have an inferior signal-to-noise ratio. A mathematical analysis of the signal-to-noise ratio illustrates the constraints on the Fourier-transform approach.

  17. Quantification of surface displacements and electromechanical phenomena via dynamic atomic force microscopy. (United States)

    Balke, Nina; Jesse, Stephen; Yu, Pu; Ben Carmichael; Kalinin, Sergei V; Tselev, Alexander


    Detection of dynamic surface displacements associated with local changes in material strain provides access to a number of phenomena and material properties. Contact resonance-enhanced methods of atomic force microscopy (AFM) have been shown capable of detecting ∼1-3 pm-level surface displacements, an approach used in techniques such as piezoresponse force microscopy, atomic force acoustic microscopy, and ultrasonic force microscopy. Here, based on an analytical model of AFM cantilever vibrations, we demonstrate a guideline to quantify surface displacements with high accuracy by taking into account the cantilever shape at the first resonant contact mode, depending on the tip-sample contact stiffness. The approach has been experimentally verified and further developed for piezoresponse force microscopy (PFM) using well-defined ferroelectric materials. These results open up a way to accurate and precise measurements of surface displacement as well as piezoelectric constants at the pm-scale with nanometer spatial resolution and will allow avoiding erroneous data interpretations and measurement artifacts. This analysis is directly applicable to all cantilever-resonance-based scanning probe microscopy (SPM) techniques.

  18. Ultrafast Relaxation Dynamics of Photoexcited Heme Model Compounds: Observation of Multiple Electronic Spin States and Vibrational Cooling. (United States)

    Govind, Chinju; Karunakaran, Venugopal


    Hemin is a unique model compound of heme proteins carrying out variable biological functions. Here, the excited state relaxation dynamics of heme model compounds in the ferric form are systematically investigated by changing the axial ligand (Cl/Br), the peripheral substituent (vinyl/ethyl-meso), and the solvent (methanol/DMSO) using femtosecond pump-probe spectroscopy upon excitation at 380 nm. The relaxation time constants of these model compounds are obtained by global analysis. Excited state deactivation pathway of the model compounds comprising the decay of the porphyrin excited state (S*) to ligand to metal charge transfer state (LMCT, τ 1 ), back electron transfer from metal to ligand (MLCT, τ 2 ), and relaxation to the ground state through different electronic spin states of iron (τ 3 and τ 4 ) are proposed along with the vibrational cooling processes. This is based on the excited state absorption spectral evolution, similarities between the transient absorption spectra of the ferric form and steady state absorption spectra of the low-spin ferrous form, and the data analysis. The observation of an increase of all the relaxation time constants in DMSO compared to the methanol reflects the stabilization of intermediate states involved in the electronic relaxation. The transient absorption spectra of met-myoglobin are also measured for comparison. Thus, the transient absorption spectra of these model compounds reveal the involvement of multiple iron spin states in the electronic relaxation dynamics, which could be an alternative pathway to the ground state beside the vibrational cooling processes and associated with the inherent features of the heme b type.

  19. Multimode Vibrational Wave Packet Dynamics of Strong-Field-Ionized Methyl Iodide Probed by Femtosecond XUV Absorption Spectroscopy (United States)

    Loh, Zhi-Heng; Wei, Zhengrong; Li, Jialin


    Studies of vibrational wave packets (VWPs) created on the neutral electronic ground-state by intense laser fields have identified R -selective depletion (RSD) as the dominant mechanism for their generation. Another mechanism that is proposed to give rise to VWPs, bond softening (BS), remains hitherto unobserved. Here, we employ femtosecond XUV absorption spectroscopy to investigate the VWP dynamics of CH3 I induced by intense laser fields. Analysis of the first-moment time traces computed about the neutral depletion region reveals both the fundamental and the hot bands of the C-I stretch mode. The initial oscillation phases of these vibrations distinguishes the contributions of RSD and BS to the generation of the VWP in the neutral species. The relative oscillation amplitudes that are associated with the two phases suggest that the C-I VWP is generated predominantly by BS. In the case of the CH3 I+ X 2E3 / 2 ion state, VWP motion along the C-I stretch mode is dominant over the CH3 umbrella mode. Moreover, the amplitudes of the VWPs are only 1 pm (C-I distance) and 1° (H-C-I bond angle). The ability to resolve such VWP dynamics points to the exquisite sensitivity of femtosecond XUV absorption spectroscopy to structural changes. This work is supported by a NTU start-up Grant, the A*Star SERC PSF (122-PSF-0011), the Ministry of Education AcRF (MOE2014-T2-2-052), and the award of a Nanyang Assistant Professorship to Z.-H.L.

  20. The coupling of lattice vibrations to spin dynamics and electronic properties of paramagnetic Fe and CrN revealed by first-principles methods (United States)

    Alling, BjöRn

    We report the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron employing the disordered local moments molecular dynamics (DLM-MD). Vibrations strongly affect the distribution of local magnetic moments and the electronic density of states in the paramagnetic regime. When the coupling between vibrations and magnetism is taken into account at the γ- δ transition temperature (1662 K), the lattice distortions cause very similar mean magnetic moments and total electronic density of states of both bcc and fcc structures. Consequently, our simulations suggest that at the γ- δ transition temperature, electronic and magnetic contributions to the Gibbs free energy are extremely similar in bcc and fcc Fe. In the next step, going beyond the approximation of magnetism as an adiabatically fast degree of freedom, we study paramagnetic CrN using a combination of atomistic spin dynamics and ab-initio molecular dynamics. We demonstrate how the relaxation time scales of the transverse spin dynamics and atomic vibrations are rather similar and study the impact of their explicit coupling on properties such as pair-correlation functions, potential energies, and trajectories.

  1. Structure, biomimetics, and fluid dynamics of fish skin surfaces* (United States)

    Lauder, George V.; Wainwright, Dylan K.; Domel, August G.; Weaver, James C.; Wen, Li; Bertoldi, Katia


    The interface between the fluid environment and the surface of the body in swimming fishes is critical for both physiological and hydrodynamic functions. The skin surface in most species of fishes is covered with bony scales or toothlike denticles (in sharks). Despite the apparent importance of fish surfaces for understanding aquatic locomotion and near-surface boundary layer flows, relatively little attention has been paid to either the nature of surface textures in fishes or possible hydrodynamic effects of variation in roughness around the body surface within an individual and among species. Fish surfaces are remarkably diverse and in many bony fishes scales can have an intricate surface texture with projections, ridges, and comblike extensions. Shark denticles (or scales) are toothlike and project out of the skin to form a complexly textured surface that interacts with free-stream flow. Manufacturing biomimetic foils with fishlike surfaces allows hydrodynamic testing and we emphasize here the importance of dynamic test conditions where the effect of surface textures is assessed under conditions of self-propulsion. We show that simple two-dimensional foils with patterned cuts do not perform as well as a smooth control surface, but that biomimetic shark skin foils can swim at higher self-propelled speeds than smooth controls. When the arrangement of denticles on the foil surface is altered, we find that a staggered-overlapped pattern outperforms other arrangements. Flexible foils made of real shark skin outperform sanded controls when foils are moved with a biologically realistic motion program. We suggest that focus on the mechanisms of drag reduction by fish surfaces has been too limiting and an additional role of fish surface textures may be to alter leading edge vortices and flow patterns on moving surfaces in a way that enhances thrust. Analysis of water flow over an artificial shark skin foil under both static and dynamic conditions shows that a shear layer

  2. Electrostatic cloaking of surface structure for dynamic wetting (United States)

    Shiomi, Junichiro; Nita, Satoshi; Do-Quang, Minh; Wang, Jiayu; Chen, Yu-Chung; Suzuki, Yuji; Amberg, Gustav


    Dynamic wetting problems are fundamental to the understanding of the interaction between liquids and solids. Even in a superficially simple experimental situation, such as a droplet spreading over a dry surface, the result may depend not only on the liquid properties but also strongly on the substrate-surface properties; even for macroscopically smooth surfaces, the microscopic geometrical roughness can be important. In addition, as surfaces may often be naturally charged, or electric fields are used to manipulate fluids, electric effects are crucial components that influence wetting phenomena. Here we investigate the interplay between electric forces and surface structures in dynamic wetting. While surface microstructures can significantly hinder the spreading, we find that the electrostatics can ``cloak'' the microstructures, i.e. deactivate the hindering. We identify the physics in terms of reduction in contact-line friction, which makes the dynamic wetting inertial force dominant and insensitive to the substrate properties. This work was financially supported in part by, the Japan Society for the Promotion of Science, Swedish Governmental Agency for Innovation Systems, and the Japan Science and Technology Agency.

  3. Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework (United States)

    Ryder, Matthew R.; Van de Voorde, Ben; Civalleri, Bartolomeo; Bennett, Thomas D.; Mukhopadhyay, Sanghamitra; Cinque, Gianfelice; Fernandez-Alonso, Felix; De Vos, Dirk; Rudić, Svemir; Tan, Jin-Chong


    We show clear experimental evidence of cooperative terahertz (THz) dynamics observed below 3 THz (˜100 cm-1 ), for a low-symmetry Zr-based metal-organic framework structure, termed MIL-140A [ZrO (O2C-C 6H4-CO2) ]. Utilizing a combination of high-resolution inelastic neutron scattering and synchrotron radiation far-infrared spectroscopy, we measured low-energy vibrations originating from the hindered rotations of organic linkers, whose energy barriers and detailed dynamics have been elucidated via ab initio density functional theory calculations. The complex pore architecture caused by the THz rotations has been characterized. We discovered an array of soft modes with trampolinelike motions, which could potentially be the source of anomalous mechanical phenomena such as negative thermal expansion. Our results demonstrate coordinated shear dynamics (2.47 THz), a mechanism which we have shown to destabilize the framework structure, in the exact crystallographic direction of the minimum shear modulus (Gmin ).

  4. Management of research reactor; dynamic characteristics analysis for reactor structures related with vibration of HANARO fuel assembly

    Energy Technology Data Exchange (ETDEWEB)

    Ahn, Chang Kee; Shim, Joo Sup [Shinwa Technology Information, Seoul (Korea)


    The objective of this study is to deduce the dynamic correlation between the fuel assembly and the reactor structure. Dynamic characteristics analyses for reactor structure related with vibration of HANARO fuel assembly have been performed For the dynamic characteristic analysis, the in-air models of the round and hexagonal flow tubes, 18-element and 36-element fuel assemblies, and reactor structure were developed. By calculating the hydrodynamic mass and distributing it on the in-air models, the in-water models of the flow tubes, the fuel assemblies, and the reactor structure were developed. Then, modal analyses for developed in-air and in-water models have been performed. Especially, two 18-element fuel assemblies and three 36-element fuel assemblies were included in the in-water reactor models. For the verification of the modal analysis results, the natural frequencies and the mode shapes of the fuel assembly were compared with those obtained from the experiment. Finally the analysis results of the reactor structure were compared with them performed by AECL Based on the reactor model without PCS piping, the in-water reactor model including the fuel assemblies was developed, and its modal analysis was performed. The analysis results demonstrate that there are no resonance between the fuel assembly and the reactor structures. 26 refs., 419 figs., 85 tabs. (Author)

  5. Static and Dynamic Wetting Behavior of Triglycerides on Solid Surfaces. (United States)

    Michalski; Saramago


    Triglyceride wetting properties on solid surfaces of different hydro-phobicities were investigated using three different methods, namely, the sessile drop method for static contact angle measurements, the Wilhelmy method for dynamic contact angle measurements, and the captive bubble method to investigate thin triglyceride film stability. For solid surfaces having a surface free energy higher than the surface tension of triglycerides (tributyrin, tricaprylin, and triolein), a qualitative correlation was observed between wetting and solid/triglyceride relative hydrophobicities. On surfaces presenting extreme hydrophobic or hydrophilic properties, medium-chain triglycerides had a behavior similar to that of long-chain unsaturated ones. On a high-energy surface (glass), tricaprylin showed an autophobic effect subsequent to molecular adsorption in trident conformation on the solid, observed with the three methods. Thin triglyceride films between an air bubble and a solid surface were stable for a short time, for solids with a surface free energy larger than the triglyceride surface tension. If the solid surface had a lower surface free energy, the thin film collapsed after a time interval which increased with triglyceride viscosity. Copyright 2000 Academic Press.

  6. Low-wavenumber turbulent boundary layer wall-pressure measurements from vibration data over smooth and rough surfaces in pipe flow (United States)

    Evans, Neal D.; Capone, Dean E.; Bonness, William K.


    The vibration response of a thin cylindrical shell excited by fully developed turbulent pipe flow is measured and used to extract the fluctuating pressure levels generated by the boundary layer. Parameters used to extract the turbulent fluctuating pressure levels are determined via experimental modal analyses of the water-filled pipe and measured vibration levels from flow through the pipe at 5.8 m/s. Measurements are reported for hydraulically smooth and fully rough surface conditions. Smooth wall-pressure levels are compared to the turbulent boundary layer pressure model of Chase [The character of the turbulent wall pressure at subconvective wavenumbers and a suggested comprehensive model. Journal of Sound and Vibration112 (1) (1987) 125-147] and the measurements of Bonness et al. [Low-wavenumber turbulent boundary layer wall-pressure measurements from vibration data on a cylinder in pipe flow. Journal of Sound and Vibration329 (2010) 4166-4180]. Results for the smooth pipe match the predicted smooth wall-pressure spectrum and correspond to a normalized low wavenumber-white level which is -41 dB below the maximum level at the convective peak. Pressure levels from the fully rough condition display a low-wavenumber-white level which is 28 dB below the convective peak level. This suggests an increase of 13 dB in low-wavenumber wall pressure for the uniformly distributed roughness elements in this study over a hydraulically smooth surface.

  7. Identification of dynamic characteristics by field vibration test in Tsurumi Tsubasa bridge; Tsurumi Tsubasakyo no shindo jikken ni yoru doteki tokusei no dotei

    Energy Technology Data Exchange (ETDEWEB)

    Yamaguchi, H. [Saitama University, Saitama (Japan). Faculty of Engineering; Takano, H.; Ogasawara, M.; Shimosato, T. [Metropolitan Expressway Public Corp., Tokyo (Japan); Kato, M.; Okada, J. [NKK Corp., Tokyo (Japan)


    Field vibration test of the Tsurumi Tsubasa Bridge, a long span cable stayed bridge, has been conducted. Focusing on its dynamic characteristics, an identification method from test results and its validity were investigated. The natural frequency identified using mode circle and resonance curve from steady vibration test agreed with that identified by the peak method from free damping test. Accordingly, there was no difference due to identification methods, and both methods provided appropriate accuracy. The natural vibration mode obtained from the steady vibration test agreed with that obtained by the eigenvalue analysis. The dispersion of experimental values, which indicates the adaptation to mode circle method, became a scale indicating reliability of identified values. When the damping obtained by the half power method for the microtremors test is compared with that identified from the steady vibration test and free damping test, it is required to compare them at lower amplitude level region, considering that the amplitude level of microtremors test is very low. For the dynamic characteristics of the Tsurumi Tsubasa Bridge, it was found that it has lower natural frequency and higher modal damping compared with other cable stayed bridges with similar scale of span. 18 refs., 13 figs., 4 tabs.

  8. Non-resonant dynamic stark control of vibrational motion with optimized laser pulses

    DEFF Research Database (Denmark)

    Thomas, Esben Folger; Henriksen, Niels Engholm


    The term dynamic Stark control (DSC) has been used to describe methods of quantum control related to the dynamic Stark effect, i.e., a time-dependent distortion of energy levels. Here, we employ analytical models that present clear and concise interpretations of the principles behind DSC. Within ...

  9. Ultrafast structural and vibrational dynamics of the hydration shell around DNA

    Directory of Open Access Journals (Sweden)

    Szyc Ł


    Full Text Available Two-dimensional infrared spectroscopy in the frequency range of OH- and NH stretch excitations serves for a direct mapping of hydration dynamics around DNA. A moderate slowing down of structural dynamics and resonant OH stretch energy transfer is observed in the DNA water shell compared to bulk water.

  10. Dynamics of vibration isolation system with rubber-cord-pneumatic spring with damping throttle (United States)

    Burian, Yu A.; Silkov, M. V.


    The study refers to the important area of applied mechanics; it is the theory of vibration isolation of vibroactive facilities. The design and the issues of mathematical modeling of pneumatic spring perspective design made on the basis of rubber-cord shell with additional volume connected with its primary volume by means of throttle passageway are considered in the text. Damping at the overflow of air through the hole limits the amplitude of oscillation at resonance. But in contrast to conventional systems with viscous damping it does not increase transmission ratio at high frequencies. The mathematical model of suspension allowing selecting options to reduce the power transmission ratio on the foundation, especially in the high frequency range is obtained

  11. Using Dynamic Geometry Software for the Intersection Surfaces (United States)

    Koparan, Timur; Yilmaz, Gül Kaleli


    The purpose of this study is to define prospective teacher views about using dynamic geometry software for intersection surfaces. The study was conducted as a case study. For this purpose, data collection tool was developed based on the opinion of two experts. The data collection tool consists of 4 open-ended questions related to the intersection…

  12. Dynamics of H2 on Ti/Al(100) surfaces

    NARCIS (Netherlands)

    Chen, Jian-Cheng


    What is the catalytic role played by titanium in the hydrogen storage material NaAlH4? This thesis aims at unraveling the dynamics of an elementary reaction: H2 dissociation on Ti/Al(100) surfaces. Although this reaction is not the rate limiting step in the hydrogen storage of NaAlH4, it is an

  13. Nanoparticles dynamics on a surface: fractal pattern formation and fragmentation

    DEFF Research Database (Denmark)

    Dick, Veronika V.; Solov'yov, Ilia; Solov'yov, Andrey V.


    In this paper we review our recent results on the formation and the post-growth relaxation processes of nanofractals on surface. For this study we developed a method which describes the internal dynamics of particles in a fractal and accounts for their diffusion and detachment. We demonstrate tha...

  14. Liquid Droplet Impact Dynamics on Micro-Patterned Superhydrophobic Surfaces


    Clavijo, Cristian; Maynes, Daniel; Crockett, Julie


    The video exhibits experimental qualitative and quantitative results of water/glycerol (50%/50% by mass) droplet impact on two types of micro-patterned superhydrophobic surfaces. The two types of surfaces used were 80% cavity fraction ribs and posts with a periodic spacing of 40 {\\mu}m and 32 {\\mu}m, respectively. All surfaces were manufactured through photolithography. The impact Weber number is used as the dynamic parameter to compare splash and rebound behaviors between the two types of su...

  15. Numerical Investigation on Wheel-Rail Dynamic Vibration Excited by Rail Spalling in High-Speed Railway


    Kaiyun Wang; Wanming Zhai; Kaikai Lv; Zaigang Chen


    Spalling in contact surface of rail is a typical form of rolling contact fatigue, which is a difficult problem to solve in railway. Once the spalling occurs in the rail, the wheel-rail dynamic interaction will become more severe. The wheel-rail dynamic interaction is investigated based on the theory of vehicle-track coupled dynamics in this paper, where the excitation modes of the rail spalling failure are taken into consideration for high-speed wheel-rail system. A modified excitation model ...

  16. Dynamic Error Analysis Method for Vibration Shape Reconstruction of Smart FBG Plate Structure

    Directory of Open Access Journals (Sweden)

    Hesheng Zhang


    Full Text Available Shape reconstruction of aerospace plate structure is an important issue for safe operation of aerospace vehicles. One way to achieve such reconstruction is by constructing smart fiber Bragg grating (FBG plate structure with discrete distributed FBG sensor arrays using reconstruction algorithms in which error analysis of reconstruction algorithm is a key link. Considering that traditional error analysis methods can only deal with static data, a new dynamic data error analysis method are proposed based on LMS algorithm for shape reconstruction of smart FBG plate structure. Firstly, smart FBG structure and orthogonal curved network based reconstruction method is introduced. Then, a dynamic error analysis model is proposed for dynamic reconstruction error analysis. Thirdly, the parameter identification is done for the proposed dynamic error analysis model based on least mean square (LMS algorithm. Finally, an experimental verification platform is constructed and experimental dynamic reconstruction analysis is done. Experimental results show that the dynamic characteristics of the reconstruction performance for plate structure can be obtained accurately based on the proposed dynamic error analysis method. The proposed method can also be used for other data acquisition systems and data processing systems as a general error analysis method.

  17. Critical bifurcation surfaces of 3D discrete dynamics

    Directory of Open Access Journals (Sweden)

    Michael Sonis


    Full Text Available This paper deals with the analytical representation of bifurcations of each 3D discrete dynamics depending on the set of bifurcation parameters. The procedure of bifurcation analysis proposed in this paper represents the 3D elaboration and specification of the general algorithm of the n-dimensional linear bifurcation analysis proposed by the author earlier. It is proven that 3D domain of asymptotic stability (attraction of the fixed point for a given 3D discrete dynamics is bounded by three critical bifurcation surfaces: the divergence, flip and flutter surfaces. The analytical construction of these surfaces is achieved with the help of classical Routh–Hurvitz conditions of asymptotic stability. As an application the adjustment process proposed by T. Puu for the Cournot oligopoly model is considered in detail.

  18. MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces (United States)

    Wang, Yimin; Carter, Stuart; Braams, Bastiaan J.; Bowman, Joel M.


    We report vibrational configuration interaction calculations of the monomer fundamentals of (H2O)2, (D2O)2, (H2O)3, and (D2O)3 using the code MULTIMODE and full dimensional ab initio-based global potential energies surfaces (PESs). For the dimer the HBB PES [Huang et al., J. Chem. Phys 128, 034312 (2008)] is used and for the trimer a new PES, reported here, is used. The salient properties of the new trimer PES are presented and compared to previous single-point calculations and the vibrational energies are compared with experiments.

  19. Calculation of exact vibration modes for plane grillages by the dynamic stiffness method (United States)

    Hallauer, W. L., Jr.; Liu, R. Y. L.


    A dynamic stiffness method is developed for the calculation of the exact modal parameters for plane grillages which consist of straight and uniform beams with coincident elastic and inertial axes. Elementary bending-torsion beam theory is utilized, and bending translation is restricted to one direction. The exact bending-torsion dynamic stiffness matrix is obtained for a straight and uniform beam element with coincident elastic and inertial axes. The element stiffness matrices are assembled using the standard procedure of the static stiffness method to form the dynamic stiffness matrix of the complete grillage. The exact natural frequencies, mode shapes, and generalized masses of the grillage are then calculated by solving a nonlinear eigenvalue problem based on the dynamic stiffness matrix. The exact modal solutions for an example grillage are calculated and compared with the approximate solutions obtained by using the finite element method.

  20. Subpicosecond conformational dynamics of small peptides probed by two-dimensional vibrational spectroscopy (United States)

    Woutersen, Sander; Mu, Yuguang; Stock, Gerhard; Hamm, Peter


    The observation of subpicosecond fluctuations in the conformation of a small peptide in water is demonstrated. We use an experimental method that is specifically sensitive to conformational dynamics taking place on an ultrafast time scale. Complementary molecular-dynamics simulations confirm that the conformational fluctuations exhibit a subpicosecond component, the time scale and amplitude of which agree well with those derived from the experiment. PMID:11553784

  1. Dynamic Model and Vibration Power Flow of a Rigid-Flexible Coupling and Harmonic-Disturbance Exciting System for Flexible Robotic Manipulator with Elastic Joints

    Directory of Open Access Journals (Sweden)

    Yufei Liu


    Full Text Available This paper investigates the dynamic of a flexible robotic manipulator (FRM which consists of rigid driving base, flexible links, and flexible joints. With considering the motion fluctuations caused by the coupling effect, such as the motor parameters and mechanism inertias, as harmonic disturbances, the system investigated in this paper remains a parametrically excited system. An elastic restraint model of the FRM with elastic joints (FRMEJ is proposed, which considers the elastic properties of the connecting joints between the flexible arm and the driving base, as well as the harmonic disturbances aroused by the electromechanical coupling effect. As a consequence, the FRMEJ accordingly remains a flexible multibody system which conveys the effects of rigid-flexible couple and electromechanical couple. The Lagrangian function and Hamilton’s principle are used to establish the dynamic model of the FRMEJ. Based on the dynamic model proposed, the vibration power flow is introduced to show the vibration energy distribution. Numerical simulations are conducted to investigate the effect of the joint elasticities and the disturbance excitations, and the influences of the structure parameters and motion parameters on the vibration power flow are studied. The results obtained in this paper contribute to the structure design, motion optimization, and vibration control of FRMs.

  2. Design and Experimental Implementation of a Beam-Type Twin Dynamic Vibration Absorber for a Cantilevered Flexible Structure Carrying an Unbalanced Rotor: Numerical and Experimental Observations

    Directory of Open Access Journals (Sweden)

    Abdullah Özer


    Full Text Available This paper presents experimental and numerical results about the effectiveness of a beam-type twin dynamic vibration absorber for a cantilevered flexible structure carrying an unbalanced rotor. An experimental laboratory prototype setup has been built and implemented in our laboratory and numerical investigations have been performed through finite element analysis. The proposed system design consists of a primary cantilevered flexible structure with an attached dual-mass cantilevered secondary dynamic vibration absorber arrangement. In addition, an unbalanced rotor system is attached to the tip of the flexible cantilevered structure to inspect the system response under harmonic excitations. Numerical findings and experimental observations have revealed that significant vibration reductions are possible with the proposed dual-mass, cantilevered dynamic vibration absorber on a flexible cantilevered platform carrying an unbalanced rotor system at its tip. The proposed system is efficient and it can be practically tuned for variety of design and operating conditions. The designed setup and the results in this paper can serve for practicing engineers, researchers and can be used for educational purposes.

  3. The dynamic response of prone-to-fall columns to ambient vibrations: comparison between measurements and numerical modelling (United States)

    Valentin, J.; Capron, A.; Jongmans, D.; Baillet, L.; Bottelin, P.; Donze, F.; Larose, E.; Mangeney, A.


    Seismic noise measurements (ambient vibrations) have been increasingly used in rock slope stability assessment for both investigation and monitoring purposes. Recent studies made on gravitational hazard revealed significant spectral amplification at given frequencies and polarization of the wave-field in the direction of maximum rock slope displacement. Different properties (resonance frequencies, polarization and spectral ratio amplitudes) can be derived from the spectral analysis of the seismic noise to characterize unstable rock masses. The objective here is to identify the dynamic parameters that could be used to gain information on prone-to-fall rock columns' geometry. To do so, the dynamic response of prone-to-fall columns to seismic noise has been studied on two different sites exhibiting cliff-like geometry. Dynamic parameters (main resonance frequency and spectral ratio amplitudes) that could characterize the column decoupling were extracted from seismic noise and their variations were studied taking into account the external environmental parameter fluctuations. Based on this analysis, a two-dimensional numerical model has been set up to assess the influence of the rear vertical fractures identified on both sites on the rock column motion response. Although a simple relation was found between spectral ratio amplitudes and the rock column slenderness, it turned out that the resonance frequency is more stable than the spectral ratio amplitudes to characterize this column decoupling, provided that the elastic properties of the column can be estimated. The study also revealed the effect of additional remote fractures on the dynamic parameters, which in turn could be used for detecting the presence of such discontinuities.

  4. Surface-catalyzed recombination into excited electronic, vibrational, rotational, and kinetic energy states: A review (United States)

    Kofsky, I. L.; Barrett, J. L.


    Laboratory experiments in which recombined CO, CO2, D2O, OH, N2, H2, and O2 molecules desorb from surfaces in excited internal and translational states are briefly reviewed. Unequilibrated distributions predominate from the principally catalytic metal substrates so far investigated. Mean kinetic energies have been observed up to approx. 3x, and in some cases less than, wall-thermal; the velocity distributions generally vary with emission angle, with non-Lambertian particle fluxes. The excitation state populations are found to depend on surface impurities, in an as yet unexplained way.

  5. A Comparative Study of the Monitoring of a Self Aligning Spherical Journal using Surface Vibration, Airborne Sound and Acoustic Emission (United States)

    Raharjo, P.; Tesfa, B.; Gu, F.; Ball, A. D.


    A Self aligning spherical journal bearing is a plain bearing which has spherical surface contact that can be applied in high power industrial machinery. This type of bearing can accommodate a misalignment problem. The journal bearing faults degrade machine performance, decrease life time service and cause unexpected failure which are dangerous for safety issues. Non-intrusive measurements such as surface vibration (SV), airborne sound (AS) and acoustic emission (AE) measurement are appropriate monitoring methods for early stage journal bearing fault in low, medium and high frequency. This paper focuses on the performance comparison using SV, AS and AE measurements in monitoring a self aligning spherical journal bearing for normal and faulty (scratch) conditions. It examines the signals in the time domain and frequency domain and identifies the frequency ranges for each measurement in which significant changes are observed. The results of SV, AS and AE experiments indicate that the spectrum can be used to detect the differences between normal and faulty bearing. The statistic parameter shows that RMS value and peak value for faulty bearing is higher than normal bearing.

  6. The effect of ultrasonic vibration and surfactant additive on fabrication of 53.5gr/mm silicon echelle grating with low surface roughness in alkaline KOH solution. (United States)

    Jiao, Qingbin; Zhu, Chunlin; Tan, Xin; Qi, Xiangdong; Bayanheshig


    In the silicon echelle grating fabrication process, the "pseudo-mask" formed by the hydrogen bubbles generated during the etching process is the reason causing high surface roughness and poor surface quality of blazed plane. Based upon the ultrasonic mechanical effect and contact angle reduced by surfactant additive, ultrasonic vibration, isopropyl alcohol (IPA) and 2,4,7,9-Tetramethyl-5-decyne-4,7-diol (TMDD) were used to improve surface quality of 53.5gr/mm echelle grating. The surface roughness Rq is smaller than 18nm, 7nm and 2nm when using ultrasonic vibration, IPA and TMDD respectively. The surface roughness Rq is smaller than 5nm and 1.5nm respectively when combining ultrasonic vibration with IPA and TMDD. The experimental results indicated that the combination of ultrasonic agitation and surfactant additive (IPA&TMDD) could obtain a lower surface roughness of blazed plane in silicon echelle grating fabrication process. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase (United States)

    Scherrer, Arne; Vuilleumier, Rodolphe; Sebastiani, Daniel


    We report the first fully ab initio calculation of dynamical vibrational circular dichroism spectra in the liquid phase using nuclear velocity perturbation theory (NVPT) derived electronic currents. Our approach is rigorous and general and thus capable of treating weak interactions of chiral molecules as, e.g., chirality transfer from a chiral molecule to an achiral solvent. We use an implementation of the NVPT that is projected along the dynamics to obtain the current and magnetic dipole moments required for accurate intensities. The gauge problem in the liquid phase is resolved in a twofold approach. The electronic expectation values are evaluated in a distributed origin gauge, employing maximally localized Wannier orbitals. In a second step, the gauge invariant spectrum is obtained in terms of a scaled molecular moments, which allows to systematically include solvent effects while keeping a significant signal-to-noise ratio. We give a thorough analysis and discussion of this choice of gauge for the liquid phase. At low temperatures, we recover the established double harmonic approximation. The methodology is applied to chiral molecules ((S)-d2-oxirane and (R)-propylene-oxide) in the gas phase and in solution. We find an excellent agreement with the theoretical and experimental references, including the emergence of signals due to chirality transfer from the solute to the (achiral) solvent.

  8. Femtosecond dynamics of fundamental reaction processes in liquids: Proton transfer, geminate recombination, isomerization and vibrational relaxation. [Spiropyrans

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, B.J.


    The fast excited state intramolecular proton transfer of 3-hydroxyflavone is measured and effects of external hydrogen-bonding interactions on the proton transfer are studied. The proton transfer takes place in [approximately]240 fsec in nonpolar environments, but becomes faster than instrumental resolution of 110 fsec in methanol solution. The dynamics following photodissociation of CH[sub 2]I[sub 2] and other small molecules provide the first direct observations of geminate recombination. The recombination of many different photodissociating species occurs on a [approximately]350 fsec time scale. Results show that recombination yields but not rates depend on the solvent environment and suggest that recombination kinetics are dominated by a single collision with surrounding solvent cage. Studies of sterically locked phenyl-substituted butadienes offer new insights into the electronic structure and isomerization behavior of conjugated polyenes. Data show no simple correlation between hinderance of specific large amplitude motions and signatures of isomerizative behavior such as viscosity dependent excited state lifetimes, implying that the isomerization does not provide a suitable for simple condensed phase reaction rate theories. The spectral dynamics of a photochromic spiropyran indicate that recombination, isomerization and vibrational relaxation all play important roles in photoreactivity of complex molecules. The interplay of these microscopic phenomena and their effect on macroscopic properties such as photochromism are discussed. All the results indicate that the initial steps of the photochromic reaction process occur extremely rapidly. Laser system and computer codes for data analysis are discussed.

  9. Drop impact and rebound dynamics on an inclined superhydrophobic surface. (United States)

    Yeong, Yong Han; Burton, James; Loth, Eric; Bayer, Ilker S


    Due to its potential in water-repelling applications, the impact and rebound dynamics of a water drop impinging perpendicular to a horizontal superhydrophobic surface have undergone extensive study. However, drops tend to strike a surface at an angle in applications. In such cases, the physics governing the effects of oblique impact are not well studied or understood. Therefore, the objective of this study was to conduct an experiment to investigate the impact and rebound dynamics of a drop at various liquid viscosities, in an isothermal environment, and on a nanocomposite superhydrophobic surface at normal and oblique impact conditions (tilted at 15°, 30°, 45°, and 60°). This study considered drops falling from various heights to create normal impact Weber numbers ranging from 6 to 110. In addition, drop viscosity was varied by decreasing the temperature for water drops and by utilizing water-glycerol mixtures, which have similar surface tension to water but higher viscosities. Results revealed that oblique and normal drop impact behaved similarly (in terms of maximum drop spread as well as rebound dynamics) at low normal Weber numbers. However, at higher Weber numbers, normal and oblique impact results diverged in terms of maximum spread, which could be related to asymmetry and more complex outcomes. These asymmetry effects became more pronounced as the inclination angle increased, to the point where they dominated the drop impact and rebound characteristics when the surface was inclined at 60°. The drop rebound characteristics on inclined surfaces could be classified into eight different outcomes driven primarily by normal Weber number and drop Ohnesorge numbers. However, it was found that these outcomes were also a function of the receding contact angle, whereby reduced receding angles yielded tail-like structures. Nevertheless, the contact times of the drops with the coating were found to be generally independent of surface inclination.

  10. Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

    KAUST Repository

    Jedidi, Abdesslem


    Vibrational fingerprints of small PtnP2n (n = 1–5) clusters were computed from their low-lying structures located from a global exploration of their DFT potential energy surfaces with the GSAM code. Five DFT methods were assessed from the CCSD(T) wavenumbers of PtP2 species and CCSD relative energies of Pt2P4 structures. The eight first PtnP2n isomers found are reported. The vibrational computations reveal (i) the absence of clear signatures made by overtone or combination bands due to very weak mechanical and electrical anharmonicities and (ii) some significant and recurrent vibrational fingerprints in correlation with the different PP bonding situations in the PtnP2n structures.

  11. Hydration dynamics promote bacterial coexistence on rough surfaces (United States)

    Wang, Gang; Or, Dani


    Identification of mechanisms that promote and maintain the immense microbial diversity found in soil is a central challenge for contemporary microbial ecology. Quantitative tools for systematic integration of complex biophysical and trophic processes at spatial scales, relevant for individual cell interactions, are essential for making progress. We report a modeling study of competing bacterial populations cohabiting soil surfaces subjected to highly dynamic hydration conditions. The model explicitly tracks growth, motion and life histories of individual bacterial cells on surfaces spanning dynamic aqueous networks that shape heterogeneous nutrient fields. The range of hydration conditions that confer physical advantages for rapidly growing species and support competitive exclusion is surprisingly narrow. The rapid fragmentation of soil aqueous phase under most natural conditions suppresses bacterial growth and cell dispersion, thereby balancing conditions experienced by competing populations with diverse physiological traits. In addition, hydration fluctuations intensify localized interactions that promote coexistence through disproportional effects within densely populated regions during dry periods. Consequently, bacterial population dynamics is affected well beyond responses predicted from equivalent and uniform hydration conditions. New insights on hydration dynamics could be considered in future designs of soil bioremediation activities, affect longevity of dry food products, and advance basic understanding of bacterial diversity dynamics and its role in global biogeochemical cycles. PMID:23051694

  12. Rectangular Parallelepiped Vibration in Plane Strain State


    Hanckowiak, Jerzy


    In this paper we present a vibration spectrum of a homogenous parallelepiped (HP) under the action of volume and surface forces resulting from the exponent displacements entering the Fourier transforms. Vibration under the action of axial surface tractions and the free vibration are described separately. A relationship between the high frequency vibration and boundary conditions (BC) is also considered.

  13. Vibrational properties of Cu3XY4 sulvanites (X = Nb, Ta, and V; and Y = S, and Se) by ab initio molecular dynamics (United States)

    Peralta, Joaquín; Valencia-Balvín, Camilo


    In this work, we present a structural and dynamic characterisation of six different types of sulvanites Cu3 X Y 4 with X = Nb, V and Ta, and Y = S and Se. These materials have been the subject of intense study in recent times primarily as potential candidates for solar cell devices, as well as for their enhanced opto-electrical properties. Here, by means of first-principles calculations, we study the structural and dynamic behaviour of these materials at different temperatures, which is important for use of these materials in high-temperature conditions. In this work the dynamic and structural properties are studied using the Density Functional Theory technique. The simulations were performed at four different temperatures, ranging from room temperature to 1500 K. By using first-principles molecular dynamics in the microcanonical ensemble, we are able to determine the vibrational spectra of these sulvanites. With this information we report for the first time the partial vibrational density of states of these structures at different temperatures. With these results we determine the vibrational properties of the basic building blocks of those sulvanites and their dynamic behaviour under temperature effects. We also show that the building blocks that which make up these structures, remain stable as the temperature increases.

  14. A Framework for Extension of Dynamic Finite Element Formulation to Flexural Vibration Analysis of Thin Plates

    Directory of Open Access Journals (Sweden)

    Mohammad M. Elahi


    Full Text Available Dynamic Finite Element formulation is a powerful technique that combines the accuracy of the exact analysis with wide applicability of the finite element method. The infinite dimensionality of the exact solution space of plate equation has been a major challenge for development of such elements for the dynamic analysis of flexible two-dimensional structures. In this research, a framework for such extension based on subset solutions is proposed. An example element is then developed and implemented in MATLAB® software for numerical testing, verification, and validation purposes. Although the presented formulation is not exact, the element exhibits good convergence characteristics and can be further enriched using the proposed framework.

  15. The global distribution and dynamics of surface soil moisture (United States)

    McColl, Kaighin A.; Alemohammad, Seyed Hamed; Akbar, Ruzbeh; Konings, Alexandra G.; Yueh, Simon; Entekhabi, Dara


    Surface soil moisture has a direct impact on food security, human health and ecosystem function. It also plays a key role in the climate system, and the development and persistence of extreme weather events such as droughts, floods and heatwaves. However, sparse and uneven observations have made it difficult to quantify the global distribution and dynamics of surface soil moisture. Here we introduce a metric of soil moisture memory and use a full year of global observations from NASA's Soil Moisture Active Passive mission to show that surface soil moisture--a storage believed to make up less than 0.001% of the global freshwater budget by volume, and equivalent to an, on average, 8-mm thin layer of water covering all land surfaces--plays a significant role in the water cycle. Specifically, we find that surface soil moisture retains a median 14% of precipitation falling on land after three days. Furthermore, the retained fraction of the surface soil moisture storage after three days is highest over arid regions, and in regions where drainage to groundwater storage is lowest. We conclude that lower groundwater storage in these regions is due not only to lower precipitation, but also to the complex partitioning of the water cycle by the surface soil moisture storage layer at the land surface.

  16. Dynamics and Instabilities of Free Surface and Vortex Flows

    DEFF Research Database (Denmark)

    Tophøj, Laust Emil Hjerrild


    This PhD thesis consists of two main parts. The first part describes the dynamics of an ideal fluid on a stationary free surface of a given shape. It turns out that one can formulate a set of self-contained equations of momentum conservation for the tangential flow, with no reference to the flow...... of the fluid bulk. With these equations, one can in principle predict the surface flow on a given free surface, once its shape has been measured. The equations are expressed for a general surface using Riemannian geometry and their solutions are discussed, including some difficulties that may arise...... of chaotic advection, and the stability of vortex leapfrogging is investigated within the framework of Floquet theory. An analytical criterion is found, giving the exact location of the transition to instability earlier observed in numerical investigations by Acheson [Eur. J. Phys. 21, 269-273 (2000...

  17. A unifying model for non-adiabatic coupling at metallic surfaces beyond the local harmonic approximation: from vibrational relaxation to scanning tunneling microscopy. (United States)

    Tremblay, Jean Christophe


    A model for treating excitation and relaxation of adsorbates at metallic surfaces induced by non-adiabatic coupling is developed. The derivation is based on the concept of resonant electron transfer, where the adsorbate serves as a molecular bridge for the inelastic transition between an electron source and a sink. In this picture, energy relaxation and scanning tunneling microscopy (STM) at metallic surfaces are treated on an equal footing as a quasi-thermal process. The model goes beyond the local harmonic approximation and allows for an unbiased description of floppy systems with multiple potential wells. Further, the limitation of the product ansatz for the vibronic wave function to include the position-dependence of the non-adiabatic couplings is avoided by explicitly enforcing detailed balance. The theory is applied to the excitation of hydrogen on palladium, which has multiple local potential minima connected by low energy barriers. The main aspects investigated are the lifetimes of adsorbate vibrations in different adsorption sites, as well as the dependence of the excitation, response, and transfer rates on an applied potential bias. The excitation and relaxation simulations reveal intricate population dynamics that depart significantly from the simplistic tunneling model in a truncated harmonic potential. In particular, the population decay from an initially occupied local minimum induced by the contact with an STM tip is found to be better described by a double exponential. The two rates are interpreted as a response to the system perturbation and a transfer rate following the perturbation. The transfer rate is found to obey a power law, as was the case in previous experimental and theoretical work.

  18. Characterizing the deformational isomers of bimetallic Ir2(dimen)4(2+) (dimen = 1,8-diisocyano-p-menthane) with vibrational wavepacket dynamics. (United States)

    Hartsock, Robert W; Zhang, Wenkai; Hill, Michael G; Sabat, Bridgett; Gaffney, Kelly J


    We studied the Ir(2)(dimen)(4)(2+) complex with ultrafast transient absorption spectroscopy and density functional theory and concluded that it possesses two singlet ground state isomers in room temperature solution. The molecule can adopt either a paddle wheel or a propeller conformation in solution, where the paddle wheel structure possesses a metal-metal bond of 4.4 Å and a dihedral angle between the quasi-C(4v) planes of 0° and the propeller structure has a metal-metal bond of 3.6 Å and a dihedral angle of 17° when crystallized. Each conformation has a distinct absorption in the visible attributed to a (1)(dσ(z)* → pσ(z)) excitation, with the long eclipsed structure absorbing at 475 nm and the short twisted structure absorbing at 585 nm. We independently pumped at each of these visible transitions to form vibrational wavepackets on the ground and excited state potential energy surfaces, which modulated the ground state bleach and stimulated emission signals, respectively. We found that the ground state wavepacket oscillates with a frequency of 48 cm(-1) when pumping the red peak and 11 cm(-1) when pumping the blue peak. We assign these frequencies to the Ir-Ir symmetric stretch, with the variation in frequency reflecting the variation in metal-metal bond strength in support of our assignment of the blue peak to the longer Ir-Ir bond length conformer and the red peak to the shorter Ir-Ir bond length conformer. When pumping the red peak, we found two modes with frequencies of 80 and 119 cm(-1) in the stimulated emission and only one mode at 75 cm(-1) when pumping the blue peak. We assign the 75-80 cm(-1) frequency to the Ir-Ir stretch and the 119 cm(-1) vibration to the dihedral angle twist in the excited state. The variation in the excited state dynamics does not result from the excitation of different electronic states, but rather from excitation to different Franck-Condon regions of the same electronic excited state potential energy surface. This

  19. Ultrafast dynamics in iron tetracarbonyl olefin complexes investigated with two-dimensional vibrational spectroscopy

    NARCIS (Netherlands)

    Panman, M.R.; Newton, A.C.; Vos, J.; van den Bosch, B.; Bocokić, V.; Reek, J.N.H.; Woutersen, S.


    The dynamics of iron tetracarbonyl olefin complexes has been investigated using two-dimensional infrared (2D-IR) spectroscopy. Cross peaks between all CO-stretching bands show that the CO-stretch modes are coupled, and from the cross-peak anisotropies we can confirm previous assignments of the

  20. Dynamic surface tension of natural surfactant extract under superimposed oscillations. (United States)

    Reddy, Prasika I; Al-Jumaily, Ahmed M; Bold, Geoff T


    Surfactant dysfunction plays a major role in respiratory distress syndrome (RDS). This research seeks to determine whether the use of natural surfactant, Curosurf™ (Cheisi Farmaceutici, Parma, Italy), accompanied with pressure oscillations at the level of the alveoli can reduce the surface tension in the lung, thereby making it easier for infants with RDS to maintain the required level of functional residual capacity (FRC) without collapse. To simulate the alveolar environment, dynamic surface tension measurements were performed on a modified pulsating bubble surfactometer (PBS) type device and showed that introducing superimposed oscillations about the tidal volume excursion between 10 and 70 Hz in a surfactant bubble lowers interfacial surface tension below values observed using tidal volume excursion alone. The specific mechanisms responsible for this improvement are yet to be established; however it is believed that one mechanism may be the rapid transient changes in the interfacial area increase the number of interfacial binding sites for surfactant molecules, increasing adsorption and diffusion to the interface, thereby decreasing interfacial surface tension. Existing mathematical models in the literature reproduce trends noticed in experiments in the range of breathing frequencies only. Thus, a modification is introduced to an existing model to both incorporate superimposed pressure oscillations and demonstrate that these may improve the dynamic surface tension in the alveoli. Copyright © 2010 Elsevier Ltd. All rights reserved.

  1. Dissociative adsorption dynamics of nitrogen on a Fe(111) surface. (United States)

    Nosir, M A; Martin-Gondre, L; Bocan, G A; Díez Muiño, R


    We study the dissociative adsorption dynamics of N2 on clean bcc Fe(111) surfaces. We base our theoretical analysis on a multidimensional potential energy surface built from density functional theory. The dissociative sticking probability is computed by means of quasi-classical trajectory calculations. For normal incidence and impact energies of the order of a few eV, our theoretical results agree well with existing experimental values. For these energies, the dynamics of the dissociated molecules shows that dissociation is a direct process that follows narrow paths in the multidimensional space. For lower energies of the beam, this direct process is not enough to explain the measured values. A better agreement with the experiment is obtained if we increase the surface temperature to promote the transfer to dissociation of molecules previously trapped. Most of the molecules dissociate very close to the Fe(111) third layer atoms and with an orientation parallel to the surface. A comparison between the dissociation of N2 on Fe(111) and Fe(110) highlights the role of the different energy barriers in both surfaces.

  2. Modeling apple surface temperature dynamics based on weather data. (United States)

    Li, Lei; Peters, Troy; Zhang, Qin; Zhang, Jingjin; Huang, Danfeng


    The exposure of fruit surfaces to direct sunlight during the summer months can result in sunburn damage. Losses due to sunburn damage are a major economic problem when marketing fresh apples. The objective of this study was to develop and validate a model for simulating fruit surface temperature (FST) dynamics based on energy balance and measured weather data. A series of weather data (air temperature, humidity, solar radiation, and wind speed) was recorded for seven hours between 11:00-18:00 for two months at fifteen minute intervals. To validate the model, the FSTs of "Fuji" apples were monitored using an infrared camera in a natural orchard environment. The FST dynamics were measured using a series of thermal images. For the apples that were completely exposed to the sun, the RMSE of the model for estimating FST was less than 2.0 °C. A sensitivity analysis of the emissivity of the apple surface and the conductance of the fruit surface to water vapour showed that accurate estimations of the apple surface emissivity were important for the model. The validation results showed that the model was capable of accurately describing the thermal performances of apples under different solar radiation intensities. Thus, this model could be used to more accurately estimate the FST relative to estimates that only consider the air temperature. In addition, this model provides useful information for sunburn protection management.

  3. Modeling Apple Surface Temperature Dynamics Based on Weather Data

    Directory of Open Access Journals (Sweden)

    Lei Li


    Full Text Available The exposure of fruit surfaces to direct sunlight during the summer months can result in sunburn damage. Losses due to sunburn damage are a major economic problem when marketing fresh apples. The objective of this study was to develop and validate a model for simulating fruit surface temperature (FST dynamics based on energy balance and measured weather data. A series of weather data (air temperature, humidity, solar radiation, and wind speed was recorded for seven hours between 11:00–18:00 for two months at fifteen minute intervals. To validate the model, the FSTs of “Fuji” apples were monitored using an infrared camera in a natural orchard environment. The FST dynamics were measured using a series of thermal images. For the apples that were completely exposed to the sun, the RMSE of the model for estimating FST was less than 2.0 °C. A sensitivity analysis of the emissivity of the apple surface and the conductance of the fruit surface to water vapour showed that accurate estimations of the apple surface emissivity were important for the model. The validation results showed that the model was capable of accurately describing the thermal performances of apples under different solar radiation intensities. Thus, this model could be used to more accurately estimate the FST relative to estimates that only consider the air temperature. In addition, this model provides useful information for sunburn protection management.

  4. Analysis of functional organic molecules at noble metal surfaces by means of vibrational spectroscopies

    Energy Technology Data Exchange (ETDEWEB)

    Leyssner, Felix


    The goal of this work is to optimize the efficiency of photoinduced molecular switching processes on surfaces via controlled variations of the adsorption and electronic properties of the switch. We investigated the influence of external stimuli, i.e. photons and thermal activation, on surface bound molecular switches undergoing trans/cis-isomerizations and ring-opening/closing-reactions, respectively. High resolution electron energy loss spectroscopy (HREELS) and sum-frequency generation (SFG) spectroscopy have been used as the main tools to investigate the adsorption behavior and the molecular switching properties. Two basic concepts of coupling the molecular switch to the surface have been studied: (i) physisorbed or weakly chemisorbed systems deposited on noble metal surfaces under UHV conditions and (ii) molecular switches bound covalently via anchor groups. In the HREELS study following concept (i), we investigated the adsorption geometry and isomerization behavior of various molecular switches on metal substrates which are able to undergo a photoinduced trans/cis-isomerization in solution. We investigated three isoelectronic molecules on Au where we systematically changed the photochemically active group from the diazo-group in an azobenzene-derivative (on Cu(111)) to the imine-group, and the vinylene-group, respectively. Finding the photoisomerization quenched for all systems we observed considerable differences in their thermal isomerization behavior. Comparable we find the photoinduced ring-opening/closing-reaction of spiropyran quenched on Au(111) but a thermally induced ring-opening reaction resulting in the open form being strongly stabilized by the metal. SFG spectroscopy is employed to investigate the reversible, photoinduced trans/cis-isomerization of an azobenzene-functionalized self-assembled monolayer (SAM) on gold using a tripodal linker system. In consequence of the decoupling provided by the tripodal linker, the switching behavior of the

  5. Passive Optical Technique to Measure Physical Properties of a Vibrating Surface (United States)


    According to the manufacturer’s data sheet , the beam angle is 6.7o and the efficiency is 10.3%. Imaging was performed with a Phantom v7.1 camera...Reflectance,” U.S. Government Printing 0ffice Stock No. 003-003-01793, U.S. NBS Monograph 160, NBS (1977) [2] Maurer, J., “Retrieval of surface albedo ...from space,” U.Hi., albedo /, (2002) [3] Clark, F.O., “Remote Passive Measurement of Information Including Engine Shaft

  6. Dissociative electron attachment and vibrational excitation of CF{sub 3}Cl: Effect of two vibrational modes revisited

    Energy Technology Data Exchange (ETDEWEB)

    Tarana, Michal [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); JILA, University of Colorado and NIST, Boulder, Colorado 80309-0440 (United States); Houfek, Karel; Horacek, Jiri [Institute of Theoretical Physics, Faculty of Mathematics and Physics, Charles University in Prague, V Holesovickach 2, Prague (Czech Republic); Fabrikant, Ilya I. [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); Department of Physics and Astronomy, Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)


    We present a study of dissociative electron attachment and vibrational excitation processes in electron collisions with the CF{sub 3}Cl molecule. The calculations are based on the two-dimensional nuclear dynamics including the C-Cl symmetric stretch coordinate and the CF{sub 3} symmetric deformation (umbrella) coordinate. The complex potential energy surfaces are calculated using the ab initio R-matrix method. The results for dissociative attachment and vibrational excitation of the umbrella mode agree quite well with experiment whereas the cross section for excitation of the C-Cl symmetric stretch vibrations is about a factor-of-three too low in comparison with experimental data.

  7. Extremely Fast Numerical Integration of Ocean Surface Wave Dynamics (United States)


    Extremely Fast Numerical Integration of Ocean Surface Wave Dynamics A. R. Osborne Dipartimento di Fisica Generale , Università di Torino Via...WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Dipartimento di Fisica Generale , Universit?i Torino,Via Pietro Giuria 1, The approach may be viewed as a generalization of linear Fourier analysis and is loosely referred to as "Nonlinear Fourier Analysis or

  8. Hydration dynamics promote bacterial coexistence on rough surfaces


    Wang, Gang; Or, Dani


    Identification of mechanisms that promote and maintain the immense microbial diversity found in soil is a central challenge for contemporary microbial ecology. Quantitative tools for systematic integration of complex biophysical and trophic processes at spatial scales, relevant for individual cell interactions, are essential for making progress. We report a modeling study of competing bacterial populations cohabiting soil surfaces subjected to highly dynamic hydration conditions. The model ex...

  9. Surface-induced vibrational excitation of metastable nitrogen molecules traversing a micro-slit copper grating: a probe of surface profiles

    Energy Technology Data Exchange (ETDEWEB)

    Karam, J-C [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Grucker, J [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Boustimi, M [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Vassilev, G [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Reinhardt, J [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Mainos, C [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Bocvarski, V [Institute of Physics, Pregrevica, 11000-Zemun, Belgrade (Serbia and Montenegro); Robert, J [Laboratoire Aime Cotton, Bat. 505, Universite Paris-Sud, 91405-Orsay Cedex (France); Baudon, J [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Perales, F [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France)


    The interaction at mean distance (a few tens up to a few hundreds of a{sub 0}), i.e. in the van der Waals interaction range, between metastable nitrogen molecules, N{sub 2}* (A{sup 3}{sigma}{sub u}{sup +}), and the slit edges of a micro-slit copper grating depends on both the molecular orientation and the internuclear distance in the molecule. Such an interaction is able to induce rotational and vibrational transitions. Endo-energetic transitions (v {yields} v + 1, v ranging from 5 to 10) are observed by means of a time-of-flight technique combined with an angular distribution measurement. By setting the grating plane at an angle with respect to the incident direction, different from that imposed by ideally planar slit walls, it is shown that the angular distribution of the inelastic process reveals a departure of the surface from an ideal plane. Assuming a regular evolution of the tangent plane along the surface profile, a mean wall profile can be derived from this distribution.

  10. On the dynamics of homogeneous turbulence near a surface (United States)

    Flores, Oscar; Riley, James J.


    It is becoming increasing clear that stably-stratified flows can support a stratified turbulence k - 5 / 3 inertial range, different from Kolmogorov's. Stratification inhibits vertical motions, but the large-scale quasi-horizontal motions produce strong vertical shearing and small-scale instabilities. The result is a k - 5 / 3 horizontal spectrum for the horizontal velocities at scales larger than the Ozmidov scale, the largest scale that can overturn. For smaller scales, the classical Kolmogorov k - 5 / 3 applies. Inspired by data taken near the water surface in a tidal river, we here explore to what extent the dynamics of the nonlinear spectral energy transfer of near-surface turbulence with no mean shear (i.e., horizontally isotropic turbulence bounded by free-slip and no-slip surfaces) is analogous to stably stratified turbulence. To that end, we perform DNS of decaying isotropic turbulence with Reλ ~ 100 , but bounded by a non-slip surface and a free slip surface. The behavior of the flow near the free-slip surface is similar to stratified turbulence, with a tentative k - 5 / 3 range, but the same is not true for the no-slip surface at the present Reynolds numbers. This research was supported by ARO and NSF. Chickadel et al. (2011) to appear in IEEE Geosci. Remote Sens. Lett.

  11. Construction of Potential Energy Surfaces for Theoretical Studies of Spectroscopy and Dynamics (United States)

    Dawes, Richard


    Accurate potential energy surfaces (PESs) combined with methods to solve the Schrödinger equation for the nuclei permit the prediction and interpretation of various types of molecular spectra and/or dynamics. Part of this talk describes the development of a PES generator (software code) which uses parallel processing on High-Performance Computing (HPC) clusters to construct PESs automatically. Thousands of ab initio data are computed at geometries chosen by an algorithm and fit to a functional form. This strategy is particularly successful when the electronic structure is robustly convergent (such as vdWs systems composed of two closed-shell monomers). Results for a few of such systems [e.g., (CO)2, (NNO)2, CO2-CS2, (OCS)2] will be presented. The electronic structure of molecules is difficult to describe continuously across global reactive PESs since it changes qualitatively as bonds are formed and broken along reaction coordinates. I will discuss a high-level ab initio method (GDW-SA-CASSCF/MRCI) designed to allow the electronic wavefunction to smoothly evolve across the PES and provide an accurate and balanced description of the various regions. These methods are combined to study a number of small gas-phased molecules from the areas of atmospheric, combustion and interstellar chemistry including a large variational calculation of all the bound vibrational states of ozone and the photodissociation dynamics of the simplest Criegee intermediate (CH2OO).

  12. Analysis of micro vibration in gas film of aerostatic guide way based on molecule collision theory

    Directory of Open Access Journals (Sweden)

    Yang Shao Hua


    Full Text Available Micro vibration of the aerostatic guide way has a significant impact on its dynamic characteristics and stability, which limits the development of pneumatic component. High pressure gas molecules have been collided with the supporting surface and the internal surface of the throttle during the flow process. Variable impulse of the surfaces aside for the gas film are affected by the changes of impulse which formed irregular impact force in horizontal and vertical direction. Micro-vibration takes place based on the natural frequency of the system and its frequency doubling. In this paper, the vibration model was established to describe the dynamic characteristics of the gas film, and the formation mechanism of micro vibration in the film is defined. Through the simulation analysis and experimental comparison, formation mechanism of the micro vibration in the gas film is confirmed. It was proposed that the micro vibration of gas film can be produced no matter whether there is a gas chamber or not in the throttle. Under the same conditions, the micro vibration of the guide way with air chamber is greater than that without any chamber. The frequency points of the vibration peaks are almost the same, as well as the vibration pattern in the frequency domain.

  13. Surface-hopping dynamics and decoherence with quantum equilibrium structure. (United States)

    Grunwald, Robbie; Kim, Hyojoon; Kapral, Raymond


    In open quantum systems, decoherence occurs through interaction of a quantum subsystem with its environment. The computation of expectation values requires a knowledge of the quantum dynamics of operators and sampling from initial states of the density matrix describing the subsystem and bath. We consider situations where the quantum evolution can be approximated by quantum-classical Liouville dynamics and examine the circumstances under which the evolution can be reduced to surface-hopping dynamics, where the evolution consists of trajectory segments exclusively evolving on single adiabatic surfaces, with probabilistic hops between these surfaces. The justification for the reduction depends on the validity of a Markovian approximation on a bath averaged memory kernel that accounts for quantum coherence in the system. We show that such a reduction is often possible when initial sampling is from either the quantum or classical bath initial distributions. If the average is taken only over the quantum dispersion that broadens the classical distribution, then such a reduction is not always possible.

  14. Surface Structure of Hydroxyapatite from Simulated Annealing Molecular Dynamics Simulations. (United States)

    Wu, Hong; Xu, Dingguo; Yang, Mingli; Zhang, Xingdong


    The surface structure of hydroxyapatite (HAP) is crucial for its bioactivity. Using a molecular dynamics simulated annealing method, we studied the structure and its variation with annealing temperature of the HAP (100) surface. In contrast to the commonly used HAP surface model, which is sliced from HAP crystal and then relaxed at 0 K with first-principles or force-field calculations, a new surface structure with gradual changes from ordered inside to disordered on the surface was revealed. The disordering is dependent on the annealing temperature, Tmax. When Tmax increases up to the melting point, which was usually adopted in experiments, the disordering increases, as reflected by its radial distribution functions, structural factors, and atomic coordination numbers. The disordering of annealed structures does not show significant changes when Tmax is above the melting point. The thickness of disordered layers is about 10 Å. The surface energy of the annealed structures at high temperature is significantly less than that of the crystal structure relaxed at room temperature. A three-layer model of interior, middle, and surface was then proposed to describe the surface structure of HAP. The interior layer retains the atomic configurations in crystal. The middle layer has its atoms moved and its groups rotated about their original locations. In the surface layer, the atomic arrangements are totally different from those in crystal. In particular for the hydroxyl groups, they move outward and cover the Ca(2+) ions, leaving holes occupied by the phosphate groups. Our study suggested a new model with disordered surface structures for studying the interaction of HAP-based biomaterials with other molecules.

  15. SRG110 Stirling Generator Dynamic Simulator Vibration Test Results and Analysis Correlation (United States)

    Lewandowski, Edward J.; Suarez, Vicente J.; Goodnight, Thomas W.; Callahan, John


    The U.S. Department of Energy (DOE), Lockheed Martin (LM), and NASA Glenn Research Center (GRC) have been developing the Stirling Radioisotope Generator (SRG110) for use as a power system for space science missions. The launch environment enveloping potential missions results in a random input spectrum that is significantly higher than historical radioisotope power system (RPS) launch levels and is a challenge for designers. Analysis presented in prior work predicted that tailoring the compliance at the generator-spacecraft interface reduced the dynamic response of the system thereby allowing higher launch load input levels and expanding the range of potential generator missions. To confirm analytical predictions, a dynamic simulator representing the generator structure, Stirling convertors and heat sources were designed and built for testing with and without a compliant interface. Finite element analysis was performed to guide the generator simulator and compliant interface design so that test modes and frequencies were representative of the SRG110 generator. This paper presents the dynamic simulator design, the test setup and methodology, test article modes and frequencies and dynamic responses, and post-test analysis results. With the compliant interface, component responses to an input environment exceeding the SRG110 qualification level spectrum were all within design allowables. Post-test analysis included finite element model tuning to match test frequencies and random response analysis using the test input spectrum. Analytical results were in good overall agreement with the test results and confirmed previous predictions that the SRG110 power system may be considered for a broad range of potential missions, including those with demanding launch environments.

  16. First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface. (United States)

    Yamada, Takahiro; Phelps, Donald K; van Duin, Adri C T


    Detailed formaldehyde adsorption and dissociation reactions on Fe(100) surface were studied using first principle calculations and molecular dynamics (MD) simulations, and results were compared with available experimental data. The study includes formaldehyde, formyl radical (HCO), and CO adsorption and dissociation energy calculations on the surface, adsorbate vibrational frequency calculations, density of states analysis of clean and adsorbed surfaces, complete potential energy diagram construction from formaldehyde to atomic carbon (C), hydrogen (H), and oxygen (O), simulation of formaldehyde adsorption and dissociation reaction on the surface using reactive force field, ReaxFF MD, and reaction rate calculations of adsorbates using transition state theory (TST). Formaldehyde and HCO were adsorbed most strongly at the hollow (fourfold) site. Adsorption energies ranged from -22.9 to -33.9 kcal/mol for formaldehyde, and from -44.3 to -66.3 kcal/mol for HCO, depending on adsorption sites and molecular direction. The dissociation energies were investigated for the dissociation paths: formaldehyde → HCO + H, HCO → H + CO, and CO → C + O, and the calculated energies were 11.0, 4.1, and 26.3 kcal/mol, respectively. ReaxFF MD simulation results were compared with experimental surface analysis using high resolution electron energy loss spectrometry (HREELS) and TST based reaction rates. ReaxFF simulation showed less reactivity than HREELS observation at 310 and 523 K. ReaxFF simulation showed more reactivity than the TST based rate for formaldehyde dissociation and less reactivity than TST based rate for HCO dissociation at 523 K. TST-based rates are consistent with HREELS observation. © 2013 Wiley Periodicals, Inc.

  17. Biofilm attachment reduction on bioinspired, dynamic, micro-wrinkling surfaces (United States)

    Epstein, Alexander K.; Hong, Donggyoon; Kim, Philseok; Aizenberg, Joanna


    Most bacteria live in multicellular communities known as biofilms that are adherent to surfaces in our environment, from sea beds to plumbing systems. Biofilms are often associated with clinical infections, nosocomial deaths and industrial damage such as bio-corrosion and clogging of pipes. As mature biofilms are extremely challenging to eradicate once formed, prevention is advantageous over treatment. However, conventional surface chemistry strategies are either generally transient, due to chemical masking, or toxic, as in the case of leaching marine antifouling paints. Inspired by the nonfouling skins of echinoderms and other marine organisms, which possess highly dynamic surface structures that mechanically frustrate bio-attachment, we have developed and tested a synthetic platform based on both uniaxial mechanical strain and buckling-induced elastomer microtopography. Bacterial biofilm attachment to the dynamic substrates was studied under an array of parameters, including strain amplitude and timescale (1-100 mm s-1), surface wrinkle length scale, bacterial species and cell geometry, and growth time. The optimal conditions for achieving up to ˜ 80% Pseudomonas aeruginosa biofilm reduction after 24 h growth and ˜ 60% reduction after 48 h were combinatorially elucidated to occur at 20% strain amplitude, a timescale of less than ˜ 5 min between strain cycles and a topography length scale corresponding to the cell dimension of ˜ 1 μm. Divergent effects on the attachment of P. aeruginosa, Staphylococcus aureus and Escherichia coli biofilms showed that the dynamic substrate also provides a new means of species-specific biofilm inhibition, or inversely, selection for a desired type of bacteria, without reliance on any toxic or transient surface chemical treatments.

  18. Theoretical calculations and vibrational potential energy surface of 4-silaspiro(3,3)heptane. (United States)

    Ocola, Esther J; Medders, Cross; Meinander, Niklas; Laane, Jaan


    Theoretical computations have been carried out on 4-silaspiro(3,3)heptane (SSH) in order to calculate its molecular structure and conformational energies. The molecule has two puckered four-membered rings with dihedral angles of 34.2° and a tilt angle of 9.4° between the two rings. Energy calculations were carried out for different conformations of SSH. These results allowed the generation of a two-dimensional ring-puckering potential energy surface (PES) of the form V = a(x1 (4) + x2 (4)) - b(x1 (2) + x2 (2)) + cx1 (2)x2 (2), where x1 and x2 are the ring-puckering coordinates for the two rings. The presence of sufficiently high potential energy barriers prevents the molecule from undergoing pseudorotation. The quantum states, wave functions, and predicted spectra resulting from the PESs were calculated.

  19. Theoretical calculations and vibrational potential energy surface of 4-silaspiro(3,3)heptane (United States)

    Ocola, Esther J.; Medders, Cross; Meinander, Niklas; Laane, Jaan


    Theoretical computations have been carried out on 4-silaspiro(3,3)heptane (SSH) in order to calculate its molecular structure and conformational energies. The molecule has two puckered four-membered rings with dihedral angles of 34.2° and a tilt angle of 9.4° between the two rings. Energy calculations were carried out for different conformations of SSH. These results allowed the generation of a two-dimensional ring-puckering potential energy surface (PES) of the form V = a(x14 + x24) - b(x12 + x22) + cx12x22, where x1 and x2 are the ring-puckering coordinates for the two rings. The presence of sufficiently high potential energy barriers prevents the molecule from undergoing pseudorotation. The quantum states, wave functions, and predicted spectra resulting from the PESs were calculated.

  20. Vibrations and Stability

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel

    About this textbook An ideal text for students that ties together classical and modern topics of advanced vibration analysis in an interesting and lucid manner. It provides students with a background in elementary vibrations with the tools necessary for understanding and analyzing more complex...... dynamical phenomena that can be encountered in engineering and scientific practice. It progresses steadily from linear vibration theory over various levels of nonlinearity to bifurcation analysis, global dynamics and chaotic vibrations. It trains the student to analyze simple models, recognize nonlinear...... phenomena and work with advanced tools such as perturbation analysis and bifurcation analysis. Explaining theory in terms of relevant examples from real systems, this book is user-friendly and meets the increasing interest in non-linear dynamics in mechanical/structural engineering and applied mathematics...

  1. The Generalized Coherent State ansatz: Application to quantum electron-vibrational dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Borrelli, Raffaele, E-mail: [DISAFA, Università di Torino, I-10095 Grugliasco (Italy); Gelin, Maxim F. [Departement of Chemistry, Technische Universität München, D-85747 Garching (Germany)


    A new ansatz for molecular vibronic wave functions based on a superposition of time-dependent Generalized Coherent States is developed and analysed. The methodology is specifically tailored to describe the time evolution of the wave function of a system in which several interacting electronic states are coupled to a bath of harmonic oscillators. The equations of motion for the wave packet parameters are obtained by using the Dirac–Frenkel time-dependent variational principle. The methodology is used to describe the quantum dynamical behavior of a model polaron system and its scaling and convergence properties are discussed and compared with numerically exact results.

  2. Characterization of the dynamic behaviour of flax fibre reinforced composites using vibration measurements (United States)

    El-Hafidi, Ali; Birame Gning, Papa; Piezel, Benoit; Fontaine, Stéphane


    Experimental and numerical methods to identify the linear viscoelastic properties of flax fibre reinforced epoxy (FFRE) composite are presented in this study. The method relies on the evolution of storage modulus and loss factor as observed through the frequency response. Free-free symmetrically guided beams were excited on the dynamic range of 10 Hz to 4 kHz with a swept sine excitation focused around their first modes. A fractional derivative Zener model has been identified to predict the complex moduli. A modified ply constitutive law has been then implemented in a classical laminates theory calculation (CLT) routine.

  3. Theoretical calculations and vibrational potential energy surface of 4-silaspiro(3,3)heptane

    Energy Technology Data Exchange (ETDEWEB)

    Ocola, Esther J.; Medders, Cross; Laane, Jaan, E-mail: [Department of Chemistry, Texas A and M University, College Station, Texas 77843-3255 (United States); Meinander, Niklas [Department of Military Technology, Finnish National Defence University, P.O. Box 7, 00861 Helsinki (Finland)


    Theoretical computations have been carried out on 4-silaspiro(3,3)heptane (SSH) in order to calculate its molecular structure and conformational energies. The molecule has two puckered four-membered rings with dihedral angles of 34.2° and a tilt angle of 9.4° between the two rings. Energy calculations were carried out for different conformations of SSH. These results allowed the generation of a two-dimensional ring-puckering potential energy surface (PES) of the form V = a(x{sub 1}{sup 4} + x{sub 2}{sup 4}) – b(x{sub 1}{sup 2} + x{sub 2}{sup 2}) + cx{sub 1}{sup 2}x{sub 2}{sup 2}, where x{sub 1} and x{sub 2} are the ring-puckering coordinates for the two rings. The presence of sufficiently high potential energy barriers prevents the molecule from undergoing pseudorotation. The quantum states, wave functions, and predicted spectra resulting from the PESs were calculated.

  4. On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates: An inelastic neutron scattering study

    Energy Technology Data Exchange (ETDEWEB)

    Albinati, A., E-mail: [Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Universita degli Studi di Milano, via G. Venezian 21, 20133 Milan (Italy); Colognesi, D. [Consiglio Nazionale delle Ricerche, Istituto di Sistemi Complessi, via Madonna del Piano 10, 50019 Sesto Fiorentino (Finland) (Italy); Georgiev, P.A. [Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Universita degli Studi di Milano, via G. Venezian 21, 20133 Milan (Italy); Jensen, C.M. [Department of Chemistry, University of Hawaii, Honolulu, HI 96822 (United States); Ramirez-Cuesta, A.J. [ISIS facility, Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX (United Kingdom)


    Highlights: Black-Right-Pointing-Pointer High resolution INS spectra of thermally treated NaAlH{sub 4} and Na{sub 3}AlH{sub 6}. Black-Right-Pointing-Pointer Detailed spectral features assignments based on high quality DFT(GGA) calculations. Black-Right-Pointing-Pointer Treated materials spectra are described as sum of the corresponding reactants and products. Black-Right-Pointing-Pointer The existence of AlH{sub 3} and AlH{sub 5}{sup 2-} species is not observed in the bulk, under equilibrium. - Abstract: We have measured inelastic neutron scattering (INS) spectra from Ti-doped polycrystalline alanates (NaAlH{sub 4} and Na{sub 3}AlH{sub 6}), at low temperature, in the energy transfer range 3-500 meV, both for thermally treated and untreated samples. From the spectral range corresponding to the fundamental vibrational bands of these aluminohydrides, accurate one-phonon spectra and hydrogen-projected densities of phonon states have been extracted and analyzed using ab initio lattice dynamics calculations. Satisfactory agreement has been found for the untreated samples. In the case of thermally treated samples, due to thermal decomposition, different ionic species are present and the sample composition could be quantitatively evaluated. No evidence for the existence of intermediate species such as AlH{sub 3} or AlH{sub 5}{sup 2-} has been found.

  5. Free vibration analysis of straight-line beam regarded as distributed system by combining Wittrick-Williams algorithm and transfer dynamic stiffness coefficient method

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Myung Soo; Yang, Kyong Uk [Chonnam National University, Yeosu (Korea, Republic of); Kondou, Takahiro [Kyushu University, Fukuoka (Japan); Bonkobara, Yasuhiro [University of Miyazaki, Miyazaki (Japan)


    We developed a method for analyzing the free vibration of a structure regarded as a distributed system, by combining the Wittrick-Williams algorithm and the transfer dynamic stiffness coefficient method. A computational algorithm was formulated for analyzing the free vibration of a straight-line beam regarded as a distributed system, to explain the concept of the developed method. To verify the effectiveness of the developed method, the natural frequencies of straight-line beams were computed using the finite element method, transfer matrix method, transfer dynamic stiffness coefficient method, the exact solution, and the developed method. By comparing the computational results of the developed method with those of the other methods, we confirmed that the developed method exhibited superior performance over the other methods in terms of computational accuracy, cost and user convenience.

  6. The Shock and Vibration Bulletin: Proceedings on the Symposium on shock and Vibration (52nd) Held in New Orleans, Louisiana on 26-28 October 1981. Part 1. Welcome, Keynote Address, Invited Papers, Rotor Dynamics and Machinery Vibration (United States)


    National des Sciences Appliquees, Villeurbanne, France RATIONALE FOR VIBRATION TESTING IN MI T -STD-S1OD (DRAFT) H. J. Caruso , Westinghouse Electric...the gamma radiation and the neutrons that eminate speakers who preceded me this morning talked about what I from a nuclear weapon. am going to discuss

  7. Condensation and Wetting Dynamics on Micro/Nano-Structured Surfaces (United States)

    Olceroglu, Emre

    -condensable gases (NCGs), a novel characterization technique has been developed based on image tracking of droplet growth rates. The full-field dynamic characterization of superhydrophobic surfaces during condensation has been achieved using high-speed microscopy coupled with image-processing algorithms. This method is able to resolve heat fluxes as low as 20 W/m 2 and heat transfer coefficients of up to 1000 kW/m2, across an array of 1000's of microscale droplets simultaneously. Nanostructured surfaces with mixed wettability have been used to demonstrate delayed flooding during superhydrophobic condensation. These surfaces have been optimized and characterized using optical and electron microscopy, leading to the observation of self-organizing microscale droplets. The self-organization of small droplets effectively delays the onset of surface flooding, allowing the superhydrophobic surfaces to operate at higher supersaturations. Additionally, hierarchical surfaces have been fabricated and characterized showing enhanced droplet growth rates as compared to existing models. This enhancement has been shown to be derived from the presence of small feeder droplets nucleating within the microscale unit cells of the hierarchical surfaces. Based on the experimental observations, a mechanistic model for growth rates has been developed for superhydrophobic hierarchical surfaces. While superhydrophobic surfaces exhibit high heat transfer rates they are inherently unstable due to the necessity to maintain a non-wetted state in a condensing environment. As an alternative condensation surface, a novel design is introduced here using ambiphilic structures to promote the formation of a thin continuous liquid film across the surface which can still provide the benefits of superhydrophobic condensation. Preliminary results show that the ambiphilic structures restrain the film thickness, thus maintaining a low thermal resistance while simultaneously maximizing the liquid-vapor interface available for

  8. Vibrational characterization of self-assembling oligopeptides for tissue engineering on TiO 2 surfaces (United States)

    Di Foggia, M.; Taddei, P.; Fagnano, C.; Torreggiani, A.; Dettin, M.; Sanchez-Cortes, S.; Tinti, A.


    Four alternating polar/non-polar peptides derived from the self-assembling peptide EAK-16 (Ac-AEAKAEAKAEAKAEAK-NH 2) were examined in comparison with the EAK-16 parent form (peptide 1), both as-synthesised and after deposition on TiO 2. The peptides were studied for their possible use as biomimetic materials due to their auto-assembling properties and to the presence, in two of them, of the RGD sequence, an active modulator of cell adhesion. IR and Raman spectroscopies were used to investigate the influence of the amino acid substitutions in the sequence on the self-assembly before and after deposition on TiO 2. SERS spectroscopy was also used to elucidate the interaction with metal. As regards the as-synthesised peptides, basic amino acid substitution (K → O, peptide 2) or contemporaneous acid and basic substitution (E → D and K → O, peptide 3) did not induce significant conformational changes with respect to peptide 1: the prevailing structure was beta-sheet (about 70%). The insertion of the RGD sequence (peptide 4), induced a decrease in beta-sheet content (50%); the simultaneous scrambling of the sequence (peptide 5) made alfa-helix the prevailing structure. After deposition on TiO 2 all peptides showed that the interaction with the surface was mediated by carboxylate groups; peptides maintained a prevalent beta-sheet structure with slightly higher percentages for peptides 1 and 4 which proved to form a more ordered layer. In conclusion, the substitution of polar aminoacid residues influences the ability of self-assembling more than the insertion of the RGD sequence, while the scrambling of the sequence did not appreciably alter the peptide ability of self-assembling on TiO 2.

  9. An alternative use of Kieffer's lattice dynamics model using vibrational density of states for constructing thermodynamic databases

    NARCIS (Netherlands)

    Jacobs, M.H.G.; van den Berg, A.P.; Schmid-Fetzer, R.


    We use Kieffer's model to represent the vibrational density of states (VDoS) and thermodynamic properties of pure substances in pressure-temperature space. We show that this model can be simplified to a vibrational model in which the VDoS is represented by multiple Einstein frequencies without

  10. Molecular Dynamics Simulation Study on Energy Exchange Between Vibration Modes of a Square Graphene Nanoflake Oscillator. (United States)

    Lee, Eunae; Kang, Jeong Won; Kim, Ki-Sub; Kwon, Oh-Kuen


    Superlubricity in nanoscale graphene structures has been of interest for developing graphene-based nanoelectromechanical systems, as well as for the study of basic mechanical properties. Here, we investigated the translational and rotational motions of a square graphene nanoflake with retracting motions by performing classical molecular dynamics simulations. Our results show that the kinetic energy of the translational motion was exchanged into the kinetic energy of the rotational motion. Thus, square graphene nanoflake oscillators have very low quality factors in translational motions. We discuss that square graphene nanoflakes have great potential to be a core component in nanoelectromechanical systems by detecting their motions with ultrahigh sensitivity to facilitate the development of sensor, memory, and quantum computing.

  11. Knee Joint Vibration Signal Analysis with Matching Pursuit Decomposition and Dynamic Weighted Classifier Fusion

    Directory of Open Access Journals (Sweden)

    Suxian Cai


    detected with the fixed threshold in the time domain. To perform a better classification over the data set of 89 VAG signals, we applied a novel classifier fusion system based on the dynamic weighted fusion (DWF method to ameliorate the classification performance. For comparison, a single leastsquares support vector machine (LS-SVM and the Bagging ensemble were used for the classification task as well. The results in terms of overall accuracy in percentage and area under the receiver operating characteristic curve obtained with the DWF-based classifier fusion method reached 88.76% and 0.9515, respectively, which demonstrated the effectiveness and superiority of the DWF method with two distinct features for the VAG signal analysis.

  12. Exact dynamic stiffness matrix for flexural vibration of three-layered sandwich beams (United States)

    Howson, W. P.; Zare, A.


    An exact dynamic member stiffness matrix (exact finite element), which defines the flexural motion of a three-layered sandwich beam with unequal faceplates, is developed from the closed form solution of the governing differential equation. This enables the powerful modelling features associated with the finite element technique to be utilised, including the ability to account for nodal masses, spring support stiffnesses and non-classical boundary conditions. However, such a formulation necessitates the solution of a transcendental eigenvalue problem. This is accomplished using the Wittrick-Williams algorithm, which enables the required natural frequencies to be converged upon to any required accuracy with the certain knowledge that none have been missed. The accuracy of the method is confirmed by comparison with three sets of published results and a final example indicates its range of application.

  13. Research on the dynamic response of high-contact-ratio spur gears influenced by surface roughness under EHL condition (United States)

    Kang, Huang; Xiong, Yangshou; Wang, Tao; Chen, Qi


    Employing high-contact-ratio (HCR) gear is an effective method of decreasing the load on a single tooth, as well as reducing vibration and noise. While the spindlier tooth leads to greater relative sliding, having more teeth participate in contact at the same time makes the HCR gear more sensitive to the surface quality. Available literature regarding HCR gear primarily investigates the geometrical optimization, load distribution, or efficiency calculation. Limited work has been conducted on the effect of rough surfaces on the dynamic performance of HCR gear. For this reason, a multi-degree-of-freedom (MDOF) model is presented mathematically to characterize the static transmission error based on fractal theory, investigate the relative sliding friction using an EHL-based friction coefficient formula, and detail the time-varying friction coefficient suitable for HCR gear. Based on numerical results, the surface roughness has little influence on system response in terms of the dynamic transmission error but has a large effect on the motion in off-line-of-action (OLOA) direction and friction force. The impact of shaft-bearing stiffness and damping ratio is also explored with results revealing that a greater shaft-bearing stiffness is beneficial in obtaining a more stable motion in OLOA direction, and a larger damping ratio results in a smaller effective friction force. The theory presented in this report outlines a new method of analyzing the dynamics of HCR gear in respect of introducing surface roughness into MDOF model directly, as well as establishing an indirect relationship between dynamic responses and surface roughness. This method is expected to guide surface roughness design and manufacturing in the future.

  14. Nonlinear Dynamics of Vertical-Cavity Surface-Emitting Lasers

    Directory of Open Access Journals (Sweden)

    Krassimir Panajotov


    Full Text Available Nonlinear dynamics of Vertical-Cavity Surface-Emitting Lasers (VCSELs induced by optical injection, optical feedback, current modulation and mutual coupling is reviewed. Due to the surface emission and cylindrical symmetry VCSELs lack strong polarization anisotropy and may undergo polarization switching. Furthermore, VCSELs may emit light in multiple transverse modes. These VCSEL properties provide new features to the rich nonlinear dynamics induced by an external perturbation. We demonstrate for the case of orthogonal optical injection that new Hopf bifurcation on a two-polarization-mode solution delimits the injection locking region and that polarization switching and injection locking of first-order transverse mode lead to a new resonance tongue for large positive detunings. Similarly, the underlying polarization mode competition leads to chaotic-like behavior in case of gain switching and the presence of two transverse modes additionally reduces the possibility of regular dynamics. The bistable property of VCSEL makes it possible to investigate very fundamental problems of bistable systems with time-delay, such as the coherence resonance phenomenon. We also demonstrate that the synchronization quality between unidirectionally coupled VCSELs can be significantly enhanced when the feedback-induced chaos in the master laser involves both orthogonal LP fundamental transverse modes.

  15. Bimodal dynamics of mechanically constrained hydrogen bonds revealed by vibrational photon echoes. (United States)

    Bodis, Pavol; Yeremenko, Sergiy; Berná, José; Buma, Wybren J; Leigh, David A; Woutersen, Sander


    We have investigated the dynamics of the hydrogen bonds that connect the components of a [2]rotaxane in solution. In this rotaxane, the amide groups in the benzylic-amide macrocycle and the succinamide thread are connected by four equivalent N-H⋅⋅⋅O=C hydrogen bonds. The fluctuations of these hydrogen bonds are mirrored by the frequency fluctuations of the NH-stretch modes, which are probed by means of three-pulse photon-echo peak shift spectroscopy. The hydrogen-bond fluctuations occur on three different time scales, with time constants of 0.1, 0.6, and ≥200 ps. Comparing these three time scales to the ones found in liquid formamide, which contains the same hydrogen-bonded amide motif but without mechanical constraints, we find that the faster two components, which are associated with small-amplitude fluctuations in the strength of the N-H⋅⋅⋅O=C hydrogen bonds, are very similar in the liquid and the rotaxane. However, the third component, which is associated with the breaking and subsequent reformation of hydrogen bonds, is found to be much slower in the rotaxane than in the liquid. It can be concluded that the mechanical bonding in a rotaxane does not influence the amplitude and time scale of the small-amplitude fluctuations of the hydrogen bonds, but strongly slows down the complete dissociation of these hydrogen bonds. This is probably because in a rotaxane breaking of the macrocycle-axle contacts is severely hindered by the mechanical constraints. The hydrogen-bond dynamics in rotaxane-based molecular machines can therefore be regarded as liquidlike on a time scale 1 ps and less, but structurally frozen on longer (up to at least 200 ps) time scales.

  16. Evaluation of Flow-Induced Dynamic Stress and Vibration of Volute Casing for a Large-Scale Double-Suction Centrifugal Pump

    Directory of Open Access Journals (Sweden)

    Fu-Jun Wang


    Full Text Available The transient analysis was carried out to investigate the dynamic stress and vibration of volute casing for a large double-suction centrifugal pump by using the transient fluid-structure interaction theory. The flow pulsations at flow rate ranging from 60% to 100% of the nominal flow rate (Qd were taken as the boundary conditions for FEM analysis of the pump volute casing structure. The results revealed that, for all operating conditions, the maximum stress located at the volute tongue region, whereas the maximum vibration displacement happened close to the shaft hole region. It was also found that the blade passing frequency and its harmonics were dominant in the variations of dynamic stress and vibration displacement. The amplitude of the dominant frequency for the maximum stress detected at 0.6 Qd was 1.14 times that at Qd, lower than the related difference observed for pressure fluctuations (3.23 times. This study provides an effective method to quantify the flow-induced structural dynamic characteristics for a large-scale double-suction pump. It can be used to direct the hydraulic and structural design and stable operation, as well as fatigue life prediction for large-scale pumps.

  17. Numerical simulations of the dynamic of steel catenary riser under the influence of VIV-Vortex-Induced Vibration

    Energy Technology Data Exchange (ETDEWEB)

    Tsukada, Raphael I.; Morooka, Celso K. [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Faculdade de Engenharia Mecanica; Franciss, Ricardo; Matt, Cyntia G.C. [Petroleo Brasileiro S.A. (PETROBRAS), Rio de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES)


    Hydrocarbon discoveries in ultra deep waters and the recent pre-salt deep carbonate reservoirs along the Brazilian coast demand further technological development in order to exploit these resources. These developments usually require new concepts for offshore sea surface structures and subsea systems for the petroleum and gas production, which means cost effective solutions that provides higher operational safety on drilling and production operations. In this scenario, the effect of the natural phenomenon of Vortex-Induced Vibration (VIV) on risers is one of the concerns for its design due to the tendency of VIV to increase levels of stresses in the riser structure. Therefore the correct prediction of stresses and displacements due to VIV is of great importance for designing riser systems. The present work presents new developments based on previous results for VIV in vertical risers extended to curved risers such as steel catenary risers (SCR). Numerical simulations have been performed in time domain, and experimental results from model tests with a scaled SCR in a towing tank have been used to evaluate the proposed developments. Finally, the conclusions from the analysis of the results bring very promising results. (author)

  18. Ultrafast magnetization dynamics of Gd(0001): Bulk versus surface

    Energy Technology Data Exchange (ETDEWEB)

    Sultan, Muhammad; Bovensiepen, Uwe [Freie Universitaet Berlin, Fachbereich Physik, Arnimallee 14, 14195 Berlin (Germany); Universitaet Duisburg-Essen, Fakultaet fuer Physik, Lotharstr. 1, 47048 Duisburg (Germany); Melnikov, Alexey [Freie Universitaet Berlin, Fachbereich Physik, Arnimallee 14, 14195 Berlin (Germany); Fritz-Haber-Institut der Max-Planck Gesellschaft, Faradayweg 4-6, 14195 Berlin (Germany)


    Ultrafast laser-induced demagnetization of Gd(0001) has been investigated by magneto-induced optical second harmonic generation and the magneto-optical Kerr effect which facilitate a comparison of surface and bulk dynamics. We observe pronounced differences in the transient changes of the surface and bulk sensitive magneto-optical signals which we attribute to transfer of optically excited, spin-polarized carriers between surface and bulk states of the Gd(0001) film. A fluence dependent analysis of the bulk magnetization dynamics results in a weak variation of the demagnetization time constant, which starts at about 0.7 ps and increases by 10% within a fluence variation up to 1 mJ/cm{sup 2}. We compare these results with fluence dependent changes in the transient energy density calculated by the two temperature model. The determined characteristic times of excess energy transfer from the electron system to the lattice, which is mediated by e-ph scattering, range from 0.2 to 0.6 ps. Such a more pronounced fluence dependent change in the characteristic time compared to the observed rather weakly varying demagnetization times suggests a more advanced description of the optically excited state than by the two-temperature model. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Study on Effect of Ultrasonic Vibration on Grinding Force and Surface Quality in Ultrasonic Assisted Micro End Grinding of Silica Glass

    Directory of Open Access Journals (Sweden)

    Zhang Jianhua


    Full Text Available Ultrasonic vibration assisted micro end grinding (UAMEG is a promising processing method for micro parts made of hard and brittle materials. First, the influence of ultrasonic assistance on the mechanism of this processing technology is theoretically analyzed. Then, in order to reveal the effects of ultrasonic vibration and grinding parameters on grinding forces and surface quality, contrast grinding tests of silica glass with and without ultrasonic assistance using micro radial electroplated diamond wheel are conducted. The grinding forces are measured using a three-component dynamometer. The surface characteristics are detected using the scanning electron microscope. The experiment results demonstrate that grinding forces are significantly reduced by introducing ultrasonic vibration into conventional micro end grinding (CMEG of silica glass; ultrasonic assistance causes inhibiting effect on variation percentages of tangential grinding force with grinding parameters; ductile machining is easier to be achieved and surface quality is obviously improved due to ultrasonic assistance in UAMEG. Therefore, larger grinding depth and feed rate adopted in UAMEG can lead to the improvement of removal rate and machining efficiency compared with CMEG.

  20. Temperature dependent equilibrium native to unfolded protein dynamics and properties observed with IR absorption and 2D IR vibrational echo experiments. (United States)

    Chung, Jean K; Thielges, Megan C; Bowman, Sarah E J; Bren, Kara L; Fayer, M D


    Dynamic and structural properties of carbonmonoxy (CO)-coordinated cytochrome c(552) from Hydrogenobacter thermophilus (Ht-M61A) at different temperatures under thermal equilibrium conditions were studied with infrared absorption spectroscopy and ultrafast two-dimensional infrared (2D IR) vibrational echo experiments using the heme-bound CO as the vibrational probe. Depending on the temperature, the stretching mode of CO shows two distinct bands corresponding to the native and unfolded proteins. As the temperature is increased from low temperature, a new absorption band for the unfolded protein grows in and the native band decreases in amplitude. Both the temperature-dependent circular dichroism and the IR absorption area ratio R(A)(T), defined as the ratio of the area under the unfolded band to the sum of the areas of the native and unfolded bands, suggest a two-state transition from the native to the unfolded protein. However, it is found that the absorption spectrum of the unfolded protein increases its inhomogeneous line width and the center frequency shifts as the temperature is increased. The changes in line width and center frequency demonstrate that the unfolding does not follow simple two-state behavior. The temperature-dependent 2D IR vibrational echo experiments show that the fast dynamics of the native protein are virtually temperature independent. In contrast, the fast dynamics of the unfolded protein are slower than those of the native protein, and the unfolded protein fast dynamics and at least a portion of the slower dynamics of the unfolded protein change significantly, becoming faster as the temperature is raised. The temperature dependence of the absorption spectrum and the changes in dynamics measured with the 2D IR experiments confirm that the unfolded ensemble of conformers continuously changes its nature as unfolding proceeds, in contrast to the native state, which displays a temperature-independent distribution of structures. © 2011

  1. Molecular dynamics and simulations study on the vibrational and electronic solvatochromism of benzophenone

    Energy Technology Data Exchange (ETDEWEB)

    Ravi Kumar, Venkatraman; Umapathy, Siva, E-mail:, E-mail: [Inorganic and Physical Chemistry Department, Indian Institute of Science, Bangalore 560012 (India); Verma, Chandra, E-mail:, E-mail: [Bioinformatics Institute - A*STAR, 30 Biopolis Street, # 07-01 Matrix, Singapore 138671 (Singapore); School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, Singapore 637551 (Singapore); Department of Biological Sciences, National University of Singapore, 14 Science Drive 4, Singapore 117543 (Singapore)


    Solvent plays a key role in diverse physico-chemical and biological processes. Therefore, understanding solute-solvent interactions at the molecular level of detail is of utmost importance. A comprehensive solvatochromic analysis of benzophenone (Bzp) was carried out in various solvents using Raman and electronic spectroscopy, in conjunction with Density Functional Theory (DFT) calculations of supramolecular solute-solvent clusters generated using classical Molecular Dynamics Simulations (c-MDSs). The >C=O stretching frequency undergoes a bathochromic shift with solvent polarity. Interestingly, in protic solvents this peak appears as a doublet: c-MDS and ad hoc explicit solvent ab initio calculations suggest that the lower and higher frequency peaks are associated with the hydrogen bonded and dangling carbonyl group of Bzp, respectively. Additionally, the dangling carbonyl in methanol (MeOH) solvent is 4 cm{sup −1} blue-shifted relative to acetonitrile solvent, despite their similar dipolarity/polarizability. This suggests that the cybotactic region of the dangling carbonyl group in MeOH is very different from its bulk solvent structure. Therefore, we propose that this blue-shift of the dangling carbonyl originates in the hydrophobic solvation shell around it resulting from extended hydrogen bonding network of the protic solvents. Furthermore, the 1{sup 1}nπ{sup ∗} (band I) and 1{sup 1}ππ{sup ∗} (band II) electronic transitions show a hypsochromic and bathochromic shift, respectively. In particular, these shifts in protic solvents are due to differences in their excited state-hydrogen bonding mechanisms. Additionally, a linear relationship is obtained for band I and the >C=O stretching frequency (cm{sup −1}), which suggests that the different excitation wavelengths in band I correspond to different solvation states. Therefore, we hypothesize that the variation in excitation wavelengths in band I could arise from different solvation states leading to

  2. A spectral dynamic stiffness method for free vibration analysis of plane elastodynamic problems (United States)

    Liu, X.; Banerjee, J. R.


    A highly efficient and accurate analytical spectral dynamic stiffness (SDS) method for modal analysis of plane elastodynamic problems based on both plane stress and plane strain assumptions is presented in this paper. First, the general solution satisfying the governing differential equation exactly is derived by applying two types of one-dimensional modified Fourier series. Then the SDS matrix for an element is formulated symbolically using the general solution. The SDS matrices are assembled directly in a similar way to that of the finite element method, demonstrating the method's capability to model complex structures. Any arbitrary boundary conditions are represented accurately in the form of the modified Fourier series. The Wittrick-Williams algorithm is then used as the solution technique where the mode count problem (J0) of a fully-clamped element is resolved. The proposed method gives highly accurate solutions with remarkable computational efficiency, covering low, medium and high frequency ranges. The method is applied to both plane stress and plane strain problems with simple as well as complex geometries. All results from the theory in this paper are accurate up to the last figures quoted to serve as benchmarks.

  3. Final Technical Report Structural Dynamics in Complex Liquids Studied with Multidimensional Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tokmakoff, Andrei [Univ. of Chicago, IL (United States); Fiechtner, Gregory J. [Univ. of Chicago, IL (United States)


    This grant supported work in the Tokmakoff lab at the University of Chicago aimed at understanding the fundamental properties of water at a molecular level, and how water participates in proton transport in aqueous media. The physical properties of water and aqueous solutions are inextricably linked with efforts to develop new sustainable energy sources. Energy conversion, storage, and transduction processes, particularly those that occur in biology and soft matter, make use of water for the purpose of storing and moving charge. Water’s unique physical and chemical properties depend on the ability of water molecules to participate in up to four hydrogen bonds, and the rapid fluctuations and ultrafast energy dissipation of its hydrogenbonded networks. Our work during the grant period led to advances in four areas: (1) the generation of short pulses of broadband infrared light (BBIR) for use in time-resolved twodimensional spectroscopy (2D IR), (2) the investigation of the spectroscopy and transport of excess protons in water, (3) the study of aqueous hydroxide to describe the interaction of the ion and water and the dynamics of proton transfer, and (4) the coupled motion of water and its hydrogen-bonding solutes.

  4. Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

    KAUST Repository

    Pump, Eva


    Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.

  5. Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels (United States)

    Dral, Pavlo O.; Owens, Alec; Yurchenko, Sergei N.; Thiel, Walter


    We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to automatically assign nuclear configurations from a pre-defined grid to the training and prediction sets, respectively. Accurate high-level ab initio energies are required only for the points in the training set, while the energies for the remaining points are provided by the ML model with negligible computational cost. The proposed sampling procedure is shown to be superior to random sampling and also eliminates the need for training several ML models. Self-correcting machine learning has been implemented such that each additional layer corrects errors from the previous layer. The performance of our approach is demonstrated in a case study on a published high-level ab initio PES of methyl chloride with 44 819 points. The ML model is trained on sets of different sizes and then used to predict the energies for tens of thousands of nuclear configurations within seconds. The resulting datasets are utilized in variational calculations of the vibrational energy levels of CH3Cl. By using both structure-based sampling and self-correction, the size of the training set can be kept small (e.g., 10% of the points) without any significant loss of accuracy. In ab initio rovibrational spectroscopy, it is thus possible to reduce the number of computationally costly electronic structure calculations through structure-based sampling and self-correcting KRR-based machine learning by up to 90%.

  6. Crystal structure, Hirshfeld surface analysis, vibrational, thermal behavior and UV spectroscopy of (2,6-diaminopyridinium) dihydrogen arsenate (United States)

    Bouaziz, Emna; Ben Hassen, Chawki; Chniba-Boudjada, Nassira; Daoud, Abdelaziz; Mhiri, Tahar; Boujelbene, Mohamed


    A new organic dihydrogenomonoarsenate (C5H8N3)H2AsO4 was synthesized by slow evaporation method at room temperature and characterized by X-ray single crystal diffraction. This compound crystallizes in the monoclinic system with the centro-symmetric space group P21/n. Unit cell parameters are a = 10.124 (5)Ǻ, b = 6.648 (5)Ǻ, c = 13.900 (5)Ǻ, β = 105.532° with Z = 4. The crystal structure was solved and refined to R = 0.038 with 2001 independent reflections. Hirshfeld surfaces analysis were used to visualize the fidelity of the crystal structure which has been determined by X-ray data collection on single crystals (C5H8N3)H2AsO4. Due the strong hydrogen Osbnd H⋯O bond network connecting the H2AsO4 groups, the anionic arrangement must be described as infinite (H2AsO4)nn-of dimers chains spreading, in a zig zag fashion, parallel to the b direction. The organic groups (C5H8N3)+ are anchored between adjacent polyanions through multiple hydrogen bonds Nsbnd H⋯O. The thermal decomposition of precursors studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC), indicate the existence of two mass loss regions correspond to degradation of the title compound. The existence of vibrational modes correspond to the organic and inorganic groups are identified by the infrared and Raman spectroscopy in the frequency ranges 500-4000 and 25-4000 cm-1, respectively.

  7. Hyperthermal Carbon Dioxide Interactions with Self-Assembled Monolayer Surfaces (United States)


    a liquid or (more ordered) SAM surface depend on the chemical and physical nature of the surface. Translational, rotational, and vibrational...Nathanson group has reported the nonreactive scattering dynamics between energetic atoms and liquid surfaces including squalane,[5,6] perfluorinated distributions reported by Nesbitt and coworkers. 6. CONCLUSIONS The gas-surface scattering dynamics of CO2 molecules on perfluorinated

  8. Dynamics of coupled nonlinear oscillators: The formation of long-lived vibrational states in the case of molecular systems (United States)

    Koval'skaya, G. A.; Petrov, A. K.


    Nonlinear vibrations in a closed system of coupled nonlinear oscillators are studied using acetylene type molecules as an example. A criterion for the stable existence of long-lived vibrational states—local modes—in one of the oscillators is obtained. It is shown that the disappearance of a local mode, as well as its appearance, proceeds abruptly, and the mechanism of stabilization of these excitations is due to the presence or absence of internal resonances of an oscillatory system such as any polyatomic molecule. Energy values needed to excite vibrations in which local modes can appear are determined. It is shown that calculation results agree with experimental data.

  9. Vibrational predissociation dynamics of the aniline-neon Van der Waals complex: an ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Tocon, I.; Otero, J.C.; Soto, J.; Becucci, M.; Pietraperzia, G.; Castellucci, E


    The aniline-neon van der Waals complex has been investigated from a theoretical point of view. The intermolecular distance, structure and rotational constants in the ground electronic state have been obtained by ab initio calculations using second-order Moeller-Plesset (MP2) theory. The potential energy surface has also been determined. It has been found that two conformers exist: the anti, where the neon atom and the NH bonds are located on opposite sides of the ring, is slightly more stable than the syn conformer. All the ab initio results agree with those obtained by the analysis of the rotational and laser induced fluorescence spectra of this complex. We have also modeled the interaction of the van der Waals bending mode with others internal motions of the aniline molecule such as the inversion mode of the amino group and the breathing mode of the ring. The theoretical results predict that there is a significant coupling between the van der Waals bending and the inversion mode in agreement with the experimental behavior found in both the ground and the first excited electronic states of this complex.

  10. Surface electronic excitations and dynamic spectral properties of adsorbates (United States)

    Gumhalter, B.

    Many-body aspects of screening and relaxation mechanisms encountered in spectroscopic studies of the electronic structure of adsorbates have recently attracted considerable attention from both experimental and theoretical physicists. Interest in these phenomena has also been augmented by the rapid improvement of experimental techniques which have enabled better resolution and analysis of various subtile components of the adsorbate spectra. Many of these spectral features have until recently been ascribed to purely chemical and initial state effects. One of the first major advances of the theoretical development in this field was to seek and attribute the origin of these structures to the many-body properties of adsorption systems and, secondly, to predict how the many-body effects would manifest themselves in surface spectroscopies. We start with a rather detailed description of the formalism of the surface electronic response and discuss the properties of the surface excitation spectrum of idealized and real metals. This formalism is then successively applied to set up a model of screening firstly in the nonbonding levels of mainly physisorbed adsorbates and later in the core and valence levels of chemisorbed species. Various modifications of the model enable a dynamic description of the final state relaxation and shake-up effects typical of spectroscopic measurements. To treat the particularly complicated problem of dynamic relaxation in the adsorbate valence levels a special perturbational approach based on Mayer's cluster expansion is developed in §5. The characteristics, and some limitations of this approach, which may also prove useful in other physical problems, are described in detail and discussed within the context of the interaction of localized adsorbate charge fluctuations with bosonic surface excitations. Experimental support for the presented theoretical framework and its applications has been very important. A qualitative comparison with the

  11. Structural Stability and Vibration

    DEFF Research Database (Denmark)

    Wiggers, Sine Leergaard; Pedersen, Pauli

    This book offers an integrated introduction to the topic of stability and vibration. Strikingly, it describes stability as a function of boundary conditions and eigenfrequency as a function of both boundary conditions and column force. Based on a post graduate course held by the author at the Uni......This book offers an integrated introduction to the topic of stability and vibration. Strikingly, it describes stability as a function of boundary conditions and eigenfrequency as a function of both boundary conditions and column force. Based on a post graduate course held by the author...... and their derivation, thus stimulating them to write interactive and dynamic programs to analyze instability and vibrational modes....

  12. Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces. (United States)

    Heaps, Charles W; Mazziotti, David A


    Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O(N) potential energy calculations, in contrast to O(N(2)) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O(N) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant.

  13. Dynamic growth of slip surfaces in catastrophic landslides. (United States)

    Germanovich, Leonid N; Kim, Sihyun; Puzrin, Alexander M


    This work considers a landslide caused by the shear band that emerges along the potential slip (rupture) surface. The material above the band slides downwards, causing the band to grow along the slope. This growth may first be stable (progressive), but eventually becomes dynamic (catastrophic). The landslide body acquires a finite velocity before it separates from the substrata. The corresponding initial-boundary value problem for a dynamic shear band is formulated within the framework of Palmer & Rice's (Proc. R. Soc. Lond. A332, 527-548. (doi:10.1098/rspa.1973.0040)) approach, which is generalized to the dynamic case. We obtain the exact, closed-form solution for the band velocity and slip rate. This solution assesses when the slope fails owing to a limiting condition near the propagating tip of the shear band. Our results are applicable to both submarine and subaerial landslides of this type. It appears that neglecting dynamic (inertia) effects can lead to a significant underestimation of the slide size, and that the volumes of catastrophic slides can exceed the volumes of progressive slides by nearly a factor of 2. As examples, we consider the Gaviota and Humboldt slides offshore of California, and discuss landslides in normally consolidated sediments and sensitive clays. In particular, it is conceivable that Humboldt slide is unfinished and may still displace a large volume of sediments, which could generate a considerable tsunami. We show that in the case of submarine slides, the effect of water resistance on the shear band dynamics may frequently be limited during the slope failure stage. For a varying slope angle, we formulate a condition of slide cessation.

  14. Probing the structure and nano-scale mechanical properties of polymer surfaces with scanning force microscopy and sum frequency vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Gracias, David Hugo [Univ. of California, Berkeley, CA (United States)


    Scanning Force Microscopy (SFM) has been used to quantitatively measure the elastic modulus, friction and hardness of polymer surfaces with special emphasis on polyethylene and polypropylene. In the experiments, tips of different radii of curvature ranging from 20 nm to 1000 nm have been used and the high pressure applied by the SFM have been observed to affect the values obtained in the measurements. The contact of the SFM tip with the polymer surface is explained by fitting the experimental curves to theoretical predictions of contact mechanics. Sum Frequency Generation (SFG) Vibrational Spectroscopy has been used to measure vibrational spectra of polymer surfaces in the vibrational range of 2700 to 3100 cm-1. Strong correlations are established between surface chemistry and surface structure as probed by SFG and mechanical properties measured by SFM on the surfaces. In these studies segregation of low surface energy moieties, from the bulk of the polymer to the surface have been studied. It was found that surface segregation occurs in miscible polymer blends and a small concentration of surface active polymer can be used to totally modify the surface properties of the blend. A novel high vacuum SFM was built to do temperature dependent measurements of mechanical changes occurring at the surface of polypropylene during the glass transition of the polymer. Using this instrument the modulus and friction of polypropylene was measured in the range of room temperature to ˜-60°C. An increase in the ordering of the backbone of the polymer chains below the glass transition measured by SFG correlates well with the increase in modulus measured on the same surface with SFM. Friction measurements have been done on polyethylene with three different instruments by applying loads ranging from nN to sub newton i.e. over eight orders of magnitude. Pressure and contact area effects were observed to play a significant role in determining the frictional response of the polymer

  15. Molecular Dynamics Simulations of Slip on Curved Surfaces

    Directory of Open Access Journals (Sweden)

    Ross D.A.


    Full Text Available We present Molecular Dynamics (MD simulations of liquid water confined within nanoscale geometries, including slit-like and cylindrical graphitic pores. These equilibrium results are used for calculating friction coefficients, which in turn can be used to calculate slip lengths. The slip length is a material property independent of the fluid flow rate. It is therefore a better quantity for study than the fluid velocity at the wall, also known as the slip velocity. Once the slip length has been found as a function of surface curvature, it can be used to parameterise Lattice Boltzmann (LB simulations. These larger scale simulations are able to tell us about how fluid transport is affected by slip in complex geometries; not just limited to single pores. Applications include flow and transport in nano-porous engine valve deposits and gas shales. The friction coefficient is found to be a function of curvature and is higher for fluid on convex surfaces and lower for concave surfaces. Both concave and convex surfaces approach the same value of the friction coefficient, which is constant above some critical radius of curvature, here found to be 7.4 ± 2.9 nm. The constant value of the friction coefficient is 10,000 ± 600 kg m−2 s−1, which is equivalent to a slip length of approximately 67 ± 4 nm.

  16. Spectroscopic probes of vibrationally excited molecules at chemically significant energies

    Energy Technology Data Exchange (ETDEWEB)

    Rizzo, T.R. [Univ. of Rochester, NY (United States)


    This project involves the application of multiple-resonance spectroscopic techniques for investigating energy transfer and dissociation dynamics of highly vibrationally excited molecules. Two major goals of this work are: (1) to provide information on potential energy surfaces of combustion related molecules at chemically significant energies, and (2) to test theoretical modes of unimolecular dissociation rates critically via quantum-state resolved measurements.

  17. The dynamical control of subduction parameters on surface topography (United States)

    Crameri, F.; Lithgow-Bertelloni, C. R.; Tackley, P. J.


    The long-wavelength surface deflection of Earth's outermost rocky shell is mainly controlled by large-scale dynamic processes like isostasy or mantle flow. The largest topographic amplitudes are therefore observed at plate boundaries due to the presence of large thermal heterogeneities and strong tectonic forces. Distinct vertical surface deflections are particularly apparent at convergent plate boundaries mostly due to the convergence and asymmetric sinking of the plates. Having a mantle convection model with a free surface that is able to reproduce both realistic single-sided subduction and long-wavelength surface topography self-consistently, we are now able to better investigate this interaction. We separate the topographic signal into distinct features and quantify the individual topographic contribution of several controlling subduction parameters. Results are diagnosed by splitting the topographic signal into isostatic and residual components, and by considering various physical aspects like viscous dissipation during plate bending. Performing several systematic suites of experiments, we are then able to quantify the topographic impact of the buoyancy, rheology, and geometry of the subduction-zone system to each and every topographic feature at a subduction zone and to provide corresponding scaling laws. We identify slab dip and, slightly less importantly, slab buoyancy as the major agents controlling surface topography at subduction zones on Earth. Only the island-arc high and the back-arc depression extent are mainly controlled by plate strength. Overall, his modeling study sets the basis to better constrain deep-seated mantle structures and their physical properties via the observed surface topography on present-day Earth and back through time.

  18. Minimization of the Vibration Energy of Thin-Plate Structures and the Application to the Reduction of Gearbox Vibration (United States)

    Inoue, Katsumi; Krantz, Timothy L.


    While the vibration analysis of gear systems has been developed, a systematic approach to the reduction of gearbox vibration has been lacking. The technique of reducing vibration by shifting natural frequencies is proposed here for gearboxes and other thin-plate structures using the theories of finite elements, modal analysis, and optimization. A triangular shell element with 18 degrees of freedom is developed for structural and dynamic analysis. To optimize, the overall vibration energy is adopted as the objective function to be minimized at the excitation frequency by varying the design variable (element thickness) under the constraint of overall constant weight. Modal analysis is used to determine the sensitivity of the vibration energy as a function of the eigenvalues and eigenvectors. The optimum design is found by the gradient projection method and a unidimensional search procedure. By applying the computer code to design problems for beams and plates, it was verified that the proposed method is effective in reducing vibration energy. The computer code is also applied to redesign the NASA Lewis gear noise rig test gearbox housing. As one example, only the shape of the top plate is varied, and the vibration energy levels of all the surfaces are reduced, yielding an overall reduction of 1/5 compared to the initial design. As a second example, the shapes of the top and two side plates are varied to yield an overall reduction in vibration energy of 1/30.

  19. Anomalous water dynamics at surfaces and interfaces: synergistic effects of confinement and surface interactions. (United States)

    Biswas, Rajib; Bagchi, Biman


    In nature, water is often found in contact with surfaces that are extended on the scale of molecule size but small on a macroscopic scale. Examples include lipid bilayers and reverse micelles as well as biomolecules like proteins, DNA and zeolites, to name a few. While the presence of surfaces and interfaces interrupts the continuous hydrogen bond network of liquid water, confinement on a mesoscopic scale introduces new features. Even when extended on a molecular scale, natural and biological surfaces often have features (like charge, hydrophobicity) that vary on the scale of the molecular diameter of water. As a result, many new and exotic features, which are not seen in the bulk, appear in the dynamics of water close to the surface. These different behaviors bear the signature of both water-surface interactions and of confinement. In other words, the altered properties are the result of the synergistic effects of surface-water interactions and confinement. Ultrafast spectroscopy, theoretical modeling and computer simulations together form powerful synergistic approaches towards an understanding of the properties of confined water in such systems as nanocavities, reverse micelles (RMs), water inside and outside biomolecules like proteins and DNA, and also between two hydrophobic walls. We shall review the experimental results and place them in the context of theory and simulations. For water confined within RMs, we discuss the possible interference effects propagating from opposite surfaces. Similar interference is found to give rise to an effective attractive force between two hydrophobic surfaces immersed and kept fixed at a separation of d, with the force showing an exponential dependence on this distance. For protein and DNA hydration, we shall examine a multitude of timescales that arise from frustration effects due to the inherent heterogeneity of these surfaces. We pay particular attention to the role of orientational correlations and modification of the

  20. Dynamics

    CERN Document Server

    Goodman, Lawrence E


    Beginning text presents complete theoretical treatment of mechanical model systems and deals with technological applications. Topics include introduction to calculus of vectors, particle motion, dynamics of particle systems and plane rigid bodies, technical applications in plane motions, theory of mechanical vibrations, and more. Exercises and answers appear in each chapter.