Dynamic Wetting Behavior of Vibrated Droplets on a Micropillared Surface
Directory of Open Access Journals (Sweden)
Zhi-hai Jia
2016-01-01
Full Text Available The dynamical wetting behavior has been observed under vertical vibration of a water droplet placed on a micropillared surface. The wetting transition takes place under the different processes. In compression process, the droplet is transited from Cassie state to Wenzel state. The droplet undergoes a Wenzel-Cassie wetting transition in restoring process and the droplet bounces off from the surface in bouncing process. Meanwhile, the wetting and dewetting models during vibration are proposed. The wetting transition is confirmed by the model calculation. This study has potential to be used to control the wetting state.
Surface vibrational spectroscopy
International Nuclear Information System (INIS)
Erskine, J.L.
1984-01-01
A brief review of recent studies which combine measurements of surface vibrational energies with lattice dynamical calculations is presented. These results suggest that surface vibrational spectroscopy offers interesting prospects for use as a molecular-level probe of surface geometry, adsorbate bond distances and molecular orientations
PREFACE: Vibrations at surfaces Vibrations at surfaces
Rahman, Talat S.
2011-12-01
This special issue is dedicated to the phenomenon of vibrations at surfaces—a topic that was indispensible a couple of decades ago, since it was one of the few phenomena capable of revealing the nature of binding at solid surfaces. For clean surfaces, the frequencies of modes with characteristic displacement patterns revealed how surface geometry, as well as the nature of binding between atoms in the surface layers, could be different from that in the bulk solid. Dispersion of the surface phonons provided further measures of interatomic interactions. For chemisorbed molecules on surfaces, frequencies and dispersion of the vibrational modes were also critical for determining adsorption sites. In other words, vibrations at surfaces served as a reliable means of extracting information about surface structure, chemisorption and overlayer formation. Experimental techniques, such as electron energy loss spectroscopy and helium-atom-surface scattering, coupled with infra-red spectroscopy, were continually refined and their resolutions enhanced to capture subtleties in the dynamics of atoms and molecules at surfaces. Theoretical methods, whether based on empirical and semi-empirical interatomic potential or on ab initio electronic structure calculations, helped decipher experimental observations and provide deeper insights into the nature of the bond between atoms and molecules in regions of reduced symmetry, as encountered on solid surfaces. Vibrations at surfaces were thus an integral part of the set of phenomena that characterized surface science. Dedicated workshops and conferences were held to explore the variety of interesting and puzzling features revealed in experimental and theoretical investigations of surface vibrational modes and their dispersion. One such conference, Vibrations at Surfaces, first organized by Harald Ibach in Juelich in 1980, continues to this day. The 13th International Conference on Vibrations at Surfaces was held at the University of
INTRODUCTION: Surface Dynamics, Phonons, Adsorbate Vibrations and Diffusion
Bruch, L. W.
2004-07-01
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
Bonding and vibrational dynamics of a large π-conjugated molecule on a metal surface
International Nuclear Information System (INIS)
Temirov, R; Soubatch, S; Lassise, A; Tautz, F S
2008-01-01
The interplay between the substrate bonding of a large π-conjugated semiconductor molecule and the dynamical properties of the metal-organic interface is studied, employing the prototypical PTCDA/Ag(111) monolayer as an example. Both the coupling of molecular vibrations to the electron-hole-pair continuum of the metal surface and the inelastic scattering of tunnelling electrons by the molecular vibrations on their passage through the molecule are considered. The results of both types of experiment are consistent with the findings of measurements which probe the geometric and electronic structure of the adsorbate-substrate complex directly; generally speaking, they can be understood in the framework of standard theories for the electron-vibron coupling. While the experiments reported here in fact provide additional qualitative insights into the substrate bonding of our π-conjugated model molecule, their detailed quantitative understanding would require a full calculation of the dynamical interface properties, which is currently not available
Isotopic effects in vibrational relaxation dynamics of H on a Si(100) surface
Bouakline, F.; Lorenz, U.; Melani, G.; Paramonov, G. K.; Saalfrank, P.
2017-10-01
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.
Li, Yingmin; Wang, Jiaxi; Clark, Melissa L.; Kubiak, Clifford P.; Xiong, Wei
2016-04-01
We report the first fourth-order 3D SFG spectroscopy of a monolayer of the catalyst Re(diCN-bpy)(CO)3Cl on a gold surface. Besides measuring the vibrational coherences of single vibrational modes, the fourth-order 3D SFG spectrum also measures the dynamics of interstate coherences and vibrational coherences states between two vibrational modes. By comparing the 3D SFG to the corresponding 2D and third-order 3D IR spectroscopy of the same molecules in solution, we found that the interstate coherences exist in both liquid and surface systems, suggesting that the interstate coherence is not disrupted by surface interactions. However, by analyzing the 3D spectral lineshape, we found that the interstate coherences also experience non-negligible homogenous dephasing dynamics that originate from surface interactions. This unique ability of determining interstate vibrational coherence dynamics of the molecular monolayer can help in understanding of how energy flows within surface catalysts and other molecular monolayers.
Carrier dynamics and surface vibration-assisted Auger recombination in porous silicon
Zakar, Ammar; Wu, Rihan; Chekulaev, Dimitri; Zerova, Vera; He, Wei; Canham, Leigh; Kaplan, Andrey
2018-04-01
Excitation and recombination dynamics of the photoexcited charge carriers in porous silicon membranes were studied using a femtosecond pump-probe technique. Near-infrared pulses (800 nm, 60 fs) were used for the pump while, for the probe, we employed different wavelengths in the range between 3.4 and 5 μ m covering the medium wavelength infrared range. The data acquired in these experiments consist of simultaneous measurements of the transmittance and reflectance as a function of the delay time between the pump and probe for different pump fluences and probe wavelengths. To evaluate the results, we developed an optical model based on the two-dimensional Maxwell-Garnett formula, incorporating the free-carrier Drude contribution and nonuniformity of the excitation by the Wentzel-Kramers-Brillouin model. This model allowed the retrieval of information about the carrier density as a function of the pump fluence, time, and wavelength. The carrier density data were analyzed to reveal that the recombination dynamics is governed by Shockley-Read-Hall and Auger processes, whereas the diffusion has an insignificant contribution. We show that, in porous silicon samples, the Auger recombination process is greatly enhanced at the wavelength corresponding to the infrared-active vibrational modes of the molecular impurities on the surface of the pores. This observation of surface-vibration-assisted Auger recombination is not only for porous silicon in particular, but for low-dimension and bulk semiconductors in general. We estimate the time constants of Shockley-Read-Hall and Auger processes, and demonstrate their wavelength dependence for the excited carrier density in the range of 1018-10191 /cm3 . We demonstrate that both processes are enhanced by up to three orders of magnitude with respect to the bulk counterpart. In addition, we provide a plethora of the physical parameters evaluated from the experimental data, such as the dielectric function and its dependence on the
Atomic beams probe surface vibrations
International Nuclear Information System (INIS)
Robinson, A.L.
1982-01-01
In the last two years, surface scientist have begun trying to obtain the vibrational frequencies of surface atoms in both insulating and metallic crystals from beams of helium atoms. It is the inelastic scattering that researchers use to probe surface vibrations. Inelastic atomic beam scattering has only been used to obtain vibrational frequency spectra from clean surfaces. Several experiments using helium beams are cited. (SC)
Heterogeneous Dynamics of Coupled Vibrations
Cringus, Dan; Jansen, Thomas I. C.; Pshenichnikov, Maxim S.; Schoenlein, RW; Corkum, P; DeSilvestri, S; Nelson, KA; Riedle, E
2009-01-01
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.
Lanzani, Guglielmo; De Silvestri, Sandro
2007-01-01
Vibrational spectroscopy is a powerful investigation tool for a wide class of materials covering diverse areas in physics, chemistry and biology. The continuous development in the laser field regarding ultrashort pulse generation has led to the possibility of producing light pulses that can follow vibrational motion coupled to the electronic transitions in molecules and solids in real time. Aimed at researchers and graduate students using vibrational spectroscopy, this book provides both introductory chapters as well as more advanced contents reporting on recent progress. It also provides a good starting point for scientists seeking a sound introduction to ultrafast optics and spectroscopic techniques.
Ohto, Tatsuhiko; Hunger, Johannes; Backus, Ellen H G; Mizukami, Wataru; Bonn, Mischa; Nagata, Yuki
2017-03-08
The osmolyte molecule trimethylamine-N-oxide (TMAO) stabilizes the structure of proteins. As functional proteins are generally found in aqueous solutions, an important aspect of this stabilization is the interaction of TMAO with water. Here, we review, using vibrational spectroscopy and molecular dynamics simulations, recent studies on the structure and dynamics of TMAO with its surrounding water molecules. This article ends with an outlook on the open questions on TMAO-protein and TMAO-urea interactions in aqueous environments.
DEFF Research Database (Denmark)
Kumpf, C.; Müller, A.; Weigand, W.
2003-01-01
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...... 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...... geometry and the vibration modes are in very good agreement with the results of density functional theory calculations....
Surface vibrational spectroscopy (EELS)
International Nuclear Information System (INIS)
Okuyama, Hiroshi
2006-01-01
Adsorbed states of hydrogen on metal surfaces have been studied by means of electron energy loss spectroscopy (EELS). In this article, typical spectra and analysis as well as recent development are introduced. (author)
Dynamical response of vibrating ferromagnets
Gaganidze, E; Ziese, M
2000-01-01
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...
Dissimilar Dynamics of Coupled Water Vibrations
Jansen, Thomas L. C.; Cringus, Dan; Pshenichnikov, Maxim S.
2009-01-01
Dissimilar dynamics of coupled stretch vibrations of a water molecule are revealed by two-dimensional, IR correlation spectroscopy. These are caused by essentially non-Gaussian fluctuations of the electric field exerted by the environment on the individual OH stretch vibrations. Non-Gaussian
Nuclear surface vibrations in bag models
International Nuclear Information System (INIS)
Tomio, L.
1984-01-01
The main difficulties found in the hadron bag models are reviewed from the original version of the MIT bag model. Following, with the aim to answer two of the main difficulties in bag models, viz., the parity and the divergence illness, a dynamical model is presented. In the model, the confinement surface of the quarks (bag) is treated like a real physical object which interacts with the quarks and is exposed to vibrations. The model is applied to the nucleon, being observed that his spectrum, in the first excited levels, can be reproduced with resonable precision and obeying to the correct parity order. In the same way that in a similar work of Brown et al., it is observed to be instrumental the inclusion of the effect due to pions. (L.C.) [pt
2018-01-01
The structural heterogeneity of water at various interfaces can be revealed by time-resolved sum-frequency generation spectroscopy. The vibrational dynamics of the O–H stretch vibration of interfacial water can reflect structural variations. Specifically, the vibrational lifetime is typically found to increase with increasing frequency of the O–H stretch vibration, which can report on the hydrogen-bonding heterogeneity of water. We compare and contrast vibrational dynamics of water in contact with various surfaces, including vapor, biomolecules, and solid interfaces. The results reveal that variations in the vibrational lifetime with vibrational frequency are very typical, and can frequently be accounted for by the bulk-like heterogeneous response of interfacial water. Specific interfaces exist, however, for which the behavior is less straightforward. These insights into the heterogeneity of interfacial water thus obtained contribute to a better understanding of complex phenomena taking place at aqueous interfaces, such as photocatalytic reactions and protein folding. PMID:29490138
Surface parameter characterization of surface vibrations in linear chains
International Nuclear Information System (INIS)
Majlis, N.; Selzer, S.; Puszkarski, H.; Diep-The-Hung
1982-12-01
We consider the vibrations of a linear monatomic chain with a complex surface potential defined by the surface pinning parameter a=Aesup(-i psi). It is found that in the case of a semi-infinite chain a is connected with the surface vibration wave number k=s+it by the exact relations: s=psi, t=lnA. We also show that the solutions found can be regarded as approximate ones (in the limit L>>1) for surface vibrations of a finite chain consisting of L atoms. (author)
Vibrational dynamics of ice in reverse micelles
Dokter, A.M.; Petersen, C.; Woutersen, S.; Bakker, H.J.
2008-01-01
he ultrafast vibrational dynamics of HDO:D2O ice at 180 K in anionic reverse micelles is studied by midinfrared femtosecond pump-probe spectroscopy. Solutions containing reverse micelles are cooled to low temperatures by a fast-freezing procedure. The heating dynamics of the micellar solutions is
2012-02-28
dimethylsulfoxide ( DMSO ). When chloroform is dissolved in a mixed solvent consisting of acetone and DMSO , both types of hydrogen bonded complexes exist. The...transition (negative) in the 2D IR spectrum. Also, line shape distortions caused by solvent background absorption and finite pulse durations do not affect...conditions as = 7 1 ps. This is the first direct measurement of hydrogen bond exchange. b. Solute- Solvent Complex Switching Dynamics3 Hydrogen
2012-02-28
dimethylsulfoxide ( DMSO ). When chloroform is dissolved in a mixed solvent consisting of acetone and DMSO , both types of hydrogen bonded complexes exist. The...transition (negative) in the 2D IR spectrum. Also, line shape distortions caused by solvent background absorption and finite pulse durations do not affect...conditions as = 7 1 ps. This is the first direct measurement of hydrogen bond exchange. b. Solute- Solvent Complex Switching Dynamics3 Hydrogen
Localized Surface Plasmons in Vibrating Graphene Nanodisks
DEFF Research Database (Denmark)
Wang, Weihua; Li, Bo-Hong; Stassen, Erik
2016-01-01
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...
Dynamics and vibrations progress in nonlinear analysis
Kachapi, Seyed Habibollah Hashemi
2014-01-01
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...
Vibration of Piezoelectric Nanowires Including Surface Effects
Directory of Open Access Journals (Sweden)
R. Ansari
2014-04-01
Full Text Available In this paper, surface and piezoelectric effects on the vibration behavior of nanowires (NWs are investigated by using a Timoshenko beam model. The electric field equations and the governing equations of motion for the piezoelectric NWs are derived with the consideration of surface effects. By the exact solution of the governing equations, an expression for the natural frequencies of NWs with simply-supported boundary conditions is obtained. The effects of piezoelectricity and surface effects on the vibrational behavior of Timoshenko NWs are graphically illustrated. A comparison is also made between the predictions of Timoshenko beam model and those of its Euler-Bernoulli counterpart. Additionally, the present results are validated through comparison with the available data in the literature.
Surface hopping simulation of vibrational predissociation of methanol dimer
Jiang, Ruomu; Sibert, Edwin L.
2012-06-01
The mixed quantum-classical surface hopping method is applied to the vibrational predissociation of methanol dimer, and the results are compared to more exact quantum calculations. Utilizing the vibrational SCF basis, the predissociation problem is cast into a curve crossing problem between dissociative and quasibound surfaces with different vibrational character. The varied features of the dissociative surfaces, arising from the large amplitude OH torsion, generate rich predissociation dynamics. The fewest switches surface hopping algorithm of Tully [J. Chem. Phys. 93, 1061 (1990), 10.1063/1.459170] is applied to both diabatic and adiabatic representations. The comparison affords new insight into the criterion for selecting the suitable representation. The adiabatic method's difficulty with low energy trajectories is highlighted. In the normal crossing case, the diabatic calculations yield good results, albeit showing its limitation in situations where tunneling is important. The quadratic scaling of the rates on coupling strength is confirmed. An interesting resonance behavior is identified and is dealt with using a simple decoherence scheme. For low lying dissociative surfaces that do not cross the quasibound surface, the diabatic method tends to overestimate the predissociation rate whereas the adiabatic method is qualitatively correct. Analysis reveals the major culprits involve Rabi-like oscillation, treatment of classically forbidden hops, and overcoherence. Improvements of the surface hopping results are achieved by adopting a few changes to the original surface hopping algorithms.
Sum frequency generation for surface vibrational spectroscopy
International Nuclear Information System (INIS)
Hunt, J.H.; Guyot-Sionnest, P.; Shen, Y.R.
1987-01-01
Surface vibrational spectroscopy is one of the best means for characterizing molecular adsorbates. For this reason, many techniques have been developed in the past. However, most of them suffer from poor sensitivity, low spectral and temporal resolution, and applications limited to vacuum solid interfaces. Recently, the second harmonic generation (SHG) technique was proved repeatedly to be a simple but versatile surface probe. It is highly sensitive and surface specific; it is also capable of achieving high temporal, spatial, and spectral resolution. Being an optical technique, it can be applied to any interface accessible by light. The only serious drawback is its lack of molecular selectivity. An obvious remedy is the extension of the technique to IR-visible sum frequency generation (SFG). Surface vibrational spectroscopy with submonolayer sensitivity is then possible using SFG with the help of a tunable IR laser. The authors report here an SFG measurement of the C-H stretch vibration of monolayers of molecules at air-solid and air-liquid interfaces
Vibration dynamics of single atomic nanocontacts
International Nuclear Information System (INIS)
Khater, A; Bourahla, B; Tigrine, R
2007-01-01
The motivation for this work is to introduce a model for an atomic nanocontact, whereby its mechanical properties can be analysed via the local spectra. The model system consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. We calculate the vibration spectra and the local densities of vibration states, in the harmonic approximation, for the irreducible set of sites that constitute the nanocontact domain. The nanocontact observables are numerically calculated for different cases of elastic hardening and softening, to investigate how the local dynamics can respond to changes in the microscopic environment on the domain. We have also calculated the phonon scattering and coherent conductance at the nanocontact, derived in a Landauer-Buettiker matrix approach. The analysis of the spectra, of the densities of vibration states, and of the phonon conductance, identifies characteristic features and demonstrates the central role of a core subset of sites in the nanocontact domain
Improving Vibration Energy Harvesting Using Dynamic Magnifier
Directory of Open Access Journals (Sweden)
Almuatasim Alomari
2016-01-01
Full Text Available This paper reports on the design and evaluation of vibration-based piezoelectric energy-harvesting devices based on a polyvinylidene fluoride unimorph cantilever beam attached to the front of a dynamic magnifier. Experimental studies of the electromechanical frequency response functions are studied for the first three resonance frequencies. An analytical analysis is undertaken by applying the chain matrix in order to predict output voltage and output power with respect to the vibration frequency. The proposed harvester was modeled using MATLAB software and COMSOL multi- physics to study the mode shapes and electrical output parameters. The voltage and power output of the energy harvester with a dynamic magnifier was 2.62 V and 13.68 mW, respectively at the resonance frequency of the second mode. The modeling approach provides a basis to design energy harvesters exploiting dynamic magnification for improved performance and bandwidth. The potential application of such energy harvesting devices in the transport sector include autonomous structural health monitoring systems that often include embedded sensors, data acquisition, wireless communication, and energy harvesting systems.
The photodissociation and reaction dynamics of vibrationally excited molecules
Energy Technology Data Exchange (ETDEWEB)
Crim, F.F. [Univ. of Wisconsin, Madison (United States)
1993-12-01
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.
Gas Bubble Dynamics under Mechanical Vibrations
Mohagheghian, Shahrouz; Elbing, Brian
2017-11-01
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 <5%. The 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.
Vibrational dynamics of hydration water in amylose
Cavatorta, F; Albanese, G; Angelini, N
2002-01-01
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.)
DYNAMIC MODELLING OF VIBRATIONS ASSISTED DRILLING
Directory of Open Access Journals (Sweden)
Mathieu LADONNE
2015-05-01
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.
Vibrational mechanics nonlinear dynamic effects, general approach, applications
Blekhman, Iliya I
2000-01-01
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
Role of theoretical dynamics in vibration diagnostics of pipe systems
International Nuclear Information System (INIS)
Rejent, B.
1992-01-01
The importance of vibration diagnostics of pipe systems and the relevance of theoretical dynamics are shown using examples. The problems are discussed of vibration diagnostics of the primary circuit of a nuclear power plant with viscous seismic dampers installed. (M.D.) 7 figs., 5 refs
Some problems of control of dynamical conditions of technological vibrating machines
Kuznetsov, N. K.; Lapshin, V. L.; Eliseev, A. V.
2017-10-01
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.
Structural and vibrational studies of clean and chemisorbed metal surfaces
International Nuclear Information System (INIS)
Jiang, Qing-Tang.
1992-01-01
Using Medium Energy Ion Scattering, we have studied the structural and vibrational properties of a number of clean and chemisorbed metal surfaces. The work presented in this thesis is mainly of a fundamental nature. However, it is believed that an atomistic understanding of the forces that affect surface structural and vibrational properties can have a beneficial impact on a large number of areas of applied nature. We find that the surface structure of Cu(001) follows the common trend for metal surfaces, where a small oscillatory relaxation exists beginning with a slight contraction in the top layer. In addition, the surface vibrational amplitude is enhanced (as s usually the case) by ∼80%. A detailed analysis of our data shows an unexpected anisotropy of the vibrational amplitude, such that the out-of-plane vibrational amplitude is 30% smaller than the in-plane vibrational amplitude. The unexpected results may imply a large tensile stress on Cu(001). Upon adsorption of 1/4 of a monolayer of S, a p(2 x 2)-S/Cu(001) surface is created. This submonolayer amount of S atoms makes the surface bulk-like, in which the anisotropy of the surface vibrations is removed and the first interlayer contraction is lifted. By comparing our model to earlier contradictory results on this controversial system. We find excellent agreement with a recent LEED study. The presence of 0.1 monolayer of Ca atoms on the Au(113) surface induces a drastic atomic rearrangements, in which half of the top layer Au atoms are missing and a (1 x 2) symmetry results. In addition, the first interlayer spacing of Au(113) is significantly reduced. Our results are discussed in terms of the energy balance between competing surface electronic charge densities
Structural dynamics and vibration 1995. PD-Volume 70
International Nuclear Information System (INIS)
Ovunc, B.A.; Esat, I.I.; Sabir, A.B.; Karadag, V.
1995-01-01
The themes of this symposium focused on: dynamic responses to temperature cycles and wind excitation; the influence of the hydraulic feedback on stability; structural reliability; vibratory stress relief; fault detection by signal processing; dynamic contact in mechanisms; vibration of thick flexible mechanisms; higher order mechanisms in flexible mechanisms; natural circular frequencies by finite element method; elastic buckling, stability, and vibration of linear and nonlinear structures; buckling of stiffened plates and rings; mixed variable optimization; vibration optimization; and optimization in a constrained space. Separate abstracts were prepared for 20 papers in this book
Laser method of acoustical emission control from vibrating surfaces
Motyka, Zbigniew
2013-01-01
For limitation of the noise in environment, the necessity occurs of determining and location of sources of sounds emitted from surfaces of many machines and devices, assuring in effect the possibility of suitable constructional changes implementation, targeted at decreasing of their nuisance. In the paper, the results of tests and calculations are presented for plane surface sources emitting acoustic waves. The tests were realized with the use of scanning laser vibrometer which enabled remote registration and the spectral analysis of the surfaces vibrations. The known hybrid digital method developed for determination of sound wave emission from such surfaces divided into small finite elements was slightly modified by distinguishing the phase correlations between such vibrating elements. The final method being developed may find use in wide range of applications for different forms of vibrations of plane surfaces.
Computational Fluid Dynamic Analysis of a Vibrating Turbine Blade
Directory of Open Access Journals (Sweden)
Osama N. Alshroof
2012-01-01
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.
Universality in the dynamical properties of seismic vibrations
Chatterjee, Soumya; Barat, P.; Mukherjee, Indranil
2018-02-01
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.
Laser-induced vibrational dynamics of ozone in solid argon
DEFF Research Database (Denmark)
Hansen, Flemming Yssing; Amstrup, B.; Henriksen, Niels Engholm
1997-01-01
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...
Moving contact lines on vibrating surfaces
Solomenko, Zlatko; Spelt, Peter; Scott, Julian
2017-11-01
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.
The Role of Lattice Vibrations in Adatom Diffusion at Metal Stepped Surfaces
International Nuclear Information System (INIS)
Durakanoglu, S.
2004-01-01
Diffusion of a single atom on metal surfaces remains a subject of continuing interest in the surface science community because of the important role it plays in several technologically important phenomena such as thin-film and eptaxial growth, catalysis and chemical reactions. Except for a few studies, most of theoretical works, ranging from molecular dynamic simulations to first principle electronic structure calculations, are devoted to determination of the characteristics of the diffusion processes and the energy barriers, neglecting the contribution of lattice vibrations in adatom diffusion. However, in a series of theoretical works on self-diffusion on the flat surfaces of Cu(100), Ag(100) and Ni(100), Ulrike et al.[1-3], showed that the vibrational contributions are important and should be included in any complete description of the temperature dependence of the diffusion coefficient. In this work, it is our aim to examine the role of lattice vibrations in adatom diffusion at stepped surfaces of Cu(100) and Ni(100) within the framework of transition state theory. Ehrlich-Shwoebel energy barriers for an adatom diffusing over a step-edge are calculated through the inclusion of vibrational internal energy. Local vibrational density of states, main ingredient to the vibrational thermodynamic functions, are calculated in the harmonic approximation, using real space Green's function method with the force constants derived from interaction potentials based on the embedded atom method. We emphasize the sensitivity of the local vibrational density of states to the local atomic environment. We, furthermore, discuss the contribution of thermodynamic functions calculated from local vibrational density of states to the prefactors in diffusion coefficient
Dynamic tire pressure sensor for measuring ground vibration.
Wang, Qi; McDaniel, James Gregory; Wang, Ming L
2012-11-07
This work presents a convenient and non-contact acoustic sensing approach for measuring ground vibration. This approach, which uses an instantaneous dynamic tire pressure sensor (DTPS), possesses the capability to replace the accelerometer or directional microphone currently being used for inspecting pavement conditions. By measuring dynamic pressure changes inside the tire, ground vibration can be amplified and isolated from environmental noise. In this work, verifications of the DTPS concept of sensing inside the tire have been carried out. In addition, comparisons between a DTPS, ground-mounted accelerometer, and directional microphone are made. A data analysis algorithm has been developed and optimized to reconstruct ground acceleration from DTPS data. Numerical and experimental studies of this DTPS reveal a strong potential for measuring ground vibration caused by a moving vehicle. A calibration of transfer function between dynamic tire pressure change and ground acceleration may be needed for different tire system or for more accurate application.
Vibrations of alkali metal overlayers on metal surfaces
International Nuclear Information System (INIS)
Rusina, G G; Eremeev, S V; Borisova, S D; Echenique, P M; Chulkov, E V; Benedek, G
2008-01-01
We review the current progress in the understanding of vibrations of alkalis adsorbed on metal surfaces. The analysis of alkali vibrations was made on the basis of available theoretical and experimental results. We also include in this discussion our recent calculations of vibrations in K/Pt(111) and Li(Na)/Cu(001) systems. The dependence of alkali adlayer localized modes on atomic mass, adsorption position and coverage as well as the dependence of vertical vibration frequency on the substrate orientation is discussed. The square root of atomic mass dependence of the vertical vibration energy has been confirmed by using computational data for alkalis on the Al(111) and Cu(001) substrates. We have confirmed that in a wide range of submonolayer coverages the stretch mode energy remains nearly constant while the energy of in-plane polarized modes increases with the increase of alkali coverage. It was shown that the spectrum of both stretch and in-plane vibrations can be very sensitive to the adsorption position of alkali atoms and substrate orientation
Nonlinear free vibration of piezoelectric nanobeams incorporating surface effects
International Nuclear Information System (INIS)
Hosseini-Hashemi, Shahrokh; Nahas, Iman; Fakher, Mahmood; Nazemnezhad, Reza
2014-01-01
In this study, the nonlinear free vibration of piezoelectric nanobeams incorporating surface effects (surface elasticity, surface tension, and surface density) is studied. The governing equation of the piezoelectric nanobeam is derived within the framework of Euler–Bernoulli beam theory with the von Kármán geometric nonlinearity. In order to satisfy the balance conditions between the nanobeam bulk and its surfaces, the component of the bulk stress, σ zz , is assumed to vary linearly through the nanobeam thickness. An exact solution is obtained for the natural frequencies of a simply supported piezoelectric nanobeam in terms of the Jacobi elliptic functions using the free vibration mode shape of the corresponding linear problem. Then, the influences of the surface effects and the piezoelectric field on the nonlinear free vibration of nanobeams made of aluminum and silicon with positive and negative surface elasticity, respectively, have been studied for various properties of the piezoelectric field, various nanobeam sizes and amplitude ratios. It is observed that if the Young’s modulus of a nanobeam is lower, the effect of the piezoelectric field on the frequency ratios (FRs) of the nanobeam will be greater. In addition, it is seen that by increasing the nanobeam length so that the nanobeam cross section is set to be constant, the surface effects and the piezoelectric field with negative voltage values increases the FRs, whereas it is the other way around when the nanobeam cross section is assumed to be dependent on the length of the nanobeam. (paper)
Reaction dynamics of molecular hydrogen on silicon surfaces
DEFF Research Database (Denmark)
Bratu, P.; Brenig, W.; Gross, A.
1996-01-01
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...... between the two surfaces. These results indicate that tunneling, molecular vibrations, and the structural details of the surface play only a minor role for the adsorption dynamics. Instead, they appear to be governed by the localized H-Si bonding and Si-Si lattice vibrations. Theoretically, an effective......Experimental and theoretical results on the dynamics of dissociative adsorption and recombinative desorption of hydrogen on silicon are presented. Using optical second-harmonic generation, extremely small sticking probabilities in the range 10(-9)-10(-5) could be measured for H-2 and D-2 on Si(111...
Vibrations of bioionic liquids by ab initio molecular dynamics and vibrational spectroscopy.
Tanzi, Luana; Benassi, Paola; Nardone, Michele; Ramondo, Fabio
2014-12-26
Density functional theory and vibrational spectroscopy are used to investigate a class of bioionic liquids consisting of a choline cation and carboxylate anions. Through quantum mechanical studies of motionless ion pairs and molecular dynamics of small portions of the liquid, we have characterized important structural features of the ionic liquid. Hydrogen bonding produces stable ion pairs in the liquid and induces vibrational features of the carboxylate groups comparable with experimental results. Infrared and Raman spectra of liquids have been measured, and main bands have been assigned on the basis of theoretical spectra.
Dynamic stiffness of suction caissons - vertical vibrations
Energy Technology Data Exchange (ETDEWEB)
Ibsen, Lars Bo; Liingaard, M.; Andersen, Lars
2006-12-15
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)
International Nuclear Information System (INIS)
Opdahl, Aric; Koffas, Telly S; Amitay-Sadovsky, Ella; Kim, Joonyeong; Somorjai, Gabor A
2004-01-01
Sum frequency generation (SFG) vibrational spectroscopy and atomic force microscopy (AFM) have been used to study polymer surface structure and surface mechanical behaviour, specifically to study the relationships between the surface properties of polymers and their bulk compositions and the environment to which the polymer is exposed. The combination of SFG surface vibrational spectroscopy and AFM has been used to study surface segregation behaviour of polyolefin blends at the polymer/air and polymer/solid interfaces. SFG surface vibrational spectroscopy and AFM experiments have also been performed to characterize the properties of polymer/liquid and polymer/polymer interfaces, focusing on hydrogel materials. A method was developed to study the surface properties of hydrogel contact lens materials at various hydration conditions. Finally, the effect of mechanical stretching on the surface composition and surface mechanical behaviour of phase-separated polyurethanes, used in biomedical implant devices, has been studied by both SFG surface vibrational spectroscopy and AFM. (topical review)
Surface Acoustic Wave Vibration Sensors for Measuring Aircraft Flutter
Wilson, William C.; Moore, Jason P.; Juarez, Peter D.
2016-01-01
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.
Peters, William K.; Tiwari, Vivek; Jonas, David M.
2017-11-01
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
Hosseinian, A.; Meghdadi Isfahani, A. H.
2018-04-01
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.
Autonomous target recognition using remotely sensed surface vibration measurements
Geurts, James; Ruck, Dennis W.; Rogers, Steven K.; Oxley, Mark E.; Barr, Dallas N.
1993-09-01
The remotely measured surface vibration signatures of tactical military ground vehicles are investigated for use in target classification and identification friend or foe (IFF) systems. The use of remote surface vibration sensing by a laser radar reduces the effects of partial occlusion, concealment, and camouflage experienced by automatic target recognition systems using traditional imagery in a tactical battlefield environment. Linear Predictive Coding (LPC) efficiently represents the vibration signatures and nearest neighbor classifiers exploit the LPC feature set using a variety of distortion metrics. Nearest neighbor classifiers achieve an 88 percent classification rate in an eight class problem, representing a classification performance increase of thirty percent from previous efforts. A novel confidence figure of merit is implemented to attain a 100 percent classification rate with less than 60 percent rejection. The high classification rates are achieved on a target set which would pose significant problems to traditional image-based recognition systems. The targets are presented to the sensor in a variety of aspects and engine speeds at a range of 1 kilometer. The classification rates achieved demonstrate the benefits of using remote vibration measurement in a ground IFF system. The signature modeling and classification system can also be used to identify rotary and fixed-wing targets.
Advances in molecular vibrations and collision dynamics molecular clusters
Bacic, Zatko
1998-01-01
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...
Dynamic stiffness of horizontally vibrating suction caissons
DEFF Research Database (Denmark)
Latini, Chiara; Zania, Varvara; Cisternino, Michele
2016-01-01
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...... into consideration requires the prior estimation of the dynamic impedances of the foundation. Even though numerous studies exist for piles, only limited number of publications can be found for suction caissons subjected to dynamic loads. Therefore, the purpose of this study is to examine the dynamic response...... 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...
DYNAMICS OF VIBRATION FEEDERS WITH A NONLINEAR ELASTIC CHARACTERISTIC
Directory of Open Access Journals (Sweden)
V. I. Dyrda
2017-04-01
Full Text Available Purpose. Subject to the smooth and efficient operation of each production line, is the use of vehicles transporting high specification. It worked well in practice for transporting construction machines, which are used during the vibration. The use of vibration machines requires optimization of their operation modes. In the form of elastic link in them are increasingly using rubber-metallic elements, which are characterized by nonlinear damping properties. So it is necessary to search for new, more modern, methods of calculation of dynamic characteristics of the vibration machines on the properties of rubber as a cushioning material. Methodology. The dynamics of vibration machine that is as elastic rubber block units and buffer shock absorbers limiting the amplitude of the vibrations of the working body. The method of determining amplitude-frequency characteristics of the vibrating feeder is based on the principle of Voltaire, who in the calculations of the damping properties of the dampers will allow for elastic-hereditary properties of rubber. When adjusting the basic dynamic stiffness of the elastic ties and vibratory buffers, using the principle of heredity rubber properties, determine the dependence of the amplitude of the working body of the machine vibrations. This method is called integro-operator using the fractional-exponential kernels of relaxation. Findings. Using the derived formula for determining the amplitude of the resonance curve is constructed one-mass nonlinear system. It is established that the use of the proposed method of calculation will provide a sufficiently complete description of the damping parameters of rubber-metallic elements and at the same time be an effective means of calculating the amplitude-frequency characteristics of nonlinear vibration systems. Originality. The authors improved method of determining damping characteristics of rubber-metallic elements and the amplitude-frequency characteristics of nonlinear
Directory of Open Access Journals (Sweden)
Khomenko Andrei P.
2018-01-01
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.
Sensitivity of molecular vibrational dynamics to energy exchange rate constants
International Nuclear Information System (INIS)
Billing, G D; Coletti, C; Kurnosov, A K; Napartovich, A P
2003-01-01
The sensitivity of molecular vibrational population dynamics, governing the CO laser operated in fundamental and overtone transitions, to vibration-to-vibration rate constants is investigated. With this aim, three rate constant sets have been used, differing in their completeness (i.e. accounting for single-quantum exchange only, or for multi-quantum exchange with a limited number of rate constants obtained by semiclassical calculations, and, finally, with an exhaustive set of rate constants including asymmetric exchange processes, as well) and in the employed interaction potential. The most complete set among these three is introduced in this paper. An existing earlier kinetic model was updated to include the latter new data. Comparison of data produced by kinetic modelling with the above mentioned sets of rate constants shows that the vibrational distribution function, and, in particular, the CO overtone laser characteristics, are very sensitive to the choice of the model. The most complete model predicts slower evolution of the vibrational distribution, in qualitative agreement with experiments
Linearised collective Schroedinger equation for nuclear quadrupole surface vibrations
International Nuclear Information System (INIS)
Greiner, M.; Heumann, D.; Scheid, W.
1990-11-01
The linearisation of the Schroedinger equation for nuclear quadrupole surface vibrations yields a new spin degree of freedom, which is called collective spin and has a value of 3/2. With the introduction of collective spin dependent potentials, this linearised Schroedinger equation is then used for the description of low energy spectra and electromagnetic transition probabilities of some even-odd Xe, Ir and Au nuclei which have a spin 3/2 in their groundstate. (orig.)
Vibrational energy on surfaces: Ultrafast flash-thermal conductance of molecular monolayers
Dlott, Dana
2008-03-01
Vibrational energy flow through molecules remains a perennial problem in chemical physics. Usually vibrational energy dynamics are viewed through the lens of time-dependent level populations. This is natural because lasers naturally pump and probe vibrational transitions, but it is also useful to think of vibrational energy as being conducted from one location in a molecule to another. We have developed a new technique where energy is driven into a specific part of molecules adsorbed on a metal surface, and ultrafast nonlinear coherent vibrational spectroscopy is used to watch the energy arrive at another part. This technique is the analog of a flash thermal conductance apparatus, except it probes energy flow with angstrom spatial and femtosecond temporal resolution. Specific examples to be presented include energy flow along alkane chains, and energy flow into substituted benzenes. Ref: Z. Wang, J. A. Carter, A. Lagutchev, Y. K. Koh, N.-H. Seong, D. G. Cahill, and D. D. Dlott, Ultrafast flash thermal conductance of molecular chains, Science 317, 787-790 (2007). This material is based upon work supported by the National Science Foundation under award DMR 0504038 and the Air Force Office of Scientific Research under award FA9550-06-1-0235.
Vibrational and orientational dynamics of water in aqueous hydroxide solutions.
Hunger, Johannes; Liu, Liyuan; Tielrooij, Klaas-Jan; Bonn, Mischa; Bakker, Huib
2011-09-28
We report the vibrational and orientational dynamics of water molecules in isotopically diluted NaOH and NaOD solutions using polarization-resolved femtosecond vibrational spectroscopy and terahertz time-domain dielectric relaxation measurements. We observe a speed-up of the vibrational relaxation of the O-D stretching vibration of HDO molecules outside the first hydration shell of OH(-) from 1.7 ± 0.2 ps for neat water to 1.0 ± 0.2 ps for a solution of 5 M NaOH in HDO:H(2)O. For the O-H vibration of HDO molecules outside the first hydration shell of OD(-), we observe a similar speed-up from 750 ± 50 fs to 600 ± 50 fs for a solution of 6 M NaOD in HDO:D(2)O. The acceleration of the decay is assigned to fluctuations in the energy levels of the HDO molecules due to charge transfer events and charge fluctuations. The reorientation dynamics of water molecules outside the first hydration shell are observed to show the same time constant of 2.5 ± 0.2 ps as in bulk liquid water, indicating that there is no long range effect of the hydroxide ion on the hydrogen-bond structure of liquid water. The terahertz dielectric relaxation experiments show that the transfer of the hydroxide ion through liquid water involves the simultaneous motion of ~7 surrounding water molecules, considerably less than previously reported for the proton. © 2011 American Institute of Physics
Monitoring Bridge Dynamic Deformation in Vibration by Digital Photography
Yu, Chengxin; Zhang, Guojian; Liu, Xiaodong; Fan, Li; Hai, Hua
2018-01-01
This study adopts digital photography to monitor bridge dynamic deformation in vibration. Digital photography in this study is based on PST-TBPM (photographing scale transformation-time baseline parallax method). Firstly, we monitor the bridge in static as a zero image. Then, we continuously monitor the bridge in vibration as the successive images. Based on the reference points on each image, PST-TBPM is used to calculate the images to obtain the dynamic deformation values of these deformation points. Results show that the average measurement accuracies are 0.685 pixels (0.51mm) and 0.635 pixels (0.47mm) in X and Z direction, respectively. The maximal deformations in X and Z direction of the bridge are 4.53 pixels and 5.21 pixels, respectively. PST-TBPM is valid in solving the problem that the photographing direction is not perpendicular to the bridge. Digital photography in this study can be used to assess bridge health through monitoring the dynamic deformation of a bridge in vibration. The deformation trend curves also can warn the possible dangers over time.
Dynamic Characteristics of Buildings from Signal Processing of Ambient Vibration
Dobre, Daniela; Sorin Dragomir, Claudiu
2017-10-01
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.
Surface vibrational modes in disk-shaped resonators.
Dmitriev, A V; Gritsenko, D S; Mitrofanov, V P
2014-03-01
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.
Prediction of dynamic loads and induced vibrations in stall
Energy Technology Data Exchange (ETDEWEB)
Thirstrup Petersen, J.; Aagaard Madsen, H. [Risoe National Lab. (Denmark); Bjoerck, A. [Aeronautical Research Inst. of Sweden (Sweden); Enevoldsen, P. [Bonus Energy A/S (Denmark); Oeye, S. [The Technical Univ. of Denmark (Denmark); Ganander, H. [Teknikgruppen AB (Sweden); Winkelaar, D. [Netherlands Energy Research Foundation (Netherlands)
1998-05-01
Results from research in an EC Joule-III project and from national projects are presented. The objectives are improvement of design methods for stall regulated wind turbines with emphasis on stall induced vibrations and dynamic stall. The primary concern is limitation of the edgewise vibrations in the fundamental blade natural mode shape, which have caused trouble on modern wind turbines of approximate size 500 kW nominal power and 40 m rotor diameter. A theoretical study of quasi-steady aerodynamics confirms that the vibrations are driven basically by energy supplied from the aerodynamic forces during stalled operation. This energy exchange is equivalent to negative aerodynamic damping. The theoretical approach identifies the main parameters controlling the phenomenon. These parameters describe the steady and the dynamic airfoil characteristics, the overall aerodynamic layout of the blade, e.g. chord length and twist, the structural properties of the blade, e.g. structural damping and properties controlling the resulting vibration direction. Furthermore, full aeroelastic calculations and comparison with measurements show that the properties of the supporting structure, i.e. the main shaft, the nacelle and the tower, are important, as the global vibration of the rotor on its support may exchange energy with the blade vibration, when the blade natural frequency is close to one of the frequencies of the coupled rotor tilt-yaw mode shapes, usually denoted the global rotor whirl frequencies. It is confirmed that the influence of changing the primary design parameters can be determined by use of qualified aeroelastic calculations. Presented design guidelines therefore build on both the simple quasi-steady models, which can be used for the preliminary choice of the design variables mentioned above, and on full aeroelastic calculations. The aeroelastic calculations refine the design basis and should be used for choosing the final design variables and for final
Substrate Vibrations as Promoters of Chemical Reactivity on Metal Surfaces.
Campbell, Victoria L; Chen, Nan; Guo, Han; Jackson, Bret; Utz, Arthur L
2015-12-17
Studies exploring how vibrational energy (Evib) promotes chemical reactivity most often focus on molecular reagents, leaving the role of substrate atom motion in heterogeneous interfacial chemistry underexplored. This combined theoretical and experimental study of methane dissociation on Ni(111) shows that lattice atom motion modulates the reaction barrier height during each surface atom's vibrational period, which leads to a strong variation in the reaction probability (S0) with surface temperature (Tsurf). State-resolved beam-surface scattering studies at Tsurf = 90 K show a sharp threshold in S0 at translational energy (Etrans) = 42 kJ/mol. When Etrans decreases from 42 kJ/mol to 34 kJ/mol, S0 decreases 1000-fold at Tsurf = 90 K, but only 2-fold at Tsurf = 475 K. Results highlight the mechanism for this effect, provide benchmarks for DFT calculations, and suggest the potential importance of surface atom induced barrier height modulation in heterogeneously catalyzed reactions, particularly on structurally labile nanoscale particles and defect sites.
Application for vibration monitoring of aspheric surface machining based on wireless sensor networks
Han, Chun Guang; Guo, Yin Biao; Jiang, Chen
2010-05-01
Any kinds of tiny vibration of machine tool parts will have a great influence on surface quality of the workpiece at ultra-precise machining process of aspheric surface. At present the major way for decreasing influence of vibration is machining compensation technology. Therefore it is important for machining compensation control to acquire and transmit these vibration signals effectively. This paper presents a vibration monitoring system of aspheric surface machining machine tool based on wireless sensor networks (WSN). Some key issues of wireless sensor networks for vibration monitoring system of aspheric surface machining are discussed. The reliability of data transmission, network communication protocol and synchronization mechanism of wireless sensor networks are studied for the vibration monitoring system. The proposed system achieves multi-sensors vibration monitoring involving the grinding wheel, the workpiece and the workbench spindle. The wireless transmission of vibration signals is achieved by the combination with vibration sensor nodes and wireless network. In this paper, these vibration sensor nodes are developed. An experimental platform is structured which employs wireless sensor networks to the vibration monitoring system in order to test acquisition and wireless transmission of vibration signal. The test results show that the proposed system can achieve vibration data transmission effectively and reliability and meet the monitoring requirements of aspheric surface machining machine tool.
Observation of the adsorption and desorption of vibrationally excited molecules on a metal surface
Shirhatti, Pranav R.; Rahinov, Igor; Golibrzuch, Kai; Werdecker, Jörn; Geweke, Jan; Altschäffel, Jan; Kumar, Sumit; Auerbach, Daniel J.; Bartels, Christof; Wodtke, Alec M.
2018-06-01
The most common mechanism of catalytic surface chemistry is that of Langmuir and Hinshelwood (LH). In the LH mechanism, reactants adsorb, become thermalized with the surface, and subsequently react. The measured vibrational (relaxation) lifetimes of molecules adsorbed at metal surfaces are in the range of a few picoseconds. As a consequence, vibrational promotion of LH chemistry is rarely observed, with the exception of LH reactions occurring via a molecular physisorbed intermediate. Here, we directly detect adsorption and subsequent desorption of vibrationally excited CO molecules from a Au(111) surface. Our results show that CO (v = 1) survives on a Au(111) surface for 1 × 10-10 s. Such long vibrational lifetimes for adsorbates on metal surfaces are unexpected and pose an interesting challenge to the current understanding of vibrational energy dissipation on metal surfaces. They also suggest that vibrational promotion of surface chemistry might be more common than is generally believed.
Magnetic suspension motorized spindle-cutting system dynamics analysis and vibration control review
Directory of Open Access Journals (Sweden)
Xiaoli QIAO
2016-10-01
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.
Energy Technology Data Exchange (ETDEWEB)
Saalfrank, Peter [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam (Germany); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Juaristi, J. I. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain); Alducin, M.; Muiño, R. Díez [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Blanco-Rey, M. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain)
2014-12-21
Using density functional theory and Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF), we study the adsorption and dissipative vibrational dynamics of hydrogen atoms chemisorbed on free-standing lead films of increasing thickness. Lead films are known for their oscillatory behaviour of certain properties with increasing thickness, e.g., energy and electron spillout change in discontinuous manner, due to quantum size effects [G. Materzanini, P. Saalfrank, and P. J. D. Lindan, Phys. Rev. B 63, 235405 (2001)]. Here, we demonstrate that oscillatory features arise also for hydrogen when chemisorbed on lead films. Besides stationary properties of the adsorbate, we concentrate on finite vibrational lifetimes of H-surface vibrations. As shown by AIMDEF, the damping via vibration-electron hole pair coupling dominates clearly over the vibration-phonon channel, in particular for high-frequency modes. Vibrational relaxation times are a characteristic function of layer thickness due to the oscillating behaviour of the embedding surface electronic density. Implications derived from AIMDEF for frictional many-atom dynamics, and physisorbed species will also be given.
Directory of Open Access Journals (Sweden)
Xu Liu
2015-01-01
Full Text Available Unsteady aerodynamic system modeling is widely used to solve the dynamic stability problems encountering aircraft design. In this paper, single degree-of-freedom (SDF vibration model and forced simple harmonic motion (SHM model for dynamic derivative prediction are developed on the basis of modified Etkin model. In the light of the characteristics of SDF time domain solution, the free vibration identification methods for dynamic stability parameters are extended and applied to the time domain numerical simulation of blunted cone calibration model examples. The dynamic stability parameters by numerical identification are no more than 0.15% deviated from those by experimental simulation, confirming the correctness of SDF vibration model. The acceleration derivatives, rotary derivatives, and combination derivatives of Army-Navy Spinner Rocket are numerically identified by using unsteady N-S equation and solving different SHV patterns. Comparison with the experimental result of Army Ballistic Research Laboratories confirmed the correctness of the SHV model and dynamic derivative identification. The calculation result of forced SHM is better than that by the slender body theory of engineering approximation. SDF vibration model and SHM model for dynamic stability parameters provide a solution to the dynamic stability problem encountering aircraft design.
Dynamical speckles in watery surfaces
International Nuclear Information System (INIS)
Llovera-Gonzalez, J.J.; Moreno-Yeras, A.; Garcia-Diaz, M.; Alvarez-Salgado, Y.
2009-01-01
Recovery of watery surfaces with monolayer of surfactant substances is of interest in diverse technological applications. The format ion and study of molecular monolayer deposited in these surfaces require the application of measurements techniques that allow evaluating the recovery grade locally without modifying practically the studied surface. In this paper the preliminary results obtained by the authors it plows exposed applying the technique of dynamic speckle interferometry in watery surfaces and their consideration like to possible resource to measure the grade of local recovery of these surfaces on the it bases that the speckles pattern dog reveal the dynamics of evaporation that takes place in the same ones. (Author)
Nonlinear dynamics and control of a vibrating rectangular plate
Shebalin, J. V.
1983-01-01
The von Karman equations of nonlinear elasticity are solved for the case of a vibrating rectangular plate by meams of a Fourier spectral transform method. The amplification of a particular Fourier mode by nonlinear transfer of energy is demonstrated for this conservative system. The multi-mode system is reduced to a minimal (two mode) system, retaining the qualitative features of the multi-mode system. The effect of a modal control law on the dynamics of this minimal nonlinear elastic system is examined.
Vibrational dynamics and band structure of methyl-terminated Ge(111)
International Nuclear Information System (INIS)
th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Hund, Zachary M.; th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Nihill, Kevin J.; th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Sibener, S. J.; Campi, Davide; Bernasconi, M.; Wong, Keith T.; Lewis, Nathan S.; Benedek, G.
2015-01-01
A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD 3 -Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH 3 -Ge(111) and CH 3 -Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers
Vibrational dynamics and band structure of methyl-terminated Ge(111)
Energy Technology Data Exchange (ETDEWEB)
Hund, Zachary M.; Nihill, Kevin J.; Sibener, S. J., E-mail: s-sibener@uchicago.edu [The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57" t" h Street, Chicago, Illinois 60637 (United States); Campi, Davide; Bernasconi, M. [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via Cozzi 53, 20125 Milano (Italy); Wong, Keith T.; Lewis, Nathan S. [Division of Chemistry and Chemical Engineering, Beckman Institute and Kavli Nanoscience Institute, California Institute of Technology, 210 Noyes Laboratory, 127-72, Pasadena, California 91125 (United States); Benedek, G. [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via Cozzi 53, 20125 Milano (Italy); Donostia International Physics Center (DIPC), Universidad del País Vasco (EHU), 20018 Donostia/San Sebastian (Spain)
2015-09-28
A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD{sub 3}-Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH{sub 3}-Ge(111) and CH{sub 3}-Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers.
Vibrational effects on surface energies and band gaps in hexagonal and cubic ice
International Nuclear Information System (INIS)
Engel, Edgar A.; Needs, Richard J.; Monserrat, Bartomeu
2016-01-01
Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range from −1.2 eV for the cubic ice basal surface up to −1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.
On the mechanical vibrator-earth contact geometry and its dynamics
Noorlandt, R.P.; Drijkoningen, G.G.
2016-01-01
The geometry of the contact between a vibrator and the earth underneath influences the dynamics of the vibrator. Although a vibrator might appear to be well-coupled with the earth on a macroscale, perfect coupling certainly does not occur on the microscale. With the aid of contact mechanical
Energy Technology Data Exchange (ETDEWEB)
Moellenbeck, Simone
2011-04-11
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
Flow vibrations and dynamic instability of heat exchanger tube bundles
International Nuclear Information System (INIS)
Granger, S.; Langre, E. de
1995-01-01
This paper presents a review of external-flow-induced vibration of heat exchanger tube bundles. Attention is focused on a dynamic instability, known as ''fluidelastic instability'', which can develop when flow is transverse to the tube axis. The main physical models proposed in the literature are successively reviewed in a critical way. As a consequence, some concepts are clarified, some a priori plausible misinterpretations are rejected and finally, certain basic mechanisms, induced by the flow-structure interaction and responsible for the ultimate onset of fluidelastic instability, are elucidated. Design tools and methods for predictive analysis of industrial cases are then presented. The usual design tool is the ''stability map'', i.e. an empirical correlation which must be interpreted in a conservative way. Of course, when using this approach, the designer must also consider reasonable safety margins. In the area of predictive analysis, the ''unsteady semi-analytical models'' seem to be a promising and efficient methodology. A modern implementation of these ideas mix an original experimental approach for taking fluid dynamic forces into account, together with non-classical numerical methods of mechanical vibration. (authors). 20 refs., 9 figs
Dynamical triangulated fermionic surfaces
International Nuclear Information System (INIS)
Ambjoern, J.; Varsted, S.
1990-12-01
We perform Monte Carlo simulations of randomly triangulated random surfaces which have fermionic world-sheet scalars θ i associated with each vertex i in addition to the usual bosonic world-sheet scalar χ i μ . The fermionic degrees of freedom force the internal metrics of the string to be less singular than the internal metric of the pure bosonic string. (orig.)
Mitigating ground vibration by periodic inclusions and surface structures
DEFF Research Database (Denmark)
Andersen, Lars Vabbersgaard; Bucinskas, Paulius; Persson, Peter
2016-01-01
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...
The impact of accelerometer mounting methods on the level of vibrations recorded at ground surface
Directory of Open Access Journals (Sweden)
Krzysztof Czech
2014-08-01
Full Text Available The paper presents the results of field research based on the measurements of accelerations recorded at ground surface. The source of the vibration characterized by high repetition rate of pulse parameters was light falling weight deflectometer ZFG-01. Measurements of vibrations have been carried out using top quality high-precision measuring system produced by Brüel&Kiær. Accelerometers were mounted on a sandy soil surface at the measuring points located radially at 5-m and 10-m distances from the source of vibration. The paper analyses the impact that the method of mounting accelerometers on the ground has on the level of the recorded values of accelerations of vibrations. It has been shown that the method of attaching the sensor to the surface of the ground is crucial for the credibility of the performed measurements.[b]Keywords[/b]: geotechnics, surface vibrations, ground, vibration measurement
Nonlinear quantum dynamics in diatomic molecules: Vibration, rotation and spin
International Nuclear Information System (INIS)
Yang, Ciann-Dong; Weng, Hung-Jen
2012-01-01
Highlights: ► This paper reveals the internal nonlinear dynamics embedded in a molecular quantum state. ► Analyze quantum molecular dynamics in a deterministic way, while preserving the consistency with probability interpretation. ► Molecular vibration–rotation interaction and spin–orbital coupling are considered simultaneously. ► Spin is just the remnant angular motion when orbital angular momentum is zero. ► Spin is the “zero dynamics” of nonlinear quantum dynamics. - Abstract: For a given molecular wavefunction Ψ, the probability density function Ψ ∗ Ψ is not the only information that can be extracted from Ψ. We point out in this paper that nonlinear quantum dynamics of a diatomic molecule, completely consistent with the probability prediction of quantum mechanics, does exist and can be derived from the quantum Hamilton equations of motion determined by Ψ. It can be said that the probability density function Ψ ∗ Ψ is an external representation of the quantum state Ψ, while the related Hamilton dynamics is an internal representation of Ψ, which reveals the internal mechanism underlying the externally observed random events. The proposed internal representation of Ψ establishes a bridge between nonlinear dynamics and quantum mechanics, which allows the methods and tools already developed by the former to be applied to the latter. Based on the quantum Hamilton equations of motion derived from Ψ, vibration, rotation and spin motions of a diatomic molecule and the interactions between them can be analyzed simultaneously. The resulting dynamic analysis of molecular motion is compared with the conventional probability analysis and the consistency between them is demonstrated.
International Nuclear Information System (INIS)
Maciag, E.; Kowalski, W.
1997-01-01
Characteristics of vertical components of surface vibration is epicentral zones due to mining tremors in the Upper Silesian Coalfield (USC) are analysed. Both maximum acceleration amplitudes and dominant frequencies of vertical (Z) and horizontal (N-S and E-W) components of vibrations are compared. The role played by the vertical components of vibrations in estimates of hazard for surface structures excited by mining tremors is discussed. 8 refs., 7 figs
Dynamic range of atomically thin vibrating nanomechanical resonators
International Nuclear Information System (INIS)
Wang, Zenghui; Feng, Philip X.-L.
2014-01-01
Atomically thin two-dimensional (2D) crystals offer attractive properties for making resonant nanoelectromechanical systems (NEMS) operating at high frequencies. While the fundamental limits of linear operation in such systems are important, currently there is very little quantitative knowledge of the linear dynamic range (DR) and onset of nonlinearity in these devices, which are different than in conventional 1D NEMS such as nanotubes and nanowires. Here, we present theoretical analysis and quantitative models that can be directly used to predict the DR of vibrating 2D circular drumhead NEMS resonators. We show that DR has a strong dependence ∝10log(E Y 3/2 ρ 3D -1/2 rtε 5/2 ) on device parameters, in which strain ε plays a particularly important role in these 2D systems, dominating over dimensions (radius r, thickness t). This study formulizes the effects from device physical parameters upon DR and sheds light on device design rules toward achieving high DR in 2D NEMS vibrating at radio and microwave frequencies
Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy
International Nuclear Information System (INIS)
Mandal, Aritra; Tokmakoff, Andrei
2015-01-01
We employed ultrafast transient absorption and broadband 2DIR spectroscopy to study the vibrational dynamics of aqueous hydroxide solutions by exciting the O–H stretch vibrations of the strongly hydrogen-bonded hydroxide solvation shell water and probing the continuum absorption of the solvated ion between 1500 and 3800 cm −1 . We observe rapid vibrational relaxation processes on 150–250 fs time scales across the entire probed spectral region as well as slower vibrational dynamics on 1–2 ps time scales. Furthermore, the O–H stretch excitation loses its frequency memory in 180 fs, and vibrational energy exchange between bulk-like water vibrations and hydroxide-associated water vibrations occurs in ∼200 fs. The fast dynamics in this system originate in strong nonlinear coupling between intra- and intermolecular vibrations and are explained in terms of non-adiabatic vibrational relaxation. These measurements indicate that the vibrational dynamics of the aqueous hydroxide complex are faster than the time scales reported for long-range transport of protons in aqueous hydroxide solutions
Directory of Open Access Journals (Sweden)
Bo Zhu
2016-03-01
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.
Energy Technology Data Exchange (ETDEWEB)
Zhu, Bo; Zhao, Hongwei, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com; Zhao, Dan; Zhang, Peng; Yang, Yihan; Han, Lei [School of Mechanical Science and Engineering, Jilin University, 5988 Renmin Street, Changchun, Jilin 130025 (China); Kui, Hailin, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com [School of Transportation, Jilin University, 5988 Renmin Street, Changchun, Jilin 130025 (China)
2016-03-15
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.
Parker, Robert G.; Guo, Yi; Eritenel, Tugan; Ericson, Tristan M.
2012-01-01
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.
Benedek, Giorgio; Vattuone, Luca
2008-06-01
The 12th International Conference on Vibrations at Surfaces (VAS 12) took place from 20 26 July 2007 as an event of the International School of Solid State Physics at the Ettore Majorana Foundation and Centre for Scientific Culture, Erice (Italy). The format and special environment of the conference have contributed to its transition from a traditional, medium-size conference into a more effective workshop, with a series of lectures reporting the most recent developments in the field, two poster sessions presenting recent results and even works in progress being discussed. The papers collected in this issue cover the highlights of the conference very thoroughly. Quite a few novel aspects concerning vibrations at surfaces are represented here, for example: new aspects in surface phonon spectroscopy, such as the very recent progress in inelastic x-ray scattering, the first observation of the boson peak in disordered surfaces, progress in the theory of atom scattering inelastic resonances, the action spectroscopy, the study of polycrystalline surfaces with electron energy-loss spectroscopy etc; parallel developments in experimental vibrational studies of adsorbed phases, either inorganic or organic, with those in ab initio theoretical simulations; the theory of enhanced electron--phonon interaction in low dimensions (2D and 1D); the extension from the traditional realm of surface vibrations and spectroscopy to other aspects of surface dynamics, like friction and various nonlinear effects, and to relevant dynamical phenomena occurring at interfaces. Other novelties presented at the conference, but already published in recent issues of the Journal of Physics: Condensed Matter, are also worth mentioning: the spin-echo spectroscopy with 3He allowing for slow-dynamics spectroscopy at very high, unprecedented resolutions (2007 J. Phys.: Cond. Matter 19 300301 and 305010; the first demonstration of dissociative surface trapping of molecules (2007 J. Phys.: Cond. Matter 19
Effect of vibrational excitation on the dynamics of ion-molecule reactions
International Nuclear Information System (INIS)
Anderson, S.L.
1981-11-01
A new experimental technique for the study of vibrational effects on ion-molecule reaction cross sections is described. Vibrational and collision energy dependent cross sections are presented for proton and H atom transfer, charge transfer and collision induced dissociation reactions in various isotopic H 2 + + H 2 systems. Charge and proton transfer cross sections are presented for the reactions of H 2 + and D 2 + with Ar, N 2 , CO, and O 2 . All the reactions are shown to be highly influenced by avoided crossings between the ground and first excited potential energy surfaces. Because of the nature of the crossings, vibrational motion of the systems can cause both adiabatic and non-adiabatic behavior of the system. This makes the vibrational dependences of the various cross sections a very sensitive probe of the dynamics of the collisions particularly, their behavior in the region of the crossings. Evidence is seen for charge transfer between reagents as they approach each other, transition to and in some cases reactions on excited potential energy surfaces, competition between different channels, and strong coupling of proton and charge transfer channels which occurs only for two of the systems studied (H 2 + + Ar, N 2 ). Oscillatory structure is observed in the collision energy dependence of the endoergic H 2 + (v = 0) + Ar charge transfer reaction for the first time, and a simple model which is commonly used for atom-atom charge transfer is used to fit the peaks. Finally a simple model is used to assess the importance of energy resonance and Franck-Condon effects on molecular charge transfer
Theoretical study of sum-frequency vibrational spectroscopy on limonene surface
International Nuclear Information System (INIS)
Zheng, Ren-Hui; Liu, Hao; Jing, Yuan-Yuan; Wang, Bo-Yang; Shi, Qiang; Wei, Wen-Mei
2014-01-01
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
Vibrational Mode-Specific Reaction of Methane on a Nickel Surface
Beck, Rainer D.; Maroni, Plinio; Papageorgopoulos, Dimitrios C.; Dang, Tung T.; Schmid, Mathieu P.; Rizzo, Thomas R.
2003-10-01
The dissociation of methane on a nickel catalyst is a key step in steam reforming of natural gas for hydrogen production. Despite substantial effort in both experiment and theory, there is still no atomic-scale description of this important gas-surface reaction. We report quantum state-resolved studies, using pulsed laser and molecular beam techniques, of vibrationally excited methane reacting on the nickel (100) surface. For doubly deuterated methane (CD2H2), we observed that the reaction probability with two quanta of excitation in one C-H bond was greater (by as much as a factor of 5) than with one quantum in each of two C-H bonds. These results clearly exclude the possibility of statistical models correctly describing the mechanism of this process and attest to the importance of full-dimensional calculations of the reaction dynamics.
Theoretical study of sum-frequency vibrational spectroscopy on limonene surface
Energy Technology Data Exchange (ETDEWEB)
Zheng, Ren-Hui, E-mail: zrh@iccas.ac.cn; 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)
2014-03-14
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.
Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
International Nuclear Information System (INIS)
Deyne, Andy Van Yperen-De; Pauwels, Ewald; Ghysels, An; Waroquier, Michel; Van Speybroeck, Veronique; Hemelsoet, Karen; De Meyer, Thierry; De Clerck, Karen
2014-01-01
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
Vibration of a rotating shaft on hydrodynamic bearings: multi-scales surface effects
International Nuclear Information System (INIS)
Rebufa, Jocelyn
2016-01-01
The hydrodynamic bearing provides good damping properties in rotating machineries. However, the performances of rotor-bearings systems are highly impacted by nonlinear effects that are difficult to analyze. The rotor dynamics prediction requires advanced models for the flow in the bearings. The surface of the bearings seems to have a strong impact on the lubricant flow, acting on the static and dynamic properties of the rotating parts. This study aims to enhance the simulation of the bearings' surface state effect on the motion of the rotating shaft. The flexible shaft interacts with textured hydrodynamic bearings. Multi-scales homogenization is used in a multi-physics algorithm in order to describe the fluid-structure interaction. Different models are used to account for the cavitation phenomenon in the bearings. Nonlinear harmonic methods allow efficient parametric studies of periodic solutions as well as their stability. Moreover, a test rig has been designed to compare predictions to real measurements. Several textured shaft samples modified with femto-seconds LASER surface texturing are tested. In most cases the experimental study showed similar results than the simulation. Enhancements of the vibration behaviors of the rotor-bearing system have been revealed for certain texturing patterns. The self-excited vibration, also known as 'oil whirl' phenomenon, is stabilized on a wide rotating frequency range. However, the simulation tool does not predict well the enhancements that are observed. Vortices in surface texturing patterns have been revealed numerically with Navier-Stokes equation resolution. These results are opposed to the classical lubrication hypothesis. It is also a possible explanation of the enhancements that are experimentally measured with textured bearings. (author) [fr
The Investigations of Friction under Die Surface Vibration in Cold Forging Process
DEFF Research Database (Denmark)
Jinming, Sha
investigation, and the second stage is to design and manufacture a more practical tool system which can be used to forging some industrial components with larger capacity. The high performance and power piezoelectric actuator stack as the vibration source will be used for designing the vibration system in order...... to 50% with vibration being applied in forming process. Furthermore, by using finite element method, a series of the simulations of the cold forging process under die surface excitation have been implemented in order to further understand the influence of vibration on friction, especially the influence...
Vibrational properties of homopolar and heteropolar surfaces and interfaces of the CdTe/HgTe system
International Nuclear Information System (INIS)
Rey Gonzalez, R.; Camacho B, A.; Quiroga, L.
1993-08-01
We present results of calculations for the density of vibrational modes for (001) and (111) homopolar, as well as for (011) heteropolar free surfaces of CdTe and HgTe. A rigid-ion model with a dynamical matrix parametrization including force constants up to second neighbours is used. We report on the existence of highly localized surface resonant modes at the top of the acoustic branch for CdTe and the bottom of the optical branch for HgTe. A different behaviour in the three directions analysed is found. The interface atomic planes show themselves as phonon gapless layers. The contribution of in-plane and out-of-plane vibration is analysed for both the surface and interface cases. (author). 7 refs, 7 figs
DIAGNOSTICS OF WORKPIECE SURFACE CONDITION BASED ON CUTTING TOOL VIBRATIONS DURING MACHINING
Directory of Open Access Journals (Sweden)
Jerzy Józwik
2015-05-01
Full Text Available The paper presents functional relationships between surface geometry parameters, feed and vibrations level in the radial direction of the workpiece. Time characteristics of the acceleration of cutting tool vibration registered during C45 steel and stainless steel machining for separate axes (X, Y, Z were presented as a function of feedrate f. During the tests surface geometric accuracy assessment was performed and 3D surface roughness parameters were determined. The Sz parameter was selected for the analysis, which was then collated with RMS vibration acceleration and feedrate f. The Sz parameter indirectly provides information on peak to valley height and is characterised by high generalising potential i.e. it is highly correlated to other surface and volume parameters of surface roughness. Test results presented in this paper may constitute a valuable source of information considering the influence of vibrations on geometric accuracy of elements for engineers designing technological processes.
Minimization of Surface Roughness and Tool Vibration in CNC Milling Operation
Directory of Open Access Journals (Sweden)
Sukhdev S. Bhogal
2015-01-01
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.
Barroso, Luciana R.; Morgan, James R.
2012-01-01
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…
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: jean.c.tremblay@gmail.com [Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany)
2014-08-21
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
Vibration control of ultrasonic cutting via dynamic absorber
Energy Technology Data Exchange (ETDEWEB)
Amer, Y.A. [Department of Mathematics, Faculty of Science, Zagazig University, Zagazig (Egypt)]. E-mail: yasser31270@yahoo.com
2007-08-15
Ultrasonic machining (USM) is one of the most effective non-conventional techniques. Its application especially to hard-to-machine material (HTM) is growing rapidly. The main operation condition of USM is at resonance where an exciter derives a tuned blade or a tool. In this paper, the coupling of two non-linear oscillators of the main system and absorber representing ultrasonic cutting process are investigated. This leads to a two-degree-of-freedom Duffing's oscillator in which such non-linear effects can be neutralized under certain dynamic conditions. The aim of this work is the control of the system behavior at principal parametric resonance condition where the system damage is probable. An approximate solution is derived up to the second order for the coupled system. A threshold value of linear damping has been obtained, where the system vibration can be reduced dramatically. The stability of the system is investigated applying both phase-plane and frequency response techniques. The effects of the different parameters of the absorber on system behavior are studied numerically. Comparison with the available published work is reported.
International Nuclear Information System (INIS)
Li Yingli; Xu Daolin; Fu Yiming; Zhou Jiaxi
2012-01-01
In this paper, the average method is adopted to analysis dynamic characteristics of nonlinear vibration isolation floating raft system with feedback control. The analytic results show that the purposes of reducing amplitude of oscillation and complicating the motion can be achieved by adjusting properly the system parameters, exciting frequency and control gain. The conclusions can provide some available evidences for the design and improvement of both the passive and active control of the vibration isolation systems. By altering the exciting frequency and control gain, complex motion of the system can be obtained. Numerical simulations show the system exhibits period vibration, double period vibration and quasi-period motion.
Su, Yudan; Han, Hui-Ling; Cai, Qun; Wu, Qiong; Xie, Mingxiu; Chen, Daoyong; Geng, Baisong; Zhang, Yuanbo; Wang, Feng; Shen, Y R; Tian, Chuanshan
2015-10-14
Sum-frequency vibrational spectroscopy was employed to probe polymer contaminants on chemical vapor deposition (CVD) graphene and to study alkane and polyethylene (PE) adsorption on graphite. In comparing the spectra from the two surfaces, it was found that the contaminants on CVD graphene must be long-chain alkane or PE-like molecules. PE adsorption from solution on the honeycomb surface results in a self-assembled ordered monolayer with the C-C skeleton plane perpendicular to the surface and an adsorption free energy of ∼42 kJ/mol for PE(H(CH2CH2)nH) with n ≈ 60. Such large adsorption energy is responsible for the easy contamination of CVD graphene by impurity in the polymer during standard transfer processes. Contamination can be minimized with the use of purified polymers free of PE-like impurities.
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2016-01-01
The structural, dynamic, and vibrational properties during the heat transfer process in Si/Ge superlattices, are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) ar...
Girardeau, Vadim; Goloni, Carolina; Jacquin, Olivier; Hugon, Olivier; Inglebert, Mehdi; Lacot, Eric
2016-12-01
In this article, we study the nonlinear dynamics of a laser subjected to frequency shifted optical reinjection coming back from a vibrating target. More specifically, we study the nonlinear dynamical coupling between the carrier and the vibration signal. The present work shows how the nonlinear amplification of the vibration spectrum is related to the strength of the carrier and how it must be compensated to obtain accurate (i.e., without bias) vibration measurements. The theoretical predictions, confirmed by numerical simulations, are in good agreement with the experimental data. The main motivation of this study is the understanding of the nonlinear response of a laser optical feedback imaging sensor for quantitative phase measurements of small vibrations in the case of strong optical feedback.
Investigation of sandwich material surface created by abrasive water jet (AWJ via vibration emission
Directory of Open Access Journals (Sweden)
P. Hreha
2014-01-01
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.
Dynamical modeling of surface tension
International Nuclear Information System (INIS)
Brackbill, J.U.; Kothe, D.B.
1996-01-01
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 might be made more useful. Specifically, we consider a derivation of the CSF equations from a minimization of surface energy as outlined by Jacqmin. 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 are discussed
1980-09-01
Smallwood and D. L. Gregory, Sandia Laboratories, Albuquerque, NM A NEW METHOD OF IMPROVING SPECTRA SHAPING IN REVERBERANT CHAMBERS...DAMPING M. M. Wallace and C. W. Bert, The University of Oklahoma, Norman , OK CONTRIBUTIONS TO THE DYNAMIC ANALYSIS OF MAGLEV VEHICLES ON ELEVATED GUIDEWAYS...RANDOM VIBRATION EXTRENAL CONTROL STRATEGY D. 0. Smallwood D. L. Gregory Sandia Laboratories Albuquerque, NM This paper discusses the theoretical basis for
Dust Dynamics Near Planetary Surfaces
Colwell, Joshua; Hughes, Anna; Grund, Chris
Observations of a lunar "horizon glow" by several Surveyor spacecraft in the 1960s opened the study of the dynamics of charged dust particles near planetary surfaces. The surfaces of the Moon and other airless planetary bodies in the solar system (asteroids, and other moons) are directly exposed to the solar wind and ionizing solar ultraviolet radiation, resulting in a time-dependent electric surface potential. Because these same objects are also exposed to bombardment by micrometeoroids, the surfaces are usually characterized by a power-law size distribution of dust that extends to sub-micron-sized particles. Individual particles can acquire a charge different from their surroundings leading to electrostatic levitation. Once levitated, particles may simply return to the surface on nearly ballistic trajectories, escape entirely from the moon or asteroid if the initial velocity is large, or in some cases be stably levitated for extended periods of time. All three outcomes have observable consequences. Furthermore, the behavior of charged dust near the surface has practical implications for planned future manned and unmanned activities on the lunar surface. Charged dust particles also act as sensitive probes of the near-surface plasma environment. Recent numerical modeling of dust levitation and transport show that charged micron-sized dust is likely to accumulate in topographic lows such as craters, providing a mechanism for the creation of dust "ponds" observed on the asteroid 433 Eros. Such deposition can occur when particles are supported by the photoelectron sheath above the dayside and drift over shadowed regions of craters where the surface potential is much smaller. Earlier studies of the lunar horizon glow are consistent with those particles being on simple ballistic trajectories following electrostatic launching from the surface. Smaller particles may be accelerated from the lunar surface to high altitudes consistent with observations of high altitude
CHECKING OF TECHNICAL BRIDGES’ STATE BY PASSIVE VIBRATIONAL DYNAMICS METHODS
Directory of Open Access Journals (Sweden)
V. P. Redchenko
2010-03-01
Full Text Available In the article the results of studies of the passive vibration test methods and the possibilities of using them for determining and monitoring of technical condition of bridges are presented.
Directory of Open Access Journals (Sweden)
Muhammad Munawar
2012-01-01
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.
Effects of surface relaxation and reconstruction on the vibration characteristics of nanobeams
International Nuclear Information System (INIS)
Zhang, Wen-Ming; Hu, Kai-Ming; Peng, Zhi-Ke; Meng, Guang; Yang, Bin
2016-01-01
Surface effects on the free vibration characteristics of nanobeams are investigated by a modified continuum model. In this paper, the relationship between the parameters of the modified continuum model of surface effects including surface elasticity, surface density, and residual surface stresses, and the parameters of the atomistic lattice model such as surface relaxation and reconstruction in nanobeams is characterized by an atomistic lattice model. The surface effects are incorporated into nanobeams to develop a modified continuum model depicting the free vibrational behavior of nanobeams. The model is validated with the experimental data of an effective size-dependent Young’s modulus and the previous theoretical results. The results demonstrate that both surface elasticity and surface density vary exponentially with surface layer thickness. Therefore, surface elasticity and density can be affected by surface relaxation and residual surface stresses can be induced by surface reconstruction. The natural frequencies of doubly clamped nanobeams can be affected by the dimensions of the nanobeams, surface layer thickness, and residual surface stress. This work may be helpful for understanding surface effects and their influence on the vibrational behavior of nanobeams. (paper)
Vibrational Surface Electron-Energy-Loss Spectroscopy Probes Confined Surface-Phonon Modes
Directory of Open Access Journals (Sweden)
Hugo Lourenço-Martins
2017-12-01
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].
Vibrational Mode-Specific Reaction of Methane with a Nickel Surface
Beck, Rainer
2004-03-01
The dissociation of methane on a nickel catalyst is a key step in steam reforming of natural gas for hydrogen production. Despite substantial effort in both experiment and theory, there is still no atomic scale description of this important gas-surface reaction. To elucidate its dynamics, we have performed quantum state resolved studies of vibrationally excited methane reacting on the Ni(100) surface using pulsed laser and molecular beam techniques. We observed up to a factor of 5 greater reaction probability for methane-d2 with two quanta of excitation in one C-H bond versus a nearly isoenergetic state with one quanta in each of two C-H bonds. The observed reactivities point to a transition state structure which has one of the C-H bonds significantly elongated. Our results also clearly exclude the possibility of statistical models correctly describing the mechanism of this process and emphasize the importance of full-dimensional calculations of the reaction dynamics.
Luo, G. Y.; Osypiw, D.; Irle, M.
2003-05-01
The dynamic behaviour of wood machining processes affects the surface finish quality of machined workpieces. In order to meet the requirements of increased production efficiency and improved product quality, surface quality information is needed for enhanced process control. However, current methods using high price devices or sophisticated designs, may not be suitable for industrial real-time application. This paper presents a novel approach of surface quality evaluation by on-line vibration analysis using an adaptive spline wavelet algorithm, which is based on the excellent time-frequency localization of B-spline wavelets. A series of experiments have been performed to extract the feature, which is the correlation between the relevant frequency band(s) of vibration with the change of the amplitude and the surface quality. The graphs of the experimental results demonstrate that the change of the amplitude in the selective frequency bands with variable resolution (linear and non-linear) reflects the quality of surface finish, and the root sum square of wavelet power spectrum is a good indication of surface quality. Thus, surface quality can be estimated and quantified at an average level in real time. The results can be used to regulate and optimize the machine's feed speed, maintaining a constant spindle motor speed during cutting. This will lead to higher level control and machining rates while keeping dimensional integrity and surface finish within specification.
Hazell, Tom J; Kenno, Kenji A; Jakobi, Jennifer M
2010-07-01
The purpose of this investigation was to examine if the addition of a light external load would enhance whole-body vibration (WBV)-induced increases in muscle activity during dynamic squatting in 4 leg muscles. Thirteen recreationally active male university students performed a series of dynamic squats (unloaded with no WBV, unloaded with WBV, loaded with no WBV, and loaded with WBV). The load was set to 30% of body mass and WBV included 25-, 35-, and 45-Hz frequencies with 4-mm amplitude. Muscle activity was recorded with surface electromyography (EMG) on the vastus lateralis (VL), biceps femoris (BF), tibialis anterior (TA), and gastrocnemius (GC) and is reported as EMGrms (root mean square) normalized to %maximal voluntary exertion. During unloaded dynamic squats, exposure to WBV (45 Hz) significantly (p squat exercise in all muscles but decreased the TA. This loaded level of muscle activity was further increased with WBV (45 Hz) in all muscles. The WBV-induced increases in muscle activity in the loaded condition (approximately 3.5%) were of a similar magnitude to the WBV-induced increases during the unloaded condition (approximately 2.5%) demonstrating the addition of WBV to unloaded or loaded dynamic squatting results in an increase in muscle activity. These results demonstrate the potential effectiveness of using external loads with exposure to WBV.
Directory of Open Access Journals (Sweden)
Xijun Liu
2013-01-01
Full Text Available The nonlinear dynamic behavior of rain-wind-induced vibration of inclined cable is investigated with the consideration of the equilibrium position of the moving rivulet. The partial differential governing equations of three-degree-of-freedom on the model of rain-wind-induced cable vibration are established, which are proposed for describing the nonlinear interactions among the in-plane, out-of-plane vibration of the cable and the oscillation of the moving rivulet. The Galerkin method is applied to discretize the partial differential governing equations. The approximately analytic solution is obtained by using the method of averaging. The unique correspondence between the wind and the equilibrium position of the rivulet is ascertained. The presence of rivulet at certain positions on the surface of cable is then proved to be one of the trigger for wind-rain-induced cable vibration. The nonlinear dynamic phenomena of the inclined cable subjected to wind and rain turbulence are then studied by varying the parameters including mean wind velocity, Coulomb damping force, damping ratio, the span length, and the initial tension of the inclined cable on the model. The jump phenomenon is also observed which occurs when there are multiple solutions in the system.
Pilecka, Elżbieta; Szwarkowski, Dariusz
2018-04-01
In the article, a numerical analysis of the impact of the width of the fault zone on land surface tremors on the area of the "Rydułtowy - Anna" hard coal mine was performed. The analysis covered the dynamic impact of the actual seismic wave after the high-energy tremor of 7 June 2013. Vibrations on the land surface are a measure of the mining damage risk. It is particularly the horizontal components of land vibrations that are dangerous to buildings which is reflected in the Mining Scales of Intensity (GSI) of vibrations. The run of a seismic wave in the rock mass from the hypocenter to the area's surface depends on the lithology of the area and the presence of fault zones. The rock mass network cut by faults of various widths influences the amplitude of tremor reaching the area's surface. The analysis of the impact of the width of the fault zone was done for three alternatives.
Qin, Yechen; He, Chenchen; Shao, Xinxin; Du, Haiping; Xiang, Changle; Dong, Mingming
2018-04-01
This paper presents a new approach for vibration mitigation based on a dynamic vibration absorbing structure (DVAS) for electric vehicles (EVs) that use in-wheel switched reluctance motors (SRMs). The proposed approach aims to alleviate the negative effects of vibration caused by the unbalanced electromagnetic force (UMEF) that arises from road excitations. The analytical model of SRMs is first formulated using Fourier series, and then a model of the coupled longitudinal-vertical dynamics is developed taking into consideration the external excitations consisting of the aerodynamic drag force and road unevenness. In addition, numerical simulations for a conventional SRM-suspension system and two novel DVASs are carried out for varying road levels specified by ISO standards and vehicle velocities. The results of the comparison reveal that a 35% improvement in ride comfort, 30% improvement of road handling, and 68% improvement in air gap between rotor and stator can be achieved by adopting the novel DVAS compared to the conventional SRM-suspension system. Finally, multi-body simulation (MBS) is performed using LMS Motion to validate the feasibility of the proposed DVAS. Analysis of the results shows that the proposed method can augment the effective application of SRMs in EVs.
Directory of Open Access Journals (Sweden)
Jingli Du
2013-01-01
Full Text Available Cable-driven parallel manipulators are one of the best solutions to achieving large workspace since flexible cables can be easily stored on reels. However, due to the negligible flexural stiffness of cables, long cables will unavoidably vibrate during operation for large workspace applications. In this paper a finite element model for cable-driven parallel manipulators is proposed to mimic small amplitude vibration of cables around their desired position. Output feedback of the cable tension variation at the end of the end-effector is utilized to design the vibration attenuation controller which aims at attenuating the vibration of cables by slightly varying the cable length, thus decreasing its effect on the end-effector. When cable vibration is attenuated, motion controller could be designed for implementing precise large motion to track given trajectories. A numerical example is presented to demonstrate the dynamic model and the control algorithm.
Experimental Studies on Dynamic Vibration Absorber using Shape Memory Alloy (NiTi) Springs
International Nuclear Information System (INIS)
Kumar, V. Raj; Kumar, M. B. Bharathi Raj; Kumar, M. Senthil
2011-01-01
Shape memory alloy (SMA) springs have been used as actuators in many applications although their use in the vibration control area is very recent. Since shape memory alloys differ from conventional alloy materials in many ways, the traditional design approach for springs is not completely suitable for designing SMA springs. Some vibration control concepts utilizing unique characteristics of SMA's will be presented in this paper.A dynamic vibration absorber (DVA) using shape memory alloy (SMA) actuator is developed for attenuation of vibration in a cantilever beam. The design procedure of the DVA is presented. The system consists of a cantilever beam which is considered to generate the real-time vibration using shaker. A SMA spring is used with a mass attached to its end. The stiffness of the SMA spring is dynamically varied in such a way to attenuate the vibration. Both simulation and experimentation are carried out using PID controller. The experiments were carried out by interfacing the experimental setup with a computer using LabVIEW software, Data acquisition and control are implemented using a PCI data acquisition card. Standard PID controllers have been used to control the vibration of the beam. Experimental results are used to demonstrate the effectiveness of the controllers designed and the usefulness of the proposed test platform by exciting the structure at resonance. In experimental setup, an accelerometer is used to measure the vibration which is fed to computer and correspondingly the SMA spring is actuated to change its stiffness to control the vibration. The results obtained illustrate that the developed DVA using SMA actuator is very effective in reducing structural response and have great potential to be an active vibration control medium.
Inelastic vibrational bulk and surface losses of swift electrons in ionic nanostructures
Hohenester, Ulrich; Trügler, Andreas; Batson, Philip E.; Lagos, Maureen J.
2018-04-01
In a recent paper [Lagos et al., Nature (London) 543, 533 (2017), 10.1038/nature21699] we have used electron energy loss spectroscopy with sub-10 meV energy and atomic spatial resolution to map optical and acoustic, bulk and surface vibrational modes in magnesium oxide nanocubes. We found that a local dielectric description works well for the simulation of aloof geometries, similar to related work for surface plasmons and surface plasmon polaritons, while for intersecting geometries such a description fails to reproduce the rich spectral features associated with excitation of bulk acoustic and optical phonons. To account for scatterings with a finite momentum exchange, in this paper we investigate molecular and lattice dynamics simulations of bulk losses in magnesium-oxide nanocubes using a rigid-ion description and investigate the loss spectra for intersecting electron beams. From our analysis we can evaluate the capability of electron energy loss spectroscopy for the investigation of phonon modes at the nanoscale, and we discuss shortcomings of our simplified approach as well as directions for future investigations.
Energy Technology Data Exchange (ETDEWEB)
Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Zhongshan Road 457, 116023 Dalian (China); Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de [Theoretische Chemie, Physikalisch-Chemisches Institut, Ruprecht-Karls Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)
2015-10-28
Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in the present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed.
Energy Technology Data Exchange (ETDEWEB)
Kamel, Lebchek; Outtas, T. [Laboratory of Structural Mechanics and Materials faculty of technology - University of Batna, Batha (Algeria)
2013-07-01
The aim of this work is the study of behavior of rotor dynamics of industrial turbines, using numerical simulation. Finite element model was developed by introducing a new hysteresis parameter to control more precisely the behavior of rolling bearings. The finite element model is used to extract the natural frequencies and modal deformed rotor vibration, as it identifies the constraints acting on the system and predict the dynamic behavior of the rotor transient. Results in Campbell diagram and those relating to the unbalance responses show significant amplitude differences in the parameters of hysteresis imposed . Key words: rotor dynamics, hysteresis, finite element, rotor vibration, unbalance responses, Campbell diagram.
Sumner, Isaiah; Iyengar, Srinivasan S
2007-10-18
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.
The vibrational dynamics of carbon monoxide in a confined space-CO in zeolites.
Nachtigallová, Dana; Bludský, Ota; Otero Areán, Carlos; Bulánek, Roman; Nachtigall, Petr
2006-11-14
Based on theoretical calculations, and a survey of infrared spectra of CO adsorbed on different cation exchanged zeolites, a model is proposed to explain the influence of the zeolite framework on the vibrational behaviour of CO confined into small void spaces (zeolite channels and cavities). The concepts developed should help to understand a number of details relevant to both, precise interpretation of IR spectra and a better understanding of the vibrational dynamics of small molecules in a confined space.
Eddy currents self-tuning dynamic vibration absorber for machine tool chatter suppression
Aguirre , Gorka; Gorostiaga , Mikel; Porchez , Thomas; Munoa , Jokin
2013-01-01
International audience; The current trend in machine tool design aims at stiffer machines with lowerinfluence of friction, leading to faster and more precise machines. However, this is atthe expense of reducing the machine damping, which is mainly produced by friction,and thus increasing the risk of suffering from a self-excited vibration named chatter,which limits the productivity of the process. Dynamic vibration absorbers (DVAs)offer a relatively simple and low cost solution to reduce chat...
Reaction dynamics of small molecules at metal surfaces
International Nuclear Information System (INIS)
Samson, P.A.
1999-09-01
The dissociation-desorption dynamics of D 2 upon the Sn/Pt(111) surface alloy are dependent on the surface concentration of Sn. The p(2 x 2) Sn/Pt(111) alloy surface (Θ Sn = 0.25 ML), is initially ∼30 times less reactive towards D 2 adsorption than clean Pt(111). On the (√3 x √3) R30 deg Sn/Pt(111) alloy surface (Θ Sn = 0.33 ML), increased inhibition of D 2 adsorption is reported, with S o ∼ 10 -5 at low energy, coinciding with the loss of stable Pt 3 hollow sites and a significant reduction in the D atom binding energy. Sticking on the √3 alloy is activated with an increased energy threshold of ∼280 meV, with no evidence that vibration enhances dissociation. The barrier to dissociation remains in the entrance channel before the D 2 bond begins to stretch. Vibrational excitation is, however, observed in nitrogen desorption from the catalytic reaction of NO + H 2 over Pd(110). For a surface at 600 K, N 2 vibrational state population ratios of P(v=1/v=0) = 0.50 ± 0.05 and P(v=2/v=0) = 0.60 ± 0.20 are reported. Desorption occurs via the N(ad) + N(ad) recombination channel with little energy released into translation and rotation. The translational energy release observed is dependent on the N 2 vibrational state, with translational temperatures of 425 K, 315 K and 180 K reported for the v=0, 1 and 2 states respectively. Sub-thermal energy releases and normally 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 NN responsible for the product vibrational excitation. Although N 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 (∼10 -6 to 10 -7 ). Activated nitrogen bombardment can be used to prepare a 'surface nitride' with a structure related to the geometry of bulk Fe 4 N. Scanning tunnelling
Directory of Open Access Journals (Sweden)
H. А. Vershina
2012-01-01
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.
Surface energy effect on free vibration of nano-sized piezoelectric double-shell structures
Fang, Xue-Qian; Zhu, Chang-Song; Liu, Jin-Xi; Liu, Xiang-Lin
2018-01-01
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.
Research on dynamic creep strain and settlement prediction under the subway vibration loading.
Luo, Junhui; Miao, Linchang
2016-01-01
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.
International Nuclear Information System (INIS)
McCrea, Keith R.
2001-01-01
In the results discussed above, it is clear that Sum Frequency Generation (SFG) is a unique tool that allows the detection of vibrational spectra of adsorbed molecules present on single crystal surfaces under catalytic reaction conditions. Not only is it possible to detect active surface intermediates, it is also possible to detect spectator species which are not responsible for the measured turnover rates. By correlating high-pressure SFG spectra under reaction conditions and gas chromatography (GC) kinetic data, it is possible to determine which species are important under reaction intermediates. Because of the flexibility of this technique for studying surface intermediates, it is possible to determine how the structures of single crystal surfaces affect the observed rates of catalytic reactions. As an example of a structure insensitive reaction, ethylene hydrogenation was explored on both Pt(111) and Pt(100). The rates were determined to be essentially the same. It was observed that both ethylidyne and di-(sigma) bonded ethylene were present on the surface under reaction conditions on both crystals, although in different concentrations. This result shows that these two species are not responsible for the measured turnover rate, as it would be expected that one of the two crystals would be more active than the other, since the concentration of the surface intermediate would be different on the two crystals. The most likely active intermediates are weakly adsorbed molecules such as(pi)-bonded ethylene and ethyl. These species are not easily detected because their concentration lies at the detection limit of SFG. The SFG spectra and GC data essentially show that ethylene hydrogenation is structure insensitive for Pt(111) and Pt(100). SFG has proven to be a unique and excellent technique for studying adsorbed species on single crystal surfaces under high-pressure catalytic reactions. Coupled with kinetic data obtained from gas chromatography measurements, it can
Raman study of vibrational dynamics of aminopropylsilanetriol in gas phase
Volovšek, V.; Dananić, V.; Bistričić, L.; Movre Šapić, I.; Furić, K.
2014-01-01
Raman spectrum of aminopropylsilanetriol (APST) in gas phase has been recorded at room temperature in macro chamber utilizing two-mirror technique over the sample tube. Unlike predominantly trans molecular conformation in condensed phase, the spectra of vapor show that the molecules are solely in gauche conformation with intramolecular hydrogen bond N⋯Hsbnd O which reduces the molecular energy in respect to trans conformation by 0.152 eV. The assignment of the molecular spectra based on the DFT calculation is presented. The strong vibrational bands at 354 cm-1, 588 cm-1 and 3022 cm-1 are proposed for verifying the existence of the ring like, hydrogen bonded structure. Special attention was devoted to the high frequency region, where hydrogen bond vibrations are coupled to stretchings of amino and silanol groups.
Experimental dynamic characterizations and modelling of disk vibrations for HDDs.
Pang, Chee Khiang; Ong, Eng Hong; Guo, Guoxiao; Qian, Hua
2008-01-01
Currently, the rotational speed of spindle motors in HDDs (Hard-Disk Drives) are increasing to improve high data throughput and decrease rotational latency for ultra-high data transfer rates. However, the disk platters are excited to vibrate at their natural frequencies due to higher air-flow excitation as well as eccentricities and imbalances in the disk-spindle assembly. These factors contribute directly to TMR (Track Mis-Registration) which limits achievable high recording density essential for future mobile HDDs. In this paper, the natural mode shapes of an annular disk mounted on a spindle motor used in current HDDs are characterized using FEM (Finite Element Methods) analysis and verified with SLDV (Scanning Laser Doppler Vibrometer) measurements. The identified vibration frequencies and amplitudes of the disk ODS (Operating Deflection Shapes) at corresponding disk mode shapes are modelled as repeatable disturbance components for servo compensation in HDDs. Our experimental results show that the SLDV measurements are accurate in capturing static disk mode shapes without the need for intricate air-flow aero-elastic models, and the proposed disk ODS vibration model correlates well with experimental measurements from a LDV.
In-situ position and vibration measurement of rough surfaces using laser Doppler distance sensors
Czarske, J.; Pfister, T.; Günther, P.; Büttner, L.
2009-06-01
In-situ measurement of distances and shapes as well as dynamic deformations and vibrations of fast moving and especially rotating objects, such as gear shafts and turbine blades, is an important task at process control. We recently developed a laser Doppler distance frequency sensor, employing two superposed fan-shaped interference fringe systems with contrary fringe spacing gradients. Via two Doppler frequency evaluations the non-incremental position (i.e. distance) and the tangential velocity of rotating bodies are determined simultaneously. The distance uncertainty is in contrast to e.g. triangulation in principle independent of the object velocity. This unique feature allows micrometer resolutions of fast moved rough surfaces. The novel sensor was applied at turbo machines in order to control the tip clearance. The measurements at a transonic centrifugal compressor were performed during operation at up to 50,000 rpm, i.e. 586 m/s velocity of the blade tips. Due to the operational conditions such as temperatures of up to 300 °C, a flexible and robust measurement system with a passive fiber-coupled sensor, using diffractive optics, has been realized. Since the tip clearance of individual blades could be temporally resolved an analysis of blade vibrations was possible. A Fourier transformation of the blade distances results in an average period of 3 revolutions corresponding to a frequency of 1/3 of the rotary frequency. Additionally, a laser Doppler distance sensor using two tilted fringe systems and phase evaluation will be presented. This phase sensor exhibits a minimum position resolution of σz = 140 nm. It allows precise in-situ shape measurements at grinding and turning processes.
Depth-kymography: high-speed calibrated 3D imaging of human vocal fold vibration dynamics
International Nuclear Information System (INIS)
George, Nibu A; Mul, Frits F M de; Qiu Qingjun; Rakhorst, Gerhard; Schutte, Harm K
2008-01-01
We designed and developed a laser line-triangulation endoscope compatible with any standard high-speed camera for a complete three-dimensional profiling of human vocal fold vibration dynamics. With this novel device we are able to measure absolute values of vertical and horizontal vibration amplitudes, length and width of vocal folds as well as the opening and closing velocities from a single in vivo measurement. We have studied, for the first time, the generation and propagation of mucosal waves by locating the position of its maximum vertical position and the propagation velocity. Precise knowledge about the absolute dimensions of human vocal folds and their vibration parameters has significant importance in clinical diagnosis and treatment as well as in fundamental research in voice. The new device can be used to investigate different kinds of pathological conditions including periodic or aperiodic vibrations. Consequently, the new device has significant importance in investigating vocal fold paralysis and in phonosurgical applications
Depth-kymography: high-speed calibrated 3D imaging of human vocal fold vibration dynamics
Energy Technology Data Exchange (ETDEWEB)
George, Nibu A; Mul, Frits F M de; Qiu Qingjun; Rakhorst, Gerhard; Schutte, Harm K [Groningen Voice Research Lab, Department of Biomedical Engineering, University Medical Center Groningen and University of Groningen, 9700 AD Groningen (Netherlands)
2008-05-21
We designed and developed a laser line-triangulation endoscope compatible with any standard high-speed camera for a complete three-dimensional profiling of human vocal fold vibration dynamics. With this novel device we are able to measure absolute values of vertical and horizontal vibration amplitudes, length and width of vocal folds as well as the opening and closing velocities from a single in vivo measurement. We have studied, for the first time, the generation and propagation of mucosal waves by locating the position of its maximum vertical position and the propagation velocity. Precise knowledge about the absolute dimensions of human vocal folds and their vibration parameters has significant importance in clinical diagnosis and treatment as well as in fundamental research in voice. The new device can be used to investigate different kinds of pathological conditions including periodic or aperiodic vibrations. Consequently, the new device has significant importance in investigating vocal fold paralysis and in phonosurgical applications.
Vibrational and vibronic coherences in the dynamics of the FMO complex
Energy Technology Data Exchange (ETDEWEB)
Liu, Xiaomeng; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de
2016-12-20
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.
Simpkins, Blake S.; Fears, Kenan P.; Dressick, Walter J.; Dunkelberger, Adam D.; Spann, Bryan T.; Owrutsky, Jeffrey C.
2016-09-01
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.
Optimal design of a beam-based dynamic vibration absorber using fixed-points theory
Hua, Yingyu; Wong, Waion; Cheng, Li
2018-05-01
The addition of a dynamic vibration absorber (DVA) to a vibrating structure could provide an economic solution for vibration suppressions if the absorber is properly designed and located onto the structure. A common design of the DVA is a sprung mass because of its simple structure and low cost. However, the vibration suppression performance of this kind of DVA is limited by the ratio between the absorber mass and the mass of the primary structure. In this paper, a beam-based DVA (beam DVA) is proposed and optimized for minimizing the resonant vibration of a general structure. The vibration suppression performance of the proposed beam DVA depends on the mass ratio, the flexural rigidity and length of the beam. In comparison with the traditional sprung mass DVA, the proposed beam DVA shows more flexibility in vibration control design because it has more design parameters. With proper design, the beam DVA's vibration suppression capability can outperform that of the traditional DVA under the same mass constraint. The general approach is illustrated using a benchmark cantilever beam as an example. The receptance theory is introduced to model the compound system consisting of the host beam and the attached beam-based DVA. The model is validated through comparisons with the results from Abaqus as well as the Transfer Matrix method (TMM) method. Fixed-points theory is then employed to derive the analytical expressions for the optimum tuning ratio and damping ratio of the proposed beam absorber. A design guideline is then presented to choose the parameters of the beam absorber. Comparisons are finally presented between the beam absorber and the traditional DVA in terms of the vibration suppression effect. It is shown that the proposed beam absorber can outperform the traditional DVA by following this proposed guideline.
Picosecond dynamics of the glutamate receptor in response to agonist-induced vibrational excitation.
Kubo, Minoru; Shiomitsu, Eiji; Odai, Kei; Sugimoto, Tohru; Suzuki, Hideo; Ito, Etsuro
2004-02-01
Conformational changes of proteins are dominated by the excitation and relaxation processes of their vibrational states. To elucidate the mechanism of receptor activation, the conformation dynamics of receptors must be analyzed in response to agonist-induced vibrational excitation. In this study, we chose the bending vibrational mode of the guanidinium group of Arg485 of the glutamate receptor subunit GluR2 based on our previous studies, and we investigated picosecond dynamics of the glutamate receptor caused by the vibrational excitation of Arg485 via molecular dynamics simulations. The vibrational excitation energy in Arg485 in the ligand-binding site initially flowed into Lys730, and then into the J-helix at the subunit interface of the ligand-binding domain. Consequently, the atomic displacement in the subunit interface around an intersubunit hydrogen bond was evoked in about 3 ps. This atomic displacement may perturb the subunit packing of the receptor, triggering receptor activation. Copyright 2003 Wiley-Liss, Inc.
The ABRAVIBE toolbox for teaching vibration analysis and structural dynamics
DEFF Research Database (Denmark)
Brandt, A.
2013-01-01
, 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...... functional limitations. The toolbox includes functionality for simulation of mechanical models as well as advanced analysis such as time series analysis, spectral analysis, frequency response and correlation function estimation, modal parameter extraction, and rotating machinery analysis (order tracking...
The acute effects of stretching with vibration on dynamic flexibility in young female gymnasts.
Johnson, Aaron W; Warcup, Caisa N; Seeley, Matthew K; Eggett, Dennis; Feland, Jeffery B
2018-01-10
While stretching with vibration has been shown to improve static flexibility; the effect of stretching with vibration on dynamic flexibility is not well known. The purpose of this study was to examine the effectiveness of stretching with vibration on acute dynamic flexibility and jump height in novice and advanced competitive female gymnasts during a split jump. Female gymnast (n=27, age: 11.5 ± 1.7 years, Junior Olympic levels 5-10) participated in this cross-over study. Dynamic flexibility during gymnastic split jumps were video recorded and analyzed with Dartfish software. All participants completed both randomized stretching protocols with either the vibration platform turned on (VIB) (frequency of 30 Hz and 2 mm amplitude) or off (NoVIB) separated by 48 h. Participants performed 4 sets of three stretches on the vibration platform. Each stretch was held for 30 s with 5 s rest for a total of 7 min of stretch. Split jump flexibility decreased significantly from pre to post measurement in both VIB (-5.8°±5.9°) (p<0.001) and NoVIB (-2.6°±6.1°) (p=0.041) conditions (adjusted for gymnast level). This effect was greatest in lower skill level gymnasts (p=0.003), while the highest skill level gymnasts showed no significant decrease in the split jump (p=0.105). Jump height was not significantly different between conditions (p=0.892) or within groups (p=0.880). An acute session of static stretching with or without vibration immediately before performance does not alter jump height. Stretching with vibration immediately prior to gymnastics competition decreases split jump flexibility in lower level gymnasts more than upper level gymnasts.
Touati, Soufiane; Mekhilef, Slimane
2018-03-01
In this paper, we present an experimental study to determine the effect of the cutting conditions and tool vibration on the surface roughness in finish turning of 32CrMoV12-28 steel, using carbide cutting tool YT15. For these purposes, a linear quadratic model in interaction of connecting surface roughness (Ra, Rz) with different combinations of cutting parameters such as cutting speed, feed rate, depth of cut and tool vibration, in radial and in tangential cutting force directions (Vy) and (Vz) is elaborated. In order to express the degree of interaction of cutting parameters and tool vibration, a multiple linear regression and response surface methodology are adopted. The application of this statistical technique for predicting the surface roughness shows that the feed rate is the most dominant factor followed by the cutting speed. However, the depth of the cut and tool vibrations have secondary effect. The presented models have some interest since they are used in the cutting process optimization.
The vibrational and buckling behaviors of piezoelectric nanobeams with surface effects
International Nuclear Information System (INIS)
Yan, Z; Jiang, L Y
2011-01-01
In this work, the influence of surface effects, including residual surface stress, surface elasticity and surface piezoelectricity, on the vibrational and buckling behaviors of piezoelectric nanobeams is investigated by using the Euler-Bernoulli beam theory. The surface effects are incorporated by applying the surface piezoelectricity model and the generalized Young-Laplace equations. The results demonstrate that surface effects play a significant role in predicting these behaviors. It is found that the influence of the residual surface stress and the surface piezoelectricity on the resonant frequencies and the critical electric potential for buckling is more prominent than the surface elasticity. The nanobeam boundary conditions are also found to influence the surface effects on these parameters. This study also shows that the resonant frequencies can be tuned by adjusting the applied electrical load. The present study is envisaged to provide useful insights for the design and applications of piezoelectric-beam-based nanodevices.
International Nuclear Information System (INIS)
Hasse, R.W.; Ghosh, G.
1982-01-01
The long-mean-free-path nuclear fluid dynamics is extended to include damping. First the damping stress is derived from the solution of the Boltzmann equation for a breathing spherical container filled with a Fermi gas. Then the corresponding damping force is incorporated into Euler equations of motion and energies and widths of low lying collective resonances are computed as eigenfrequencies of a vibrating nucleus under surface tension and Coulomb potential as well as the high lying isoscalar giant resonances as eigenfrequencies of an elastic nucleus. Maximum damping is obtained if the particle frequency approximately resonates with the wall frequency. Theoretical results are compared with experimental data and future improvements are indicated
DEFF Research Database (Denmark)
Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel
2011-01-01
Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...
Viswamurthy, S. R.; Ganguli, Ranjan
2007-03-01
This study aims to determine optimal locations of dual trailing-edge flaps to achieve minimum hub vibration levels in a helicopter, while incurring low penalty in terms of required trailing-edge flap control power. An aeroelastic analysis based on finite elements in space and time is used in conjunction with an optimal control algorithm to determine the flap time history for vibration minimization. The reduced hub vibration levels and required flap control power (due to flap motion) are the two objectives considered in this study and the flap locations along the blade are the design variables. It is found that second order polynomial response surfaces based on the central composite design of the theory of design of experiments describe both objectives adequately. Numerical studies for a four-bladed hingeless rotor show that both objectives are more sensitive to outboard flap location compared to the inboard flap location by an order of magnitude. Optimization results show a disjoint Pareto surface between the two objectives. Two interesting design points are obtained. The first design gives 77 percent vibration reduction from baseline conditions (no flap motion) with a 7 percent increase in flap power compared to the initial design. The second design yields 70 percent reduction in hub vibration with a 27 percent reduction in flap power from the initial design.
Synthesis, Structure and Hirshfeld surface analysis, vibrational and ...
Indian Academy of Sciences (India)
3
expression for dnorm, where two Hirshfeld surfaces touch, both will display a red spot identical in color intensity as well ... surface by using a red-blue-white color scheme: where red regions correspond to closer contacts and ..... A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y,. 1. 2. 3. 4. 5. 6. 7.
DEFF Research Database (Denmark)
Hansen, Flemming Yssing; Taub, H.
1987-01-01
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...
Evaluation of Breaking Performance in Vibration-Assisted Electrostatic Surface Induction Actuator
DEFF Research Database (Denmark)
Nemoto, Takeru; Zsurzsan, Tiberiu-Gabriel; Yamamoto, Akio
2015-01-01
This paper evaluates breaking performance of an electrostatic surface induction actuator. The actuator is equipped with piezoelectric vibrator such that the friction between the slider and the stator electrodes can be dramatically reduced by squeeze-film effect. In such an actuator, the friction...... conditions. The result clearly shows the effect of friction change in breaking performance of the actuator....
An acoustic radiator with integrated cavity and active control of surface vibration
Berkhoff, Arthur; Tajdari, Farnaz
2017-01-01
This paper presents a method to realize an acoustic source for low frequencies with relatively small thickness. A honeycomb plate structure which is open on one side combines the radiating surface and the major part of the air cavity. The vibration of the plate is controlled with a decentralized
Carr, J. K.; Buchanan, L. E.; Schmidt, J. R.; Zanni, M. T.; Skinner, J. L.
2013-01-01
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
A broadband frequency-tunable dynamic absorber for the vibration control of structures
International Nuclear Information System (INIS)
Komatsuzaki, T; Inoue, T; Terashima, O
2016-01-01
A passive-type dynamic vibration absorber (DVA) is basically a mass-spring system that suppresses the vibration of a structure at a particular frequency. Since the natural frequency of the DVA is usually tuned to a frequency of particular excitation, the DVA is especially effective when the excitation frequency is close to the natural frequency of the structure. Fixing the physical properties of the DVA limits the application to a narrowband, harmonically excited vibration problem. A frequency-tunable DVA that can modulate its stiffness provides adaptability to the vibration control device against non-stationary disturbances. In this paper, we suggest a broadband frequency-tunable DVA whose natural frequency can be extended by 300% to the nominal value using the magnetorheological elastomers (MREs). The frequency adjustability of the proposed absorber is first shown. The real-time vibration control performance of the frequency-tunable absorber for an acoustically excited plate having multiple resonant peaks is then evaluated. Investigations show that the vibration of the structure can be effectively reduced with an improved performance by the DVA in comparison to the conventional passive- type absorber. (paper)
Baharudin, M. E.; Nor, A. M.; Saad, A. R. M.; Yusof, A. M.
2018-03-01
The motion of vibration-driven robots is based on an internal oscillating mass which can move without legs or wheels. The oscillation of the unbalanced mass by a motor is translated into vibration which in turn produces vertical and horizontal forces. Both vertical and horizontal oscillations are of the same frequency but the phases are shifted. The vertical forces will deflect the bristles which cause the robot to move forward. In this paper, the horizontal motion direction caused by the vertically vibrated bristle is numerically simulated by tuning the frequency of their oscillatory actuation. As a preliminary work, basic equations for a simple off-centered vibration location on the robot platform and simulation model for vibration excitement are introduced. It involves both static and dynamic vibration analysis of robots and analysis of different type of parameters. In addition, the orientation of the bristles and oscillators are also analysed. Results from the numerical integration seem to be in good agreement with those achieved from the literature. The presented numerical integration modeling can be used for designing the bristles and controlling the speed and direction of the robot.
The role of ro-vibrational coupling in the revival dynamics of diatomic molecular wave packets
International Nuclear Information System (INIS)
Banerji, J; Ghosh, Suranjana
2006-01-01
We study the revival and fractional revivals of a diatomic molecular wave packet of circular states whose weighing coefficients are peaked about a vibrational quantum number ν-bar and a rotational quantum number j-bar. Furthermore, we show that the interplay between the rotational and vibrational motion is determined by a parameter γ =√D/C, where D is the dissociation energy and C is inversely proportional to the reduced mass of the two nuclei. Using I 2 and H 2 as examples, we show, both analytically and visually (through animations), that for γ>>ν-bar, j-bar, the rotational and vibrational time scales are so far apart that the ro-vibrational motion gets decoupled and the revival dynamics depends essentially on one time scale. For γ∼ν-bar, j-bar, on the other hand, the evolution of the wave packet depends crucially on both the rotational and vibrational time scales of revival. In the latter case, an interesting rotational-vibrational fractional revival is predicted and explained
The vibrational dynamics of carbon monoxide in a confined space-CO in zeolites
Czech Academy of Sciences Publication Activity Database
Nachtigallová, Dana; Bludský, Ota; Areán, C. O.; Bulánek, R.; Nachtigall, Petr
2006-01-01
Roč. 8, č. 42 (2006), s. 4849-4852 ISSN 1463-9076 R&D Projects: GA MŠk(CZ) LC512; GA ČR(CZ) GA203/06/0324 Institutional research plan: CEZ:AV0Z40550506 Keywords : vibrational dynamics * IR spectroscopy * modeling Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.892, year: 2006
Energy Technology Data Exchange (ETDEWEB)
Ji, Pengfei; Zhang, Yuwen, E-mail: zhangyu@missouri.edu [Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, Missouri 65211 (United States); Yang, Mo [College of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093 (China)
2013-12-21
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.
International Nuclear Information System (INIS)
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2013-01-01
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2013-12-01
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.
Energy Technology Data Exchange (ETDEWEB)
Zhao, Bo; Chen, Fan; Jia, Xiao-feng; Zhao, Chong-yang; Wang, Xiao-bo [Henan Polytechnic University, Jiaozuo (China)
2017-04-15
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.
Yang, Yang; Pan, Yayue; Guo, Ping
2017-04-01
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.
International Nuclear Information System (INIS)
Monti, G.; Quaranta, G.; Fumagalli, F.; Marano, G.C.; Rea, R.; Nazzaro, B.
2015-01-01
Growing awareness of the negative effects due to ambient vibrations caused by transportations infrastructures in Historical centres is attributable to the high vulnerability of heritage buildings as a consequence of deterioration phenomena and damages that reduced the structural capacity of such valuable constructions over the past centuries. As the mobility demand increases, several cities hosting heritage buildings are subjected to raising traffic loadings, so that constructions of new infrastructures is often required. Hence, assessing the effects of short-term vibrations due to construction activities or the consequences of the long-term vibrations caused by traffic is very important for the preservation of cultural heritage. An operative approach for evaluating the effects of ambient vibrations based on experimental measurements is a useful tool when a new infrastructure is being built, and can support strategic decisions for the elaboration of transportation plans at the urban level. Therefore, an overview is here presented of existing studies, guidelines and codes that provide pertinent information on this topic. Of special importance is the analysis of existing proposed thresholds, i.e. limit values that, if compiled with, damage due to ambient vibrations is not likely to occur. On the basis of such overview, the selection of threshold values for the Flavian Amphitheater is discussed, along with current efforts towards a wireless dynamic monitoring of its dynamic response.
International Nuclear Information System (INIS)
Fan Kang-Qi; Ming Zheng-Feng; Xu Chun-Hui; Chao Feng-Bo
2013-01-01
As an alternative power solution for low-power devices, harvesting energy from the ambient mechanical vibration has received increasing research interest in recent years. In this paper we study the transient dynamic characteristics of a piezoelectric energy harvesting system including a piezoelectric energy harvester, a bridge rectifier, and a storage capacitor. To accomplish this, this energy harvesting system is modeled, and the charging process of the storage capacitor is investigated by employing the in-phase assumption. The results indicate that the charging voltage across the storage capacitor and the gathered power increase gradually as the charging process proceeds, whereas the charging rate slows down over time as the charging voltage approaches to the peak value of the piezoelectric voltage across the piezoelectric materials. In addition, due to the added electrical damping and the change of the system natural frequency when the charging process is initiated, a sudden drop in the vibration amplitude is observed, which in turn affects the charging rate. However, the vibration amplitude begins to increase as the charging process continues, which is caused by the decrease in the electrical damping (i.e., the decrease in the energy removed from the mechanical vibration). This electromechanical coupling characteristic is also revealed by the variation of the vibration amplitude with the charging voltage. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)
Dynamical Behavior of a Pseudoelastic Vibration Absorber Using Shape Memory Alloys
Directory of Open Access Journals (Sweden)
Hugo De S. Oliveira
2017-01-01
Full Text Available The tuned vibration absorber (TVA provides vibration reduction of a primary system subjected to external excitation. The idea is to increase the number of system degrees of freedom connecting a secondary system to the primary system. This procedure promotes vibration reduction at its design forcing frequency but two new resonance peaks appear introducing critical behaviors that must be avoided. The use of shape memory alloys (SMAs can improve the performance of the classical TVA establishing an adaptive TVA (ATVA. This paper deals with the nonlinear dynamics of a passive pseudoelastic tuned vibration absorber with an SMA element. In this regard, a single degree of freedom elastic oscillator is used to represent the primary system, while an extra oscillator with an SMA element represents the secondary system. Temperature dependent behavior of the system allows one to change the system response avoiding undesirable responses. Nevertheless, hysteretic behavior introduces complex characteristics to the system dynamics. The influence of the hysteretic behavior due to stress-induced phase transformation is investigated. The ATVA performance is evaluated by analyzing primary system maximum vibration amplitudes for different forcing amplitudes and frequencies. Numerical simulations establish comparisons of the ATVA results with those obtained from the classical TVA. A parametric study is developed showing the best performance conditions and this information can be useful for design purposes.
Dynamic modeling and adaptive vibration suppression of a high-speed macro-micro manipulator
Yang, Yi-ling; Wei, Yan-ding; Lou, Jun-qiang; Fu, Lei; Fang, Sheng; Chen, Te-huan
2018-05-01
This paper presents a dynamic modeling and microscopic vibration suppression for a flexible macro-micro manipulator dedicated to high-speed operation. The manipulator system mainly consists of a macro motion stage and a flexible micromanipulator bonded with one macro-fiber-composite actuator. Based on Hamilton's principle and the Bouc-Wen hysteresis equation, the nonlinear dynamic model is obtained. Then, a hybrid control scheme is proposed to simultaneously suppress the elastic vibration during and after the motor motion. In particular, the hybrid control strategy is composed of a trajectory planning approach and an adaptive variable structure control. Moreover, two optimization indices regarding the comprehensive torques and synthesized vibrations are designed, and the optimal trajectories are acquired using a genetic algorithm. Furthermore, a nonlinear fuzzy regulator is used to adjust the switching gain in the variable structure control. Thus, a fuzzy variable structure control with nonlinear adaptive control law is achieved. A series of experiments are performed to verify the effectiveness and feasibility of the established system model and hybrid control strategy. The excited vibration during the motor motion and the residual vibration after the motor motion are decreased. Meanwhile, the settling time is shortened. Both the manipulation stability and operation efficiency of the manipulator are improved by the proposed hybrid strategy.
Energy Technology Data Exchange (ETDEWEB)
Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram, E-mail: rauhut@theochem.uni-stuttgart.de [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Berger, Robert [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)
2014-05-14
A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules.
Dynamic analysis to establish normal shock and vibration of radioactive material shipping packages
International Nuclear Information System (INIS)
Fields, S.R.
1980-01-01
A computer model, CARDS (Cask-Railcar Dynamic Simulator) was developed to provide input data for a broad range of radioactive material package-tiedown structural assessments. CARDS simulates the dynamic behavior of shipping packages and their transporters during normal transport conditions. The model will be used to identify parameters which significantly affect the normal shock and vibration environments which, in turn, provide the basis for determining the forces transmitted to the packages
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 ...
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 ...
Energy Technology Data Exchange (ETDEWEB)
Inazaki, T [Public Works Research Institute, Tsukuba (Japan)
1997-05-27
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.
International Nuclear Information System (INIS)
Jones, S; Hunt, H
2009-01-01
Ground vibration due to underground railways is a significant source of disturbance for people living or working near the subways. The numerical models used to predict vibration levels have inherent uncertainty which must be understood to give confidence in the predictions. A semi-analytical approach is developed herein to investigate the effect of soil layering on the surface vibration of a halfspace where both soil properties and layer inclination angles are varied. The study suggests that both material properties and inclination angle of the layers have significant effect (± 10dB) on the surface vibration response.
Dynamic vibrations in wind energy systems: Application to vertical axis wind turbine
Mabrouk, Imen Bel; El Hami, Abdelkhalak; Walha, Lassâad; Zghal, Bacem; Haddar, Mohamed
2017-02-01
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.
Photochemical dynamics of surface oriented molecules
International Nuclear Information System (INIS)
Ho, W.
1992-01-01
The period 8/01/91-7/31/92 is the first year of a new project titled ''Photochemical Dynamics of Surface Oriented Molecules'', initiated with DOE Support. The main objective of this project is to understand the dynamics of elementary chemical reactions by studying photochemical dynamics of surface-oriented molecules. In addition, the mechanisms of photon-surface interactions need to be elucidated. The strategy is to carry out experiments to measure the translational energy distribution, as a function of the angle from the surface normal, of the photoproducts by time-of-flight (TOF) technique by varying the photon wavelength, intensity, polarization, and pulse duration. By choosing adsorbates with different bonding configuration, the effects of adsorbate orientation on surface photochemical dynamics can be studied
Use of neutrals backscattering for studying the vibrational properties of solid surfaces
International Nuclear Information System (INIS)
Lapujoulade, J.
1975-01-01
The neutrals (rare gases) elastic scattering may be used for studying some interesting properties of surfaces. However, an analysis of inelastic phenomena is mostly to be performed when vibrational properties of metallic surfaces are investigated. The dispersion relation of surface phonons has not yet been experimentally obtained from neutrals backscattering from solid surfaces, but the quasi-elastic scattering of helium should give this information on condition that velocity measurements are refined in view of directly obtained the distribution function rather than its moments and determining the preponderance of one-phonon transitions, or obtaining a detailed description of many-phonon exchanges [fr
Relaxation Dynamics of a Granular Pile on a Vertically Vibrating Plate
Tsuji, Daisuke; Otsuki, Michio; Katsuragi, Hiroaki
2018-03-01
Nonlinear relaxation dynamics of a vertically vibrated granular pile is experimentally studied. In the experiment, the flux and slope on the relaxing pile are measured by using a high-speed laser profiler. The relation of these quantities can be modeled by the nonlinear transport law assuming the uniform vibrofluidization of an entire pile. The fitting parameter in this model is only the relaxation efficiency, which characterizes the energy conversion rate from vertical vibration into horizontal transport. We demonstrate that this value is a constant independent of experimental conditions. The actual relaxation is successfully reproduced by the continuity equation with the proposed model. Finally, its specific applicability toward an astrophysical phenomenon is shown.
Exploring of PST-TBPM in Monitoring Bridge Dynamic Deflection in Vibration
Zhang, Guojian; Liu, Shengzhen; Zhao, Tonglong; Yu, Chengxin
2018-01-01
This study adopts digital photography to monitor bridge dynamic deflection in vibration. Digital photography used in this study is based on PST-TBPM (photographing scale transformation-time baseline parallax method). Firstly, a digital camera is used to monitor the bridge in static as a zero image. Then, the digital camera is used to monitor the bridge in vibration every three seconds as the successive images. Based on the reference system, PST-TBPM is used to calculate the images to obtain the bridge dynamic deflection in vibration. Results show that the average measurement accuracies are 0.615 pixels and 0.79 pixels in X and Z direction. The maximal deflection of the bridge is 7.14 pixels. PST-TBPM is valid in solving the problem-the photographing direction not perpendicular to the bridge. Digital photography used in this study can assess the bridge health through monitoring the bridge dynamic deflection in vibration. The deformation trend curves depicted over time also can warn the possible dangers.
Directory of Open Access Journals (Sweden)
Zhu Dapeng
2015-01-01
Full Text Available Presently, foundation pit support structures are generally regarded as the temporary structures and the impact of vibration loads is often overlooked. As opposed to static and seismic loads, the vibration loads of subway trains are a type of cyclic load with a relatively long duration of action and a definite cycle; it is of great importance for the design of foundation pit support structures to correctly evaluate the impact of subway train vibrations on deep foundation pit and support works. In this paper, a dynamic three-dimensional numerical model is built that considers the vibration load of subway trains on the basis of the static numerical model for deep foundation pit support structures and simplified train loads to study the impact of train vibrations on deep foundation pit and permanent support structures. Studies have shown that the dynamic response of surface displacement mainly occurs in the early period of dynamic load, the vibration load of subway trains has little impact on ground subsidence, the support pile structure is in an elastic state during dynamic response under the action of subway train vibrations, and the action of train vibration loads is inimical to the safety of foundation pit support structures and should be closely studied.
Dynamics of Wetting of Ultra Hydrophobic Surfaces
Mohammad Karim, Alireza; Kim, Jeong-Hyun; Rothstein, Jonathan; Kavehpour, Pirouz; Mechanical and Industrial Engineering, University of Massachusetts, Amherst Collaboration
2013-11-01
Controlling the surface wettability of hydrophobic and super hydrophobic surfaces has extensive industrial applications ranging from coating, painting and printing technology and waterproof clothing to efficiency increase in power and water plants. This requires enhancing the knowledge about the dynamics of wetting on these hydrophobic surfaces. We have done experimental investigation on the dynamics of wetting on hydrophobic surfaces by looking deeply in to the dependency of the dynamic contact angles both advancing and receding on the velocity of the three-phase boundary (Solid/Liquid/Gas interface) using the Wilhelmy plate method with different ultra-hydrophobic surfaces. Several fluids with different surface tension and viscosity are used to study the effect of physical properties of liquids on the governing laws.
Ab initio lattice dynamics of metal surfaces
International Nuclear Information System (INIS)
Heid, R.; Bohnen, K.-P.
2003-01-01
Dynamical properties of atoms on surfaces depend sensitively on their bonding environment and thus provide valuable insight into the local geometry and chemical binding at the boundary of a solid. Density-functional theory provides a unified approach to the calculation of structural and dynamical properties from first principles. Its high accuracy and predictive power for lattice dynamical properties of semiconductor surfaces has been demonstrated in a previous article by Fritsch and Schroeder (Phys. Rep. 309 (1999) 209). In this report, we review the state-of-the-art of these ab initio approaches to surface dynamical properties of metal surfaces. We give a brief introduction to the conceptual framework with focus on recent advances in computational procedures for the ab initio linear-response approach, which have been a prerequisite for an efficient treatment of surface dynamics of noble and transition metals. The discussed applications to clean and adsorbate-covered surfaces demonstrate the high accuracy and reliability of this approach in predicting detailed microscopic properties of the phonon dynamics for a wide range of metallic surfaces
Random Vibration and Dynamic Analysis of a Planetary Gear Train in a Wind Turbine
Directory of Open Access Journals (Sweden)
Jianming Yang
2016-01-01
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.
Causal Dynamics of Discrete Surfaces
Directory of Open Access Journals (Sweden)
Pablo Arrighi
2014-03-01
Full Text Available We formalize the intuitive idea of a labelled discrete surface which evolves in time, subject to two natural constraints: the evolution does not propagate information too fast; and it acts everywhere the same.
Molecular rotation-vibration dynamics of low-symmetric hydrate crystal in the terahertz region.
Fu, Xiaojian; Wu, Hongya; Xi, Xiaoqing; Zhou, Ji
2014-01-16
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.
Vibration attenuation and shape control of surface mounted, embedded smart beam
Directory of Open Access Journals (Sweden)
Vivek Rathi
Full Text Available Active Vibration Control (AVC using smart structure is used to reduce the vibration of a system by automatic modification of the system structural response. AVC is widely used, because of its wide and broad frequency response range, low additional mass, high adaptability and good efficiency. A lot of research has been done on Finite Element (FE models for AVC based on Euler Bernoulli Beam Theory (EBT. In the present work Timoshenko Beam Theory (TBT is used to model a smart cantilever beam with surface mounted sensors / actuators. A Periodic Output Feedback (POF Controller has been designed and applied to control the first three modes of vibration of a flexible smart cantilever beam. The difficulties encountered in the usage of surface mounted piezoelectric patches in practical situations can be overcome by the use of embedded shear sensors / actuators. A mathematical model of a smart cantilever beam with embedded shear sensors and actuators is developed. A POF Controller has been designed and applied to control of vibration of a flexible smart cantilever beam and effect of actuator location on the performance of the controller is investigated. The mathematical modeling and control of a Multiple Input multiple Output (MIMO systems with two sensors and two actuators have also been considered.
Characterizing heterogeneous dynamics at hydrated electrode surfaces
Willard, Adam P.; Limmer, David T.; Madden, Paul A.; Chandler, David
2013-05-01
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that are standard tools for considering glassy systems. Specifically, we carry out an analysis in terms of mobility fields and distributions of persistence times and exchange times. In so doing, we show that dynamics in these systems is facilitated by transient disorder in frustrated two-dimensional hydrogen bonding networks. The frustration is the result of unfavorable geometry imposed by strong metal-water bonding. The geometry depends upon the structure of the underlying metal surface. Dynamic heterogeneity of water on the Pt 111 surface is therefore qualitatively different than that for water on the Pt 100 surface. In both cases, statistics of this ad-layer dynamic heterogeneity responds asymmetrically to applied voltage.
Characterizing heterogeneous dynamics at hydrated electrode surfaces.
Willard, Adam P; Limmer, David T; Madden, Paul A; Chandler, David
2013-05-14
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that are standard tools for considering glassy systems. Specifically, we carry out an analysis in terms of mobility fields and distributions of persistence times and exchange times. In so doing, we show that dynamics in these systems is facilitated by transient disorder in frustrated two-dimensional hydrogen bonding networks. The frustration is the result of unfavorable geometry imposed by strong metal-water bonding. The geometry depends upon the structure of the underlying metal surface. Dynamic heterogeneity of water on the Pt 111 surface is therefore qualitatively different than that for water on the Pt 100 surface. In both cases, statistics of this ad-layer dynamic heterogeneity responds asymmetrically to applied voltage.
Directory of Open Access Journals (Sweden)
V. K. Sheleh
2015-01-01
Full Text Available The paper considers a process of turning structural steel with asymmetric tool vibrations directed along feeding. Asymmetric vibrations characterized by asymmetry coefficient of vibration cycle, their frequency and amplitude are additionally transferred to the tool in the turning process with the purpose to crush chips. Conditions of stable chip breaking and obtaining optimum dimensions of chip elements have been determined in the paper. In order to reduce a negative impact of the vibration amplitude on a cutting process and quality of the machined surfaces machining must be carried out with its minimum value. In this case certain ratio of the tool vibration frequency to the work-piece rotation speed has been ensured in the paper. A formula has been obtained for calculation of this ratio with due account of the expected length of chip elements and coefficient of vibration cycle asymmetry.Influence of the asymmetric coefficient of the tool vibration cycle on roughness of the machined surfaces and cutting tool wear has been determined in the paper. According to the results pertaining to machining of work-pieces made of 45 and ШХ15 steel the paper presents mathematical relationships of machined surface roughness with cutting modes and asymmetry coefficient of tool vibration cycle. Tool feeding being one of the cutting modes exerts the most significant impact on the roughness value and increase of the tool feeding entails increase in roughness. Reduction in coefficient of vibration cycle asymmetry contributes to surface roughness reduction. However, the cutting tool wear occurs more intensive. Coefficient of the vibration cycle asymmetry must be increased in order to reduce wear rate. Therefore, the choice of the coefficient of the vibration cycle asymmetry is based on the parameters of surface roughness which must be obtained after machining and intensity of tool wear rate.The paper considers a process of turning structural steel with asymmetric
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.
International Nuclear Information System (INIS)
Schröter, M.; Ivanov, S.D.; Schulze, J.; Polyutov, S.P.; Yan, Y.; Pullerits, T.; Kühn, O.
2015-01-01
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
Effect of Space Vehicle Structure Vibration on Control Moment Gyroscope Dynamics
Dobrinskaya, Tatiana
2008-01-01
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
Cheng Guan; Houjiang Zhang; Lujing Zhou; Xiping Wang
2015-01-01
A vibration testing method based on free vibration theory in a ââfreeâfreeâ 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...
Long-Range Vibrational Dynamics Are Directed by Watson-Crick Base Pairing in Duplex DNA.
Hithell, Gordon; Shaw, Daniel J; Donaldson, Paul M; Greetham, Gregory M; Towrie, Michael; Burley, Glenn A; Parker, Anthony W; Hunt, Neil T
2016-05-05
Ultrafast two-dimensional infrared (2D-IR) spectroscopy of a 15-mer A-T DNA duplex in solution has revealed structure-dependent vibrational coupling and energy transfer processes linking bases with the sugar-phosphate backbone. Duplex melting induces significant changes in the positions of off-diagonal peaks linking carbonyl and ring-stretching vibrational modes of the adenine and thymine bases with vibrations of the phosphate group and phosphodiester linkage. These indicate that Watson-Crick hydrogen bonding and helix formation lead to a unique vibrational coupling arrangement of base vibrational modes with those of the phosphate unit. On the basis of observations from time-resolved 2D-IR data, we conclude that rapid energy transfer processes occur between base and backbone, mediated by additional modes located on the deoxyribose moiety within the same nucleotide. These relaxation dynamics are insensitive to duplex melting, showing that efficient intramolecular energy relaxation to the solvent via the phosphate groups is the key to excess energy dissipation in both single- and double-stranded DNA.
Meer, David W.; Lewandowski, Edward J.
2010-01-01
The U.S. Department of Energy (DOE), Lockheed Martin Corporation (LM), and NASA Glenn Research Center (GRC) have been developing the Advanced Stirling Radioisotope Generator (ASRG) for use as a power system for space science missions. As part of the extended operation testing of this power system, the Advanced Stirling Convertors (ASC) at NASA GRC undergo a vibration test sequence intended to simulate the vibration history that an ASC would experience when used in an ASRG for a space mission. During these tests, a data system collects several performance-related parameters from the convertor under test for health monitoring and analysis. Recently, an additional sensor recorded the slip table position during vibration testing to qualification level. The System Dynamic Model (SDM) integrates Stirling cycle thermodynamics, heat flow, mechanical mass, spring, damper systems, and electrical characteristics of the linear alternator and controller. This Paper presents a comparison of the performance of the ASC when exposed to vibration to that predicted by the SDM when exposed to the same vibration.
Directory of Open Access Journals (Sweden)
Zhongsheng Chen
2016-01-01
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.
Dynamic characteristics of heterogeneous media in vibrational and wave processes
International Nuclear Information System (INIS)
Fedotovskij, V.S.; Sinyavskij, V.F.; Terenik, L.V.; Spirov, V.S.; Kokorev, B.V.
1986-01-01
The complex mechanic systems involving a great quantity of the same type elements, in particular, the rod systems flowed around by the one- or two-phase flow are considered as the two- or three-phase heterogeneous media with certain effective properties. Some recommendations for calculating effective properties and determining those on a base of the dynamic characteristics of various heterogeneous systems are given. (author)
Application of ESPI techniques for the study of dynamic vibrations
Krupka, Rene
2004-06-01
Full field optical measurement techniques have already entered into various fields of industrial applications covering static as well as dynamic phenomena. The electronic speckle pattern interferometry (ESPI) allows the non contact, sensitive and three dimensional measurement of displacements in the sub micron range of objects with dimensions from mm2 to m2. For dynamic and transient phenomena, the use of pulsed laser have already been reported for various applications and successfully proven for the determination of the structural response of different components. In this paper we would like to present recent developments in the field of pulsed ESPI applications where emphasis is put onto the full field measurement result. The use of a completely computer controlled system allows easy access to mode shape characterization, deformation measurements and the characterization of transient events like shock wave propagation. Recent developments of the 3D-PulseESPI technique led to a very compact and complete system with improved characteristics regarding robustness and operation. The integrated design of the illumination laser and sensors for image acquisition allows easy aiming and adjustments with respect to the object of inspection. The laser is completely computer controlled which is advantageously used in a completely automatic brake squeal inspection system, which captures the squealing signal, automatically fires the laser and provides the complete deformation map of the component under test. Examples of recent applications in the field of dynamic structure response, with an emphasis in the field of automotive applications are given.
Meng, Deshan; Wang, Xueqian; Xu, Wenfu; Liang, Bin
2017-05-01
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.
Measurement of dynamic interaction between a vibrating fuel element and its support
Energy Technology Data Exchange (ETDEWEB)
Fisher, N.J.; Tromp, J.H.; Smith, B.A.W. [Atomic Energy of Canada Limited, Chalk River, Ontario (Canada). Chalk River Labs.
1996-12-01
Flow-induced vibration of CANDU{reg_sign} fuel can result in fretting damage of the fuel and its support. A WOrk-Rate Measuring Station (WORMS) was developed to measure the relative motion and contact forces between a vibrating fuel element and its support. The fixture consists of a small piece of support structure mounted on a micrometer stage. This arrangement permits position of the support relative to the fuel element to be controlled to within {+-} {micro}m. A piezoelectric triaxial load washer is positioned between the support and micrometer stage to measure contact forces, and a pair of miniature eddy-current displacement probes are mounted on the stage to measure fuel element-to-support relative motion. WORMS has been utilized to measure dynamic contact forces, relative displacements and work-rates between a vibrating fuel element and its support. For these tests, the fuel element was excited with broadband random force excitation to simulate flow-induced vibration due to axial flow. The relationship between fuel element-to-support gap or preload (i.e., interference or negative gap) and dynamic interaction (i.e., relative motion, contact forces and work-rates) was derived. These measurements confirmed numerical simulations of in-reactor interaction predicted earlier using the VIBIC code.
Hu, Zhan; Zheng, Gangtie
2016-08-01
A combined analysis method is developed in the present paper for studying the dynamic properties of a type of geometrically nonlinear vibration isolator, which is composed of push-pull configuration rings. This method combines the geometrically nonlinear theory of curved beams and the Harmonic Balance Method to overcome the difficulty in calculating the vibration and vibration transmissibility under large deformations of the ring structure. Using the proposed method, nonlinear dynamic behaviors of this isolator, such as the lock situation due to the coulomb damping and the usual jump resulting from the nonlinear stiffness, can be investigated. Numerical solutions based on the primary harmonic balance are first verified by direct integration results. Then, the whole procedure of this combined analysis method is demonstrated and validated by slowly sinusoidal sweeping experiments with different amplitudes of the base excitation. Both numerical and experimental results indicate that this type of isolator behaves as a hardening spring with increasing amplitude of the base excitation, which makes it suitable for isolating both steady-state vibrations and transient shocks.
Free vibration of functionally graded beams and frameworks using the dynamic stiffness method
Banerjee, J. R.; Ananthapuvirajah, A.
2018-05-01
The free vibration analysis of functionally graded beams (FGBs) and frameworks containing FGBs is carried out by applying the dynamic stiffness method and deriving the elements of the dynamic stiffness matrix in explicit algebraic form. The usually adopted rule that the material properties of the FGB vary continuously through the thickness according to a power law forms the fundamental basis of the governing differential equations of motion in free vibration. The differential equations are solved in closed analytical form when the free vibratory motion is harmonic. The dynamic stiffness matrix is then formulated by relating the amplitudes of forces to those of the displacements at the two ends of the beam. Next, the explicit algebraic expressions for the dynamic stiffness elements are derived with the help of symbolic computation. Finally the Wittrick-Williams algorithm is applied as solution technique to solve the free vibration problems of FGBs with uniform cross-section, stepped FGBs and frameworks consisting of FGBs. Some numerical results are validated against published results, but in the absence of published results for frameworks containing FGBs, consistency checks on the reliability of results are performed. The paper closes with discussion of results and conclusions.
Dynamic Factor Models for the Volatility Surface
DEFF Research Database (Denmark)
van der Wel, Michel; Ozturk, Sait R.; Dijk, Dick van
The implied volatility surface is the collection of volatilities implied by option contracts for different strike prices and time-to-maturity. We study factor models to capture the dynamics of this three-dimensional implied volatility surface. Three model types are considered to examine desirable...
3-D numerical simulation on the vibration of liquid sodium's free surface in sodium pool of FBR
International Nuclear Information System (INIS)
Han Biao; Yao Zhaohui; Ye Hongkai; Wang Xuefang
1997-01-01
This paper succeeds in simulating three-dimensional incompressible flows with free surface, complicated in-flow and out-flow boundary conditions and internal obstacles, and also can treat these fluid flows in arbitrary shape vessel using a partial cell. According to all kinds of the element influencing the free surface's vibration in sodium pool it may give the various wave's form, the highest and lowest position, and the amount of the vibration. This paper introduces the brief principle of VOF numerical method, develops the computational program based on NASA-VOF3D, provides some results about the free surface's vibration in sodium pool of FBR
Directory of Open Access Journals (Sweden)
Tsuyoshi Kojima
Full Text Available Because the vocal folds undergo repeated trauma during continuous cycles of vibration, the epithelium is routinely susceptible to damage during phonation. Excessive and prolonged vibration exposure is considered a significant predisposing factor in the development of vocal fold pathology. The purpose of the present study was to quantify the extent of epithelial surface damage following increased time and magnitude doses of vibration exposure using an in vivo rabbit phonation model. Forty-five New Zealand white breeder rabbits were randomized to nine groups and received varying phonation time-doses (30, 60, or 120 minutes and magnitude-doses (control, modal intensity phonation, or raised intensity phonation of vibration exposure. Scanning electron microscopy and transmission electron microscopy was used to quantify the degree of epithelial surface damage. Results revealed a significant reduction in microprojection density, microprojection height, and depth of the epithelial surface with increasing time and phonation magnitudes doses, signifying increased epithelial surface damage risk with excessive and prolonged vibration exposure. Destruction to the epithelial cell surface may provide significant insight into the disruption of cell function following prolonged vibration exposure. One important goal achieved in the present study was the quantification of epithelial surface damage using objective imaging criteria. These data provide an important foundation for future studies of long-term tissue recovery from excessive and prolonged vibration exposure.
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
2010-01-01
of the oscillations of the vibrating horizontal surface determine the direction in which the liquid is pumped. In addition, the size of the gap is also a relevant factor, which has to be significantly small. The carried out numerical simulations show that the Lagrangian excess pressure and the density of linear......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...
Effects of quadriceps strength after static and dynamic whole-body vibration exercise.
Bush, Jill A; Blog, Gabriel L; Kang, Jie; Faigenbaum, Avery D; Ratamess, Nicholas A
2015-05-01
Numerous studies have shown performance benefits including whole-body vibration (WBV) as a training modality or an acute exercise protocol when used as a component of the resistance training program. Some studies have indicated that performing dynamic exercises as compared with static position exercises while exposed to WBV might be beneficial; however, evidence is lacking. Thus, the purpose of this study was to determine if an acute bout of dynamic versus static squats performed during WBV results in increase in quadriceps force production by means of dynamic isokinetic knee extension and flexion exercise. Nonresistance-trained healthy young men and women (N = 21) of 18-25 years participated in 4 protocols with 2-week rest in-between. Protocol 1 consisted of 5 sets of 10 dynamic squats without vibration; Protocol 2: 5 sets of 30-second static squats without vibration; Protocol 3: 5 sets of 10 dynamic squats with 30-Hz WBV for a total of 2.5 minutes; and Protocol 4: 5 sets of 30-second static squats with 30-Hz WBV for a total of 2.5 minutes. Prestrength tests (1 set of 4 repetitions at 100° · s(-1) for the knee extension exercise) was performed within 5 minutes of starting each protocol, and poststrength testing was performed within 1 minute of completing each protocol. Strength outcomes were analyzed by repeated measures analysis of variance with a significance level set at p ≤ 0.05. A significant decrease in strength was observed after dynamic and static squats without WBV (p = 0.002); an increase in strength after dynamic squats with WBV (p = 0.003); and a decrease in strength after static squats with WBV (p = 0.003). The inclusion of WBV to dynamic resistance exercise can be an added modality to increase strength. Whole-body vibration can have varied effects in altering muscle strength in untrained individuals according to the type of resistance training performed. As a dynamic squat with WBV seems to immediately potentiate neuromuscular functioning, the
Nonlinear normal vibration modes in the dynamics of nonlinear elastic systems
International Nuclear Information System (INIS)
Mikhlin, Yu V; Perepelkin, N V; Klimenko, A A; Harutyunyan, E
2012-01-01
Nonlinear normal modes (NNMs) are a generalization of the linear normal vibrations. By the Kauderer-Rosenberg concept in the regime of the NNM all position coordinates are single-values functions of some selected position coordinate. By the Shaw-Pierre concept, the NNM is such a regime when all generalized coordinates and velocities are univalent functions of a couple of dominant (active) phase variables. The NNMs approach is used in some applied problems. In particular, the Kauderer-Rosenberg NNMs are analyzed in the dynamics of some pendulum systems. The NNMs of forced vibrations are investigated in a rotor system with an isotropic-elastic shaft. A combination of the Shaw-Pierre NNMs and the Rauscher method is used to construct the forced NNMs and the frequency responses in the rotor dynamics.
Torsional vibration of crankshaft in an engine propeller nonlinear dynamical system
Zhang, X.; Yu, S. D.
2009-01-01
Theoretical and experimental studies on torsional vibration of an aircraft engine-propeller system are presented in this paper. Two system models—a rigid body model and a flexible body model, are developed for predicting torsional vibrations of the crankshaft under different engine powers and propeller pitch settings. In the flexible body model, the distributed torsional flexibility and mass moment of inertia of the crankshaft are considered using the finite element method. The nonlinear autonomous equations of motion for the engine-propeller dynamical system are established using the augmented Lagrange equations, and solved using the Runge-Kutta method after a degrees of freedom reduction scheme is applied. Experiments are carried out on a three-cylinder four-stroke engine. Both theoretical and experimental studies reveal that the crankshaft flexibility has significant influence on the system dynamical behavior.
International Nuclear Information System (INIS)
Kim, Sang-Myeong; Kim, Heungseob; Boo, Kwangsuck; Brennan, Michael J
2013-01-01
This paper describes an experimental study into the vibration control of a servo system comprising a servo motor and a flexible manipulator. Two modes of the system are controlled by using the servo motor and an accelerometer attached to the tip of the flexible manipulator. The control system is thus non-collocated. It consists of two electrical dynamic absorbers, each of which consists of a modal filter and, in case of an out-of-phase mode, a phase inverter. The experimental results show that each absorber acts as a mechanical dynamic vibration absorber attached to each mode and significantly reduces the settling time for the system response to a step input. (technical note)
Vibration detection with 100 Hz GPS PVAT during a dynamic flight
Bischof, Christian; Schön, Steffen
2017-06-01
This investigation gives insights into real 100 Hz GPS velocity and acceleration estimates from a position, velocity, acceleration and time (PVAT) extended Kalman filter (EKF) during a highly dynamic flight trial with a Dornier Do 128-6 aircraft. We investigated the accelerations during take-off, landing and wing shaking manoeuvres in order to compare the vibration behaviour of the given aircraft determined by means of GPS against an onboard IMU. We found that 100 Hz GPS acceleration is useful for characterising vibrations and giving valuable insights during highly dynamic flights. Potential latency of 0.12 s and amplitude misestimation of up to 80% w.r.t. the reference amplitude occur that should be determined beforehand in order to correctly interpret the results.
OH vibrational activation and decay dynamics of CH4-OH entrance channel complexes
International Nuclear Information System (INIS)
Wheeler, Martyn D.; Tsiouris, Maria; Lester, Marsha I.; Lendvay, Gyoergy
2000-01-01
Infrared spectroscopy has been utilized to examine the structure and vibrational decay dynamics of CH 4 -OH complexes that have been stabilized in the entrance channel to the CH 4 +OH hydrogen abstraction reaction. Rotationally resolved infrared spectra of the CH 4 -OH complexes have been obtained in the OH fundamental and overtone regions using an IR-UV (infrared-ultraviolet) double-resonance technique. Pure OH stretching bands have been identified at 3563.45(5) and 6961.98(4) cm-1 (origins), along with combination bands involving the simultaneous excitation of OH stretching and intermolecular bending motions. The infrared spectra exhibit extensive homogeneous broadening arising from the rapid decay of vibrationally activated CH 4 -OH complexes due to vibrational relaxation and/or reaction. Lifetimes of 38(5) and 25(3) ps for CH 4 -OH prepared with one and two quanta of OH excitation, respectively, have been extracted from the infrared spectra. The nascent distribution of the OH products from vibrational predissociation has been evaluated by ultraviolet probe laser-induced fluorescence measurements. The dominant inelastic decay channel involves the transfer of one quantum of OH stretch to the pentad of CH 4 vibrational states with energies near 3000 cm-1. The experimental findings are compared with full collision studies of vibrationally excited OH with CH 4 . In addition, ab initio electronic structure calculations have been carried out to elucidate the minimum energy configuration of the CH 4 -OH complex. The calculations predict a C 3v geometry with the hydrogen of OH pointing toward one of four equivalent faces of the CH 4 tetrahedron, consistent with the analysis of the experimental infrared spectra. (c) 2000 American Institute of Physics
Vibrational dynamics and heat capacity of polyglycine I.
Porwal, Vikas; Misra, Radha Mohan; Tandon, Poonam; Gupta, Vishwambhar Dayal
2004-02-01
Earlier works on polyglycine I suffer from several infirmities, such as the dynamic methylene group being replaced by a mass unit and the use of poorly resolved inelastic neutron spectra, which have resulted in wrong assignments and imprecise profile of dispersion curves. In addition, the density-of-states and heat capacity variation as a function of temperature are being reported for the first time. The heat capacity is in good agreement with the measurements reported earlier by Roles and Wunderlich within a certain range (230-350 K). Deviations set in beyond this could be due to the presence of two crystalline states (I and II) in the sample used for the heat capacity measurements.
Static and dynamic stability of pneumatic vibration isolators and systems of isolators
Ryaboy, Vyacheslav M.
2014-01-01
Pneumatic vibration isolation is the most widespread effective method for creating vibration-free environments that are vital for precise experiments and manufacturing operations in optoelectronics, life sciences, microelectronics, nanotechnology and other areas. The modeling and design principles of a dual-chamber pneumatic vibration isolator, basically established a few decades ago, continue to attract attention of researchers. On the other hand, behavior of systems of such isolators was never explained in the literature in sufficient detail. This paper covers a range of questions essential for understanding the mechanics of pneumatic isolation systems from both design and application perspectives. The theory and a model of a single standalone isolator are presented in concise form necessary for subsequent analysis. Then the dynamics of a system of isolators supporting a payload is considered with main attention directed to two aspects of their behavior: first, the static stability of payloads with high positions of the center of gravity; second, dynamic stability of the feedback system formed by mechanical leveling valves. The direct method of calculating the maximum stable position of the center of gravity is presented and illustrated by three-dimensional stability domains; analytic formulas are given that delineate these domains. A numerical method for feedback stability analysis of self-leveling valve systems is given, and the results are compared with the analytical estimates for a single isolator. The relation between the static and dynamic phenomena is discussed.
Dynamics Analysis and Experiment of Vibrating Screen for Asphalt Mixing Equipment
Directory of Open Access Journals (Sweden)
He ZHAO-XIA
2014-04-01
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.
Zhou, Shihua; Song, Guiqiu; Sun, Maojun; Ren, Zhaohui; Wen, Bangchun
2018-01-01
In order to analyze the nonlinear dynamics and stability of a novel design for the monowheel inclined vehicle-vibration platform coupled system (MIV-VPCS) with intermediate nonlinearity support subjected to a harmonic excitation, a multi-degree of freedom lumped parameter dynamic model taking into account the dynamic interaction of the MIV-VPCS with quadratic and cubic nonlinearities is presented. The dynamical equations of the coupled system are derived by applying the displacement relationship, interaction force relationship at the contact position and Lagrange's equation, which are further discretized into a set of nonlinear ordinary differential equations with coupled terms by Galerkin's truncation. Based on the mathematical model, the coupled multi-body nonlinear dynamics of the vibration system is investigated by numerical method, and the parameters influences of excitation amplitude, mass ratio and inclined angle on the dynamic characteristics are precisely analyzed and discussed by bifurcation diagram, Largest Lyapunov exponent and 3-D frequency spectrum. Depending on different ranges of system parameters, the results show that the different motions and jump discontinuity appear, and the coupled system enters into chaotic behavior through different routes (period-doubling bifurcation, inverse period-doubling bifurcation, saddle-node bifurcation and Hopf bifurcation), which are strongly attributed to the dynamic interaction of the MIV-VPCS. The decreasing excitation amplitude and inclined angle could reduce the higher order bifurcations, and effectively control the complicated nonlinear dynamic behaviors under the perturbation of low rotational speed. The first bifurcation and chaotic motion occur at lower value of inclined angle, and the chaotic behavior lasts for larger intervals with higher rotational speed. The investigation results could provide a better understanding of the nonlinear dynamic behaviors for the dynamic interaction of the MIV-VPCS.
The dance of molecules: new dynamical perspectives on highly excited molecular vibrations.
Kellman, Michael E; Tyng, Vivian
2007-04-01
At low energies, molecular vibrational motion is described by the normal modes model. This model breaks down at higher energy, with strong coupling between normal modes and onset of chaotic dynamics. New anharmonic modes are born in bifurcations, or branchings of the normal modes. Knowledge of these new modes is obtained through the window of frequency-domain spectroscopy, using techniques of nonlinear classical dynamics. It may soon be possible to "watch" molecular rearrangement reactions spectroscopically. Connections are being made with reaction rate theories, condensed phase systems, and motions of electrons in quantum dots.
Atomic probes of surface structure and dynamics
International Nuclear Information System (INIS)
Heller, E.J.; Jonsson, H.
1992-01-01
Progress for the period Sept. 15, 1992 to Sept. 14, 1993 is discussed. Semiclassical methods that will allow much faster and more accurate three-dimensional atom--surface scattering calculations, both elastic and inelastic, are being developed. The scattering of He atoms from buckyballs is being investigated as a test problem. Somewhat more detail is given on studies of He atom scattering from defective Pt surfaces. Molecular dynamics simulations of He + and Ar + ion sputtering of Pt surfaces are also being done. He atom scattering from Xe overlayers on metal surfaces and the thermalized dissociation of H 2 on Cu(110) are being studied. (R.W.R.) 64 refs
Takayanagi, Toshiyuki; Suzuki, Kento; Yoshida, Takahiko; Kita, Yukiumi; Tachikawa, Masanori
2017-05-01
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.
Functional dynamics of cell surface membrane proteins.
Nishida, Noritaka; Osawa, Masanori; Takeuchi, Koh; Imai, Shunsuke; Stampoulis, Pavlos; Kofuku, Yutaka; Ueda, Takumi; Shimada, Ichio
2014-04-01
Cell surface receptors are integral membrane proteins that receive external stimuli, and transmit signals across plasma membranes. In the conventional view of receptor activation, ligand binding to the extracellular side of the receptor induces conformational changes, which convert the structure of the receptor into an active conformation. However, recent NMR studies of cell surface membrane proteins have revealed that their structures are more dynamic than previously envisioned, and they fluctuate between multiple conformations in an equilibrium on various timescales. In addition, NMR analyses, along with biochemical and cell biological experiments indicated that such dynamical properties are critical for the proper functions of the receptors. In this review, we will describe several NMR studies that revealed direct linkage between the structural dynamics and the functions of the cell surface membrane proteins, such as G-protein coupled receptors (GPCRs), ion channels, membrane transporters, and cell adhesion molecules. Copyright © 2013 Elsevier Inc. All rights reserved.
International Nuclear Information System (INIS)
Chun-Yu, Zhao; Yi-Min, Zhang; Bang-Chun, Wen
2010-01-01
We derive the non-dimensional coupling equation of two exciters, including inertia coupling, stiffness coupling and load coupling. The concept of general dynamic symmetry is proposed to physically explain the synchronisation of the two exciters, which stems from the load coupling that produces the torque of general dynamic symmetry to force the phase difference between the two exciters close to the angle of general dynamic symmetry. The condition of implementing synchronisation is that the torque of general dynamic symmetry is greater than the asymmetric torque of the two motors. A general Lyapunov function is constructed to derive the stability condition of synchronisation that the non-dimensional inertia coupling matrix is positive definite and all its elements are positive. Numeric results show that the structure of the vibrating system can guarantee the stability of synchronisation of the two exciters, and that the greater the distances between the installation positions of the two exciters and the mass centre of the vibrating system are, the stronger the ability of general dynamic symmetry is
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
Surface-Assisted Dynamic Search Processes.
Shin, Jaeoh; Kolomeisky, Anatoly B
2018-03-01
Many chemical and biological systems exhibit intermittent search phenomena when participating particles alternate between dynamic regimes with different dimensionalities. Here we investigate theoretically a dynamic search process of finding a small target on a two-dimensional surface starting from a bulk solution, which is an example of such an intermittent search process. Both continuum and discrete-state stochastic descriptions are developed. It is found that depending on the scanning length λ, which describes the area visited by the reacting molecule during one search cycle, the system can exhibit three different search regimes: (i) For small λ values, the reactant finds the target mostly via three-dimensional bulk diffusion; (ii) for large λ values, the reactant molecule associates to the target mostly via surface diffusion; and (iii) for intermediate λ values, the reactant reaches the target via a combination of three-dimensional and two-dimensional search cycles. Our analysis also shows that the mean search times have different scalings as a function of the size of the surface segment depending on the nature of the dynamic search regime. Search dynamics are also sensitive to the position of the target for large scanning lengths. In addition, it is argued that the continuum description underestimates mean search times and does not always correctly describe the most optimal conditions for the surface-assisted dynamic processes. The importance of our findings for real natural systems is discussed.
Tachikawa, Hiroto
2017-06-30
Reactions of water dimer cation (H2O)2+ following ionization have been investigated by means of a direct ab initio molecular dynamics method. In particular, the effects of zero point vibration and zero point energy (ZPE) on the reaction mechanism were considered in this work. Trajectories were run on two electronic potential energy surfaces (PESs) of (H2O)2+: ground state ( 2 A″-like state) and the first excited state ( 2 A'-like state). All trajectories on the ground-state PES lead to the proton-transferred product: H 2 O + (Wd)-H 2 O(Wa) → OH(Wd)-H 3 O + (Wa), where Wd and Wa refer to the proton donor and acceptor water molecules, respectively. Time of proton transfer (PT) varied widely from 15 to 40 fs (average time of PT = 30.9 fs). The trajectories on the excited-state PES gave two products: an intermediate complex with a face-to-face structure (H 2 O-OH 2 ) + and a PT product. However, the proton was transferred to the opposite direction, and the reverse PT was found on the excited-state PES: H 2 O(Wd)-H 2 O + (Wa) → H 3 O + (Wd)-OH(Wa). This difference occurred because the ionizing water molecule in the dimer switched between the ground and excited states. The reaction mechanism of (H2O)2+ and the effects of ZPE are discussed on the basis of the results. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Schwenke, David W.; Truhlar, Donald G.
1988-04-01
We present new ab initio calculations of the HF-HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed to be efficient to evaluate and to provide an especially faithful account of the forces along the vibrational coordinates. We use the new potential for two sets of quantal scattering calculations for collisions in three dimensions with total angular momentum zero. First we test that the angular harmonic representation of the anisotropy is adequate by comparing quantal rigid rotator calculations to those carried out for potentials involving higher angular harmonics and for which the expansion in angular harmonics is systematically increased to convergence. Then we carry out large-scale quantal calculations of vibration-vibration energy transfer including the coupling of both sets of vibrational and rotational coordinates. These calculations indicate that significant rotational energy transfer accompanies the vibration-to-vibration energy transfer process.
Surface dynamics of micellar diblock copolymer films
Song, Sanghoon; Cha, Wonsuk; Kim, Hyunjung; Jiang, Zhang; Narayanan, Suresh
2011-03-01
We studied the structure and surface dynamics of poly(styrene)-b-poly(dimethylsiloxane) (PS-b-PDMS) diblock copolymer films with micellar PDMS surrounded by PS shells. By `in-situ' high resolution synchrotron x-ray reflectivity and diffuse scattering, we obtained exact thickness, electron density and surface tension. A segregation layer near the top surface was appeared with increasing temperature Surface dynamics were measured as a function of film thickness and temperature by x-ray photon correlation spectroscopy. The best fit to relaxation time constants as a function of in-plane wavevectors were analyzed with a theory based on capillary waves with hydrodynamics with bilayer model Finally the viscosities for the top segregated layer as well as for the bottom layer are obtained at given temperatures This work was supported by National Research Foundation of Korea (R15-2008-006-01001-0), Seoul Research and Business Development Program (10816), and Sogang University Research Grant (2010).
Xu, Tengfei; Castel, Arnaud
2016-04-01
In this paper, a model, initially developed to calculate the stiffness of cracked reinforced concrete beams under static loading, is used to assess the dynamic stiffness. The model allows calculating the average inertia of cracked beams by taking into account the effect of bending cracks (primary cracks) and steel-concrete bond damage (i.e. interfacial microcracks). Free and forced vibration experiments are used to assess the performance of the model. The respective influence of bending cracks and steel-concrete bond damage on both static and dynamic responses is analyzed. The comparison between experimental and simulated deflections confirms that the effects of both bending cracks and steel-concrete bond loss should be taken into account to assess reinforced concrete stiffness under service static loading. On the contrary, comparison of experimental and calculated dynamic responses reveals that localized steel-concrete bond damages do not influence significantly the dynamic stiffness and the fundamental frequency.
Interaction of low energy electrons with surface lattice vibrations. Final report
International Nuclear Information System (INIS)
Tong, S.Y.
1984-01-01
In carrying out the DOE contract, we have succeeded in constructing a new microscopic theory, with multiple scattering, for the inelastic scattering of electrons by surface vibrations. We have applied the theory to detailed studies of angle and energy variations of the inelastic cross-section for two important systems in surface physics: carbon monoxide molecules adsorbed on the (100) surface of a nickel crystal, and hydrogen atoms adsorbed on a reconstructed tungsten (100) surface. These calculations have outlined general trends that we expect to apply to a wide variety of systems. Also, we have discovered a series of new selection rules that apply to off-specular scattering. Particularly interesting are pseudo-selection rules which are not group theoretical in origin, but approximate statements that hold well when the electron scattering amplitude exhibits a slow energy variation. We have found and defined conditions for which these selection rules would hold and break down
International Nuclear Information System (INIS)
Fedotovskii, V.S.
1988-02-01
The vibration of tanks with liquid and non deformed cylindrical or spherical inclusions are considered. It is shown that for calculating dynamic characteristics of such systems it is advisable to use continual approach i.e. consider-heterogeneous media formed by liquid and weighted inclusions in it as homogeneous media with effective or vibroreological properties. On the base of the problem on vibrations of the tank, containing liquid and localized inclusions, rod assemblies vibrations are considered and relationships for the added mass and resistance coefficient determining dynamic characteristics of such systems are obtained. Considered are also liquid tank vibrations containing spherical inclusions. The results obtained are used for calculating dynamic characteristics of two-phase flow pipelines at bubble and annular flow mode. The theoretical relationships are compared with available experimental data [fr
Ribonuclease S dynamics measured using a nitrile label with 2D IR vibrational echo spectroscopy.
Bagchi, Sayan; Boxer, Steven G; Fayer, Michael D
2012-04-05
A nitrile-labeled amino acid, p-cyanophenylalanine, is introduced near the active site of the semisynthetic enzyme ribonuclease S to serve as a probe of protein dynamics and fluctuations. Ribonuclease S is the limited proteolysis product of subtilisin acting on ribonuclease A, and consists of a small fragment including amino acids 1-20, the S-peptide, and a larger fragment including residues 21-124, the S-protein. A series of two-dimensional vibrational echo experiments performed on the nitrile-labeled S-peptide and the RNase S are described. The time-dependent changes in the two-dimensional infrared vibrational echo line shapes are analyzed using the center line slope method to obtain the frequency-frequency correlation function (FFCF). The observations show that the nitrile probe in the S-peptide has dynamics that are similar to, but faster than, those of the single amino acid p-cyanophenylalanine in water. In contrast, the dynamics of the nitrile label when the peptide is bound to form ribonuclease S are dominated by homogeneous dephasing (motionally narrowed) contributions with only a small contribution from very fast inhomogeneous structural dynamics. The results provide insights into the nature of the structural dynamics of the ribonuclease S complex. The equilibrium dynamics of the nitrile labeled S-peptide and the ribonuclease S complex are also investigated by molecular dynamics simulations. The experimentally determined FFCFs are compared to the FFCFs obtained from the molecular dynamics simulations, thereby testing the capacity of simulations to determine the amplitudes and time scales of protein structural fluctuations on fast time scales under thermal equilibrium conditions.
Identification of surface species by vibrational normal mode analysis. A DFT study
Zhao, Zhi-Jian; Genest, Alexander; Rösch, Notker
2017-10-01
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.
Influence of intra-pigment vibrations on dynamics of photosynthetic exciton.
Sato, Yoshihiro; Doolittle, Brian
2014-11-14
We have numerically investigated the effect of an underdamped intra-pigment vibrational mode on an exciton's quantum coherence and energy transfer efficiency. Our model describes a bacteriochlorophyll a pigment-protein dimer under the conditions at which photosynthetic energy transfer occurs. The dimer is modeled using a theoretical treatment of a vibronic exciton, and its dynamics are numerically analyzed using a non-Markovian and non-perturbative method. We examined the system's response to various values of the Huang-Rhys factor, site energy difference, reorganization energy, and reorganization energy difference. We found that the inclusion of the intra-pigment vibronic mode allows for long-lived oscillatory quantum coherences to occur. This excitonic coherence is robust against static site-energy disorder. The vibrational mode also promotes exciton transfer along the site-energy landscape thus improving the overall energy transfer efficiency.
Influence of intra-pigment vibrations on dynamics of photosynthetic exciton
International Nuclear Information System (INIS)
Sato, Yoshihiro; Doolittle, Brian
2014-01-01
We have numerically investigated the effect of an underdamped intra-pigment vibrational mode on an exciton's quantum coherence and energy transfer efficiency. Our model describes a bacteriochlorophyll a pigment-protein dimer under the conditions at which photosynthetic energy transfer occurs. The dimer is modeled using a theoretical treatment of a vibronic exciton, and its dynamics are numerically analyzed using a non-Markovian and non-perturbative method. We examined the system's response to various values of the Huang-Rhys factor, site energy difference, reorganization energy, and reorganization energy difference. We found that the inclusion of the intra-pigment vibronic mode allows for long-lived oscillatory quantum coherences to occur. This excitonic coherence is robust against static site-energy disorder. The vibrational mode also promotes exciton transfer along the site-energy landscape thus improving the overall energy transfer efficiency
Influence of intra-pigment vibrations on dynamics of photosynthetic exciton
Energy Technology Data Exchange (ETDEWEB)
Sato, Yoshihiro, E-mail: sato.yoshihiro77@nihon-u.ac.jp, E-mail: ysato.colby@gmail.com; Doolittle, Brian [Department of Physics and Astronomy, Colby College, Waterville, Maine 04901 (United States)
2014-11-14
We have numerically investigated the effect of an underdamped intra-pigment vibrational mode on an exciton's quantum coherence and energy transfer efficiency. Our model describes a bacteriochlorophyll a pigment-protein dimer under the conditions at which photosynthetic energy transfer occurs. The dimer is modeled using a theoretical treatment of a vibronic exciton, and its dynamics are numerically analyzed using a non-Markovian and non-perturbative method. We examined the system's response to various values of the Huang-Rhys factor, site energy difference, reorganization energy, and reorganization energy difference. We found that the inclusion of the intra-pigment vibronic mode allows for long-lived oscillatory quantum coherences to occur. This excitonic coherence is robust against static site-energy disorder. The vibrational mode also promotes exciton transfer along the site-energy landscape thus improving the overall energy transfer efficiency.
Energy Technology Data Exchange (ETDEWEB)
Mehralian, Fahimeh [Mechanical Engineering Department, Shahrekord University, Shahrekord (Iran, Islamic Republic of); Tadi Beni, Yaghoub, E-mail: tadi@eng.sku.ac.ir [Faculty of Engineering, Shahrekord University, Shahrekord (Iran, Islamic Republic of); Karimi Zeverdejani, Mehran [Mechanical Engineering Department, Shahrekord University, Shahrekord (Iran, Islamic Republic of)
2017-06-01
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.
International Nuclear Information System (INIS)
Ajori, S.; Ansari, R.
2015-01-01
Functionalization of carbon nanotubes (CNTs) can be viewed as an important process by which the dispersion and solubility of CNTs in the matrices of nanocomposites are improved. Covalent functionalization can affect the mechanical behavior of CNTs. In this paper, the vibrational behavior of diethyltoluenediamines (DETDA) functionalized CNTs is investigated utilizing molecular dynamics simulations in canonical ensemble at room temperature. The models of simulations are divided into two categories of functionalized CNTs with regular and random distributions of DETDA polymers. The results demonstrate that natural frequency of functionalized CNTs is lower than that of pristine ones. Also, it is observed that buckling phenomenon occurs during vibration for functionalized CNTs with regular distribution of polymers. It is further observed that polymer mass and van der Waals (vdW) forces are responsible for frequency changes in functionalized CNTs with random and regular distribution patterns of CNTs, respectively
Dynamics and stability of transverse vibrations of nonlocal nanobeams with a variable axial load
International Nuclear Information System (INIS)
Li, C; Yu, J L; Lim, C W
2011-01-01
This paper investigates the natural frequency, steady-state resonance and stability for the transverse vibrations of a nanobeam subjected to a variable initial axial force, including axial tension and axial compression, based on nonlocal elasticity theory. It is reported that the nonlocal nanoscale has significant effects on vibration behavior, which results in a new effective nonlocal bending moment different to but dependent on the corresponding nonlocal bending moment. The effects of nonlocal nanoscale and the variation of initial axial force on the natural frequency as well as the instability regions are analyzed by the perturbation method. It concludes that both the nonlocal nanoscale and the initial tension, including static and dynamic tensions, cause an increase in natural frequency, while an initial compression causes the natural frequency to decrease. Instability regions are also greatly influenced by the nonlocal nanoscale and initial tension and they become smaller with stronger nonlocal effects or larger initial tension
Free vibration analysis of multi-span pipe conveying fluid with dynamic stiffness method
International Nuclear Information System (INIS)
Li Baohui; Gao Hangshan; Zhai Hongbo; Liu Yongshou; Yue Zhufeng
2011-01-01
Research highlights: → The dynamic stiffness method was proposed to analysis the free vibration of multi-span pipe conveying fluid. → The main advantage of the proposed method is that it can hold a high precision even though the element size is large. → The flowing fluid can weaken the pipe stiffness, when the fluid velocity increases, the natural frequencies of pipe are decreasing. - Abstract: By taking a pipe as Timoshenko beam, in this paper the original 4-equation model of pipe conveying fluid was modified by taking the dynamic effects of fluid into account. The shape function that always used in the finite element method was replaced by the exact wave solution of the modified four equations. And then the dynamic stiffness was deduced for the free vibration of pipe conveying fluid. The proposed method was validated by comparing the results of critical velocity with analytical solution for a simply supported pipe at both ends. In the example, the proposed method was applied to calculate the first three natural frequencies of a three span pipe with twelve meters long in three different cases. The results of natural frequency for the pipe conveying stationary fluid fitted well with that calculated by finite element software Abaqus. It was shown that the dynamic stiffness method can still hold high precision even though the element's size was quite large. And this is the predominant advantage of the proposed method comparing with conventional finite element method.
Vibrational dynamics of thiocyanate and selenocyanate bound to horse heart myoglobin
Energy Technology Data Exchange (ETDEWEB)
Maj, Michał; Oh, Younjun; Park, Kwanghee; Lee, Jooyong; Cho, Minhaeng, E-mail: mcho@korea.ac.kr [Department of Chemistry, Korea University, Seoul 136-713 (Korea, Republic of); Kwak, Kyung-Won [Department of Chemistry, Chung-Ang University, Seoul 156-756, SouthKorea (Korea, Republic of)
2014-06-21
The structure and vibrational dynamics of SCN- and SeCN-bound myoglobin have been investigated using polarization-controlled IR pump-probe measurements and quantum chemistry calculations. The complexes are found to be in low and high spin states, with the dominant contribution from the latter. In addition, the Mb:SCN high spin complex exhibits a doublet feature in the thiocyanate stretch IR absorption spectra, indicating two distinct molecular conformations around the heme pocket. The binding mode of the high spin complexes was assigned to occur through the nitrogen atom, contrary to the binding through the sulfur atom that was observed in myoglobin derived from Aplysia Limacina. The vibrational energy relaxation process has been found to occur substantially faster than those of free SCN{sup −} and SeCN{sup −} ions and neutral SCN- and SeCN-derivatized molecules reported previously. This supports the N-bound configurations of MbNCS and MbNCSe, because S- and Se-bound configurations are expected to have significantly long lifetimes due to the insulation effect by heavy bridge atom like S and Se in such IR probes. Nonetheless, even though their lifetimes are much shorter than those of corresponding free ions in water, the vibrational lifetimes determined for MbNCS and MbNCSe are still fairly long compared to those of azide and cyanide myoglobin systems studied before. Thus, thiocyanate and selenocyanate can be good local probes of local electrostatic environment in the heme pocket. The globin dependence on binding mode and vibrational dynamics is also discussed.
Li, Shuai; Long, Jinyou; Ling, Fengzi; Wang, Yanmei; Song, Xinli; Zhang, Song; Zhang, Bing
2017-07-01
The vibrational wavepacket dynamics at the very early stages of the S1-T1 intersystem crossing in photoexcited pyrimidine is visualized in real time by femtosecond time-resolved photoelectron imaging and time-resolved mass spectroscopy. A coherent superposition of the vibrational states is prepared by the femtosecond pump pulse at 315.3 nm, resulting in a vibrational wavepacket. The composition of the prepared wavepacket is directly identified by a sustained quantum beat superimposed on the parent-ion transient, possessing a frequency in accord with the energy separation between the 6a1 and 6b2 states. The dephasing time of the vibrational wavepacket is determined to be 82 ps. More importantly, the variable Franck-Condon factors between the wavepacket components and the dispersed cation vibrational levels are experimentally illustrated to identify the dark state and follow the energy-flow dynamics on the femtosecond time scale. The time-dependent intensities of the photoelectron peaks originated from the 6a1 vibrational state exhibit a clear quantum beating pattern with similar periodicity but a phase shift of π rad with respect to those from the 6b2 state, offering an unambiguous picture of the restricted intramolecular vibrational energy redistribution dynamics in the 6a1/6b2 Fermi resonance.
Dynamic Defrosting on Scalable Superhydrophobic Surfaces
International Nuclear Information System (INIS)
Murphy, Kevin R.; McClintic, William T.; Lester, Kevin C.; Collier, C. Patrick; Boreyko, Jonathan B.
2017-01-01
Recent studies have shown that frost can grow in a suspended Cassie state on nanostructured superhydrophobic surfaces. During defrosting, the melting sheet of Cassie frost spontaneously dewets into quasi-spherical slush droplets that are highly mobile. Promoting Cassie frost would therefore seem advantageous from a defrosting standpoint; however, nobody has systematically compared the efficiency of defrosting Cassie ice versus defrosting conventional surfaces. Here, we characterize the defrosting of an aluminum plate, one-half of which exhibits a superhydrophobic nanostructure while the other half is smooth and hydrophobic. For thick frost sheets (>1 mm), the superhydrophobic surface was able to dynamically shed the meltwater, even at very low tilt angles. In contrast, the hydrophobic surface was unable to shed any appreciable meltwater even at a 90° tilt angle. For thin frost layers (≲1 mm), not even the superhydrophobic surface could mobilize the meltwater. We attribute this to the large apparent contact angle of the meltwater, which for small amounts of frost serves to minimize coalescence events and prevent droplets from approaching the capillary length. Finally, we demonstrate a new mode of dynamic defrosting using an upside-down surface orientation, where the melting frost was able to uniformly detach from the superhydrophobic side and subsequently pull the frost from the hydrophobic side in a chain reaction. Treating surfaces to enable Cassie frost is therefore very desirable for enabling rapid and low-energy thermal defrosting, but only for frost sheets that are sufficiently thick.
Dynamic air layer on textured superhydrophobic surfaces
Vakarelski, Ivan Uriev
2013-09-03
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.
Energy Technology Data Exchange (ETDEWEB)
Alekhin, S.A.; Chernov, V.S.; Denisenko, V.V.; Gorodnyanskiy, I.F.; Prokopov, L.I.; Tikhonov, Yu.P.
1983-01-01
The vibration mixer is proposed which contains a housing, vibration drive with rod installed in the upper part of the mixing mechanism made in the form of a hollow shaft with blades. In order to improve intensity of mixing and dispersion of the mud, the shaft with the blades is arranged on the rod of the vibrator and is equipped with a cam coupling whose drive disc is attached to the vibration rod. The rod is made helical, while the drive disc of the cam coupling is attached to the helical surface of the rod. In addition, the vibration mixer is equipped with perforated discs installed on the ends of the rods.
Sun, Zhiyuan; Guo, Bing; Rao, Zhimin; Zhao, Qingliang
2014-08-01
In consideration of the excellent property of SiC, the ground micro-structured surface quality is hard to meet the requirement - consequently the ultrasonic vibration assisted polishing (UVAP) of micro-structures of molds is proposed in this paper. Through the orthogonal experiment, the parameters of UVAP of micro-structures were optimized. The experimental results show that, abrasive polishing process, the effect of the workpiece feed rate on the surface roughness (Ra), groove tip radius (R) and material removal rate (MRR) of micro-structures is significant. While, the UVAP, the most significant effect factor for Ra, R and MRR is the ultrasonic amplitude of the ultrasonic vibration. In addition, within the scope of the polishing process parameters selected by preliminary experiments, ultrasonic amplitude of 2.5μm, polishing force of 0.5N, workpiece feed rate of 5 mm·min-1, polishing wheel rotational speed of 50rpm, polishing time of 35min, abrasive size of 100nm and the polishing liquid concentration of 15% is the best technology of UVAP of micro-structures. Under the optimal parameters, the ground traces on the micro-structured surface were removed efficiently and the integrity of the edges of the micro-structure after grinding was maintained efficiently.
Mode pattern of internal flow in a water droplet on a vibrating hydrophobic surface.
Kim, Hun; Lim, Hee-Chang
2015-06-04
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.
Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode
Czech Academy of Sciences Publication Activity Database
Bludský, Ota; Nachtigall, Petr; Špirko, Vladimír
2011-01-01
Roč. 76, č. 6 (2011), s. 669-682 ISSN 0010-0765 R&D Projects: GA MŠk LC512; GA ČR GAP208/11/0436; GA MŠk(CZ) ME10032 Grant - others:GA MŠk(CZ) KONTAKT-II(LH)-CH022 Institutional research plan: CEZ:AV0Z40550506 Keywords : adsorption of CO2 * vibrational dynamics * DFT calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.283, year: 2011
Lopaev, D. V.; Malykhin, E. M.; Zyryanov, S. M.
2011-01-01
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
International Nuclear Information System (INIS)
Lopaev, D V; Malykhin, E M; Zyryanov, S M
2011-01-01
Ozone production in an oxygen glow discharge in a quartz tube was studied in the pressure range of 10-50 Torr. The O 3 density distribution along the tube diameter was measured by UV absorption spectroscopy, and ozone vibrational temperature T V was found comparing the calculated ab initio absorption spectra with the experimental ones. It has been shown that the O 3 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( 3 P), O 2 , O 2 ( 1 Δ g ) and O 3 molecules in different vibrational states. The agreement of O 3 and O( 3 P) density profiles and T V calculated in the model with observed ones was reached by varying the single model parameter-ozone production probability (γ O 3 ) on the quartz tube surface on the assumption that O 3 production occurs mainly in the surface recombination of physisorbed O( 3 P) and O 2 . The phenomenological model of the surface processes with the participation of oxygen atoms and molecules including singlet oxygen molecules was also considered to analyse γ 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 O 3 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
International Nuclear Information System (INIS)
Kroeger, J
2008-01-01
Three aspects of electron-phonon coupling at metal surfaces are reviewed. One aspect is the Kohn effect, which describes an anomalous dispersion relation of surface phonons due to quasi-one-dimensional nesting of Fermi surface contours. The combination of electron energy loss spectroscopy and angle-resolved photoelectron spectroscopy allows us to unambiguously characterize Kohn anomaly systems. A second aspect is the nonadiabatic damping of adsorbate vibrations. Characteristic spectroscopic line shapes of vibrational modes allow us to estimate the amount of energy transfer between the vibrational mode and electron-hole pairs. Case studies of a Kohn anomaly and nonadiabatic damping are provided by the hydrogen- and deuterium-covered Mo(110) surface. As a third aspect of interaction between electrons and phonons, local heating of a C 60 molecule adsorbed on Cu(100) and in contact with the tip of a scanning tunnelling microscope is covered
Energy Technology Data Exchange (ETDEWEB)
Xie, Changjian [Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093 (China); Zhu, Xiaolei; Yarkony, David R., E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Ma, Jianyi, E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065 (China); Xie, Daiqian, E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Guo, Hua, E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
2015-03-07
Non-adiabatic processes play an important role in photochemistry, but the mechanism for conversion of electronic energy to chemical energy is still poorly understood. To explore the possibility of vibrational control of non-adiabatic dynamics in a prototypical photoreaction, namely, the A-band photodissociation of NH{sub 3}(X{sup ~1}A{sub 1}), full-dimensional state-to-state quantum dynamics of symmetric or antisymmetric stretch excited NH{sub 3}(X{sup ~1}A{sub 1}) is investigated on recently developed coupled diabatic potential energy surfaces. The experimentally observed H atom kinetic energy distributions are reproduced. However, contrary to previous inferences, the NH{sub 2}(A{sup ~2}A{sub 1})/NH{sub 2}(X{sup ~2}B{sub 1}) branching ratio is found to be small regardless of the initial preparation of NH{sub 3}(X{sup ~1}A{sub 1}), while the internal state distribution of the preeminent fragment, NH{sub 2}(X{sup ~2}B{sub 1}), is found to depend strongly on the initial vibrational excitation of NH{sub 3}(X{sup ~1}A{sub 1}). The slow H atoms in photodissociation mediated by the antisymmetric stretch fundamental state are due to energy sequestered in the internally excited NH{sub 2}(X{sup ~2}B{sub 1}) fragment, rather than in NH{sub 2}(A{sup ~2}A{sub 1}) as previously proposed. The high internal excitation of the NH{sub 2}(X{sup ~2}B{sub 1}) fragment is attributed to the torques exerted on the molecule as it passes through the conical intersection seam to the ground electronic state of NH{sub 3}. Thus in this system, contrary to previous assertions, the control of electronic state branching by selective excitation of ground state vibrational modes is concluded to be ineffective. The juxtaposition of precise quantum mechanical results with complementary results based on quasi-classical surface hopping trajectories provides significant insights into the non-adiabatic process.
International Nuclear Information System (INIS)
Kim Hun; Lim, Hee Chang
2015-01-01
This study aims to understand the internal flow and the evaporation characteristics of a deionized water droplet subjected to vertical forced vibrations. To predict and evaluate its resonance frequency, the theories of Lamb, Strani, and Sabetta have been applied. To visualize the precise mode, shape, and internal flow inside a droplet, the experiment utilizes a combination of a high-speed camera, macro lens, and continuous laser. As a result, a water droplet on a hydrophobic surface has its typical shape at each mode, and complicated vortices are observed inside the droplet. In particular, large symmetrical flow streams are generated along the vertical axis at 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 addition, a bifurcation-shaped flow pattern is formed at modes 2 and 4, whereas a large ellipsoid-shape flow pattern forms at modes 6 and 8. Mode 4 has the fastest internal flow speed and evaporation rate, followed by modes 8 then 6, with 2 having the slowest of these properties. Each mode has the fastest evaporation rate amongst its neighboring frequencies. Finally, the droplet evaporation under vertical vibration would lead to more rapid evaporation, particularly for mode 4
Vibrational properties of the Au-(√{3 }×√{3 } )/Si(111) surface reconstruction
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.
2018-01-01
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.
Energy Technology Data Exchange (ETDEWEB)
Kim Hun; Lim, Hee Chang [School of Mechanical Engineering, Pusan National University, Busan (Korea, Republic of)
2015-07-15
This study aims to understand the internal flow and the evaporation characteristics of a deionized water droplet subjected to vertical forced vibrations. To predict and evaluate its resonance frequency, the theories of Lamb, Strani, and Sabetta have been applied. To visualize the precise mode, shape, and internal flow inside a droplet, the experiment utilizes a combination of a high-speed camera, macro lens, and continuous laser. As a result, a water droplet on a hydrophobic surface has its typical shape at each mode, and complicated vortices are observed inside the droplet. In particular, large symmetrical flow streams are generated along the vertical axis at 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 addition, a bifurcation-shaped flow pattern is formed at modes 2 and 4, whereas a large ellipsoid-shape flow pattern forms at modes 6 and 8. Mode 4 has the fastest internal flow speed and evaporation rate, followed by modes 8 then 6, with 2 having the slowest of these properties. Each mode has the fastest evaporation rate amongst its neighboring frequencies. Finally, the droplet evaporation under vertical vibration would lead to more rapid evaporation, particularly for mode 4.
Nuclear quantum many-body dynamics: from collective vibrations to heavy-ion collisions
International Nuclear Information System (INIS)
Simenel, Cedric
2012-01-01
This report gives a summary of my research on nuclear dynamics during the past ten years. The choice of this field has been motivated by the desire to understand the physics of complex systems obeying quantum mechanics. In particular, the interplay between collective motion and single-particle degrees of freedom is a source of complex and fascinating behaviours. For instance, giant resonances are characterised by a collective vibration of many nucleons, but their decay may occur by the emission of a single nucleon. Another example could be taken from the collision of nuclei where the transfer of few nucleons may have a strong impact on the formation of a compound system is non trivial. To describe these complex systems, one needs to solve the quantum many-body problem. The description of the dynamics of composite systems can be very challenging, especially when two such systems interact. An important goal of nuclear physics is to find a unified way to describe the dynamics of nuclear systems. Ultimately, the same theoretical model should be able to describe vibrations, rotations, fission, all the possible outcomes of heavy-ion collisions (elastic and inelastic scattering, particle transfer, fusion, and multifragmentation), and even the dynamics of neutron star crust. This desire for a global approach to nuclear dynamics has strongly influenced my research activities. In particular, all the numerical applications presented in this report have been obtained from few numerical codes solving equations derived from the same variational principle. Beside the quest for a unified model of nuclear dynamics, possible applications of heavy-ion collisions such as the formation of new nuclei is also a strong motivation for the experimental and theoretical studies of reaction mechanisms. This report is not a review article, but should be considered as a reading guide of the main papers my collaborators and myself have published. It also gives the opportunity to detail some
Rossi, Mariana; Liu, Hanchao; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele
2014-11-14
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D2O doped with HOD and pure H2O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm(-1). Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.
International Nuclear Information System (INIS)
Plattner, Nuria; Meuwly, Markus
2014-01-01
Vibrational frequency shifts of H 2 in clathrate hydrates are important to understand the properties and elucidate details of the clathrate structure. Experimental spectra of H 2 in clathrate hydrates have been measured for different clathrate compositions, temperatures, and pressures. In order to establish reliable relationships between the clathrate structure, dynamics, and observed frequencies, calculations of vibrational frequency shifts in different clathrate environments are required. In this study, a combination of classical molecular dynamics simulations, electronic structure calculations, and quantum dynamical simulation is used to calculate relative vibrational frequencies of H 2 in clathrate hydrates. This approach allows us to assess dynamical effects and simulate the change of vibrational frequencies with temperature and pressure. The frequency distributions of the H 2 vibrations in the different clathrate cage types agree favorably with experiment. Also, the simulations demonstrate that H 2 in the 5 12 cage is more sensitive to the details of the environment and to quantum dynamical effects, in particular when the cage is doubly occupied. We show that for the 5 12 cage quantum effects lead to frequency increases and double occupation is unlikely. This is different for the 5 12 6 4 cages for which higher occupation numbers than one H 2 per cage are likely
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
2016-06-21
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.
DEFF Research Database (Denmark)
Stokbro, Kurt
1999-01-01
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...
International Nuclear Information System (INIS)
Wei, Feng; Xu, Yanyan; Guo, Yuan; Liu, Shi-lin; Wang, Hongfei
2009-01-01
Here we report a novel twin polarization angle (TPA) approach in the quantitative chirality detection with the surface sum-frequency generation vibrational spectroscopy (SFG-VS). Generally, the achiral contribution dominates the surface SFG-VS signal, and the pure chiral signal is usually two or three orders of magnitude smaller. Therefore, it has been difficult to make quantitative detection and analysis of the chiral contributions to the surface SFG-VS signal. In the TPA method, by varying together the polarization angles of the incoming visible light and the sum frequency signal at fixed s or p polarization of the incoming infrared beam, the polarization dependent SFG signal can give not only direct signature of the chiral contribution in the total SFG-VS signal, but also the accurate measurement of the chiral and achiral components in the surface SFG signal. The general description of the TPA method is presented and the experiment test of the TPA approach is also presented for the SFG-VS from the S- and R-limonene chiral liquid surfaces. The most accurate degree of chiral excess values thus obtained for the 2878 cm -1 spectral peak of the S- and R-limonene liquid surfaces are (23.7±0.4)% and (25.4±1.3)%, respectively.
Dynamically triangulated surfaces - some analytical results
International Nuclear Information System (INIS)
Kostov, I.K.
1987-01-01
We give a brief review of the analytical results concerning the model of dynamically triangulated surfaces. We will discuss the possible types of critical behaviour (depending on the dimension D of the embedding space) and the exact solutions obtained for D=0 and D=-2. The latter are important as a check of the Monte Carlo simulations applyed to study the model in more physical dimensions. They give also some general insight of its critical properties
Ghodousi, Maryam; Shahgholi, Majid; Payganeh, Gholamhassan
2018-03-01
The objective of the present work is to investigate the nonlinear vibrations of the rotating asymmetrical nano-shafts by considering surface effect. In order to compute the surface stress tensor, the surface elasticity theory is used. The governing nonlinear equations of motion are obtained with the aid of variational approach. Bubnov-Galerkin is a very effective method for exploiting the reduced-order model of the equations of motion. The averaging method is employed to analyze the reduced-order model of the system. For this purpose, the well-known Van der Pol transformation in the complex form and angle-action transformation are utilized. The effect of surface stress on the forward and backward speeds, steady state responses of the system, fixed points, close orbits and stability of the solutions is examined. The preliminary results of the research show that the absolute values of forward and backward whirling speeds in the presence of surface effect with positive residual surface stress are higher than those of regarding the system without surface effect and in the presence of surface effect with negative residual surface stress. In addition, it is seen that the undamped rotating asymmetrical nano-shaft, for specified value of detuning parameter, in the absence or presence of surface effect has various number of stable and unstable periodic solutions. Besides, there is different number of separatrix (homoclinic orbit type). Furthermore, bifurcations, number of solutions and their stability for damped rotating asymmetrical nano-shaft are investigated. Also, the above results have been obtained for rotating symmetrical nano-shaft.
Free Vibration Analysis for Shells of Revolution Using an Exact Dynamic Stiffness Method
Directory of Open Access Journals (Sweden)
Xudong Chen
2016-01-01
Full Text Available An exact generalised formulation for the free vibration of shells of revolution with general shaped meridians and arbitrary boundary conditions is introduced. Starting from the basic shell theories, the vibration governing equations are obtained in the Hamilton form, from which dynamic stiffness is computed using the ordinary differential equations solver COLSYS. Natural frequencies and modes are determined by employing the Wittrick-Williams (W-W algorithm in conjunction with the recursive Newton’s method, thus expanding the applications of the abovementioned techniques from one-dimensional skeletal structures to two-dimensional shells of revolution. A solution for solving the number of clamped-end frequencies J0 in the W-W algorithm is presented for both uniform and nonuniform shell segment members. Based on these theories, a FORTRAN program is written. Numerical examples on circular cylindrical shells, hyperboloidal cooling tower shells, and spherical shells are given, and error analysis is performed. The convergence of the proposed method on J0 is verified, and comparisons with frequencies from existing literature show that the dynamic stiffness method is robust, reliable, and accurate.
Study of V-OTDR stability for dynamic strain measurement in piezoelectric vibration
Ren, Meiqi; Lu, Ping; Chen, Liang; Bao, Xiaoyi
2016-09-01
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.
Experimental Investigations on the Dynamic Behaviour of O-Type Wire-Cable Vibration Isolators
Directory of Open Access Journals (Sweden)
Hong-Xia Wang
2015-01-01
Full Text Available A series of periodic loading experiments were carried out on the O-type wire-cable vibration isolators. The isolators were loaded under shear, roll, and tension-compression loadings. When subjected to shear and roll loads, the restoring force-deformation curves generated by the isolators formed symmetric hysteresis loops. However, when the isolators were loaded with tension-compression loads, the isolator produced asymmetric hysteresis loops. It is found through the experiment that the dynamic characteristics of the isolator are determined by the loading amplitude as well as the geometric parameters of the isolator while they are almost independent of loading frequency within the testing frequency range. Based on the experimental data, the dynamic response of the isolator was modeled by a modified normalized Bouc-Wen model. The parameters of this model were identified through an identification procedure that does not involve any nonlinear iterative algorithms. Comparison between the identification results and the experimental data suggests that the identification method is effective. With the model and the identified parameters, the frequency response of an O-type wire-cable vibration isolator-mass system was evaluated. Typical nonlinear response behaviors were found when the isolator was used in tension-compression mode while the response appears to be similar to that of a linear system when the isolator was used in shear and roll mode.
International Nuclear Information System (INIS)
Nishimura, Tamio; Gianturco, Franco A.
2002-01-01
We report the quantum dynamical close-coupling equations relevant for vibrationally inelastic processes in low-energy collisions between a beam of positrons and the CH 4 molecule in the gas phase. The interaction potential is described in detail and we report also our numerical technique for solving the scattering equations. The cross sections are obtained for the excitations of all the modes of the title molecule and are compared both with simpler computational approximations and with the recent experiments for the two distinct energy regions that correspond to the combined symmetric and antisymmetric stretching modes and to twisting and scissoring modes, respectively. Our calculations reproduce well the shape and the values of the experimental findings and give useful insights into the microscopic dynamics for molecular excitation processes activated by low-energy positron scattering
Dynamic bioactive stimuli-responsive polymeric surfaces
Pearson, Heather Marie
This dissertation focuses on the design, synthesis, and development of antimicrobial and anticoagulant surfaces of polyethylene (PE), polypropylene (PP), and poly(tetrafluoroethylene) (PTFE) polymers. Aliphatic polymeric surfaces of PE and PP polymers functionalized using click chemistry reactions by the attachment of --COOH groups via microwave plasma reactions followed by functionalization with alkyne moieties. Azide containing ampicillin (AMP) was synthesized and subsequently clicked into the alkyne prepared PE and PP surfaces. Compared to non-functionalized PP and PE surfaces, the AMP clicked surfaces exhibited substantially enhanced antimicrobial activity against Staphylococcus aureus bacteria. To expand the biocompatibility of polymeric surface anticoagulant attributes, PE and PTFE surfaces were functionalized with pH-responsive poly(2-vinyl pyridine) (P2VP) and poly(acrylic acid) (PAA) polyelectrolyte tethers terminated with NH2 and COOH groups. The goal of these studies was to develop switchable stimuli-responsive polymeric surfaces that interact with biological environments and display simultaneous antimicrobial and anticoagulant properties. Antimicrobial AMP was covalently attached to --COOH terminal ends of protected PAA, while anticoagulant heparin (HEP) was attached to terminal --NH2 groups of P2VP. When pH 5.5, they collapse while the PAA segments extend. Such surfaces, when exposed to Staphylococcus aureus, inhibit bacterial growth due to the presence of AMP, as well as are effective anticoagulants due to the presence of covalently attached HEP. Comparison of these "dynamic" pH responsive surfaces with "static" surfaces terminated with AMP entities show significant enhancement of longevity and surface activity against microbial film formation. The last portion of this dissertation focuses on the covalent attachment of living T1 and Φ11 bacteriophages (phages) on PE and PTFE surface. This was accomplished by carbodiimide coupling between --COOH
Dynamic contact angle cycling homogenizes heterogeneous surfaces.
Belibel, R; Barbaud, C; Mora, L
2016-12-01
In order to reduce restenosis, the necessity to develop the appropriate coating material of metallic stent is a challenge for biomedicine and scientific research over the past decade. Therefore, biodegradable copolymers of poly((R,S)-3,3 dimethylmalic acid) (PDMMLA) were prepared in order to develop a new coating exhibiting different custom groups in its side chain and being able to carry a drug. This material will be in direct contact with cells and blood. It consists of carboxylic acid and hexylic groups used for hydrophilic and hydrophobic character, respectively. The study of this material wettability and dynamic surface properties is of importance due to the influence of the chemistry and the potential motility of these chemical groups on cell adhesion and polymer kinetic hydrolysis. Cassie theory was used for the theoretical correction of contact angles of these chemical heterogeneous surfaces coatings. Dynamic Surface Analysis was used as practical homogenizer of chemical heterogeneous surfaces by cycling during many cycles in water. In this work, we confirmed that, unlike receding contact angle, advancing contact angle is influenced by the difference of only 10% of acidic groups (%A) in side-chain of polymers. It linearly decreases with increasing acidity percentage. Hysteresis (H) is also a sensitive parameter which is discussed in this paper. Finally, we conclude that cycling provides real information, thus avoiding theoretical Cassie correction. H(10)is the most sensible parameter to %A. Copyright © 2016 Elsevier B.V. All rights reserved.
Elasto-dynamic analysis of spinning nanodisks via a surface energy-based model
Kiani, Keivan
2016-07-01
Using the surface elasticity theory of Gurtin and Murdoch, in-plane vibrations of annular nanodisks due to their rotary motion are explored. By the imposition of non-classical boundary conditions on the innermost and outermost surfaces and employing Hamilton’s principle, the unknown elasto-dynamic fields of the bulk zone are determined via the finite element method. The roles of both nanodisk geometry and surface effect on the natural frequencies are addressed. Subsequently, forced vibrations of spinning nanodisks with fixed-free and free-free boundary conditions are comprehensively examined. The obtained results show that the maximum dynamic elastic fields grow in a parabolic manner as the steady angular velocity increases. By increasing the outermost radius, the maximum dynamic elastic field is magnified and the influence of the surface effect on the results reduced. This work can be considered as a pivotal step towards optimal design and dynamic analysis of nanorotors with disk-like parts, which are one of the basic building blocks of the upcoming advanced nanotechnologies.
International Nuclear Information System (INIS)
Rong Bao; Rui Xiaoting; Tao Ling
2012-01-01
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.
Rong, Bao; Rui, Xiaoting; Lu, Kun; Tao, Ling; Wang, Guoping; Ni, Xiaojun
2018-05-01
In this paper, an efficient method of dynamics modeling and vibration control design of a linear hybrid multibody system (MS) is studied based on the transfer matrix method. The natural vibration characteristics of a linear hybrid MS are solved by using low-order transfer equations. Then, by constructing the brand-new body dynamics equation, augmented operator and augmented eigenvector, the orthogonality of augmented eigenvector of a linear hybrid MS is satisfied, and its state space model expressed in each independent model space is obtained easily. According to this dynamics model, a robust independent modal space-fuzzy controller is designed for vibration control of a general MS, and the genetic optimization of some critical control parameters of fuzzy tuners is also presented. Two illustrative examples are performed, which results show that this method is computationally efficient and with perfect control performance.
Vibrational excitation from heterogeneous catalysis
International Nuclear Information System (INIS)
Purvis, G.D. III; Redmon, M.J.; Woken, G. Jr.
1979-01-01
Classical trajectories have been used by numerous researchers to investigate the dynamics of exothermic chemical reactions (atom + diatom) with a view toward understanding what leads to vibrational excitation of the product molecule. Unlike these studies, the case where the reaction is catalyzed by a solid surface is considered. The trajectory studies indicate that there should be conditions under which considerable vibrational energy appears in the product molecules without being lost to the solid during the course of the reaction. 2 figures, 3 tables
Wang, Hong-Fei
2016-12-01
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 have been many progresses in the development of methodology and instrumentation in the SFG-VS toolbox that have 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 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.
Hu, Liang; Zhao, Nannan; Gao, Zhijian; Mao, Kai; Chen, Wenyu; Fu, Xin
2018-05-01
Determination of the distribution of a generated acoustic field is valuable for studying ultrasonic transducers, including providing the guidance for transducer design and the basis for analyzing their performance, etc. A method calculating the acoustic field based on laser-measured vibration velocities on the ultrasonic transducer surface is proposed in this paper. Without knowing the inner structure of the transducer, the acoustic field outside it can be calculated by solving the governing partial differential equation (PDE) of the field based on the specified boundary conditions (BCs). In our study, the BC on the transducer surface, i.e. the distribution of the vibration velocity on the surface, is accurately determined by laser scanning measurement of discrete points and follows a data fitting computation. In addition, to ensure the calculation accuracy for the whole field even in an inhomogeneous medium, a finite element method is used to solve the governing PDE based on the mixed BCs, including the discretely measured velocity data and other specified BCs. The method is firstly validated on numerical piezoelectric transducer models. The acoustic pressure distributions generated by a transducer operating in an homogeneous and inhomogeneous medium, respectively, are both calculated by the proposed method and compared with the results from other existing methods. Then, the method is further experimentally validated with two actual ultrasonic transducers used for flow measurement in our lab. The amplitude change of the output voltage signal from the receiver transducer due to changing the relative position of the two transducers is calculated by the proposed method and compared with the experimental data. This method can also provide the basis for complex multi-physical coupling computations where the effect of the acoustic field should be taken into account.
Marinov, Daniil; Guerra, Vasco; Guaitella, Olivier; Booth, Jean-Paul; Rousseau, Antoine
2013-10-01
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.
International Nuclear Information System (INIS)
Marinov, Daniil; Guaitella, Olivier; Booth, Jean-Paul; Rousseau, Antoine; Guerra, Vasco
2013-01-01
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 O 2 (a 1 Δ g ) 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. (paper)
Giresse Tetsassi Feugmo, Conrard; Champagne, Benoît; Caudano, Yves; Cecchet, Francesca; Chabal, Yves J.; Liégeois, Vincent
2012-03-01
In this work, we investigate the adsorption process of two carboxylic acids (stearic and undecylenic) on a H-Si(111) surface via the calculation of structural and energy changes as well as the simulation of their IR and Raman spectra. The two molecules adsorb differently at the surface since the stearic acid simply physisorbs while the undecylenic acid undergoes a chemical reaction with the hydrogen atoms of the surface. This difference is observed in the change of geometry during the adsorption. Indeed, the chemisorption of the undecylenic acid has a bigger impact on the structure than the physisorption of the stearic acid. Consistently, the former is also characterized by a larger value of adsorption energy and a smaller value of the tilting angle with respect to the normal plane. For both the IR and Raman signatures, the spectra of both molecules adsorbed at the surface are in a first approximation the superposition of the spectra of the Si cluster and of the carboxylic acid considered individually. The main deviation from this simple observation is the peak of the stretching Si-H (ν(Si-H)) mode, which is split into two peaks upon adsorption. As expected, the splitting is bigger for the chemisorption than the physisorption. The modes corresponding to atomic displacements close to the adsorption site display a frequency upshift by a dozen wavenumbers. One can also see the disappearance of the peaks associated with the C=C double bond when the undecylenic acid chemisorbs at the surface. The Raman and IR spectra are complementary and one can observe here that the most active Raman modes are generally IR inactive. Two exceptions to this are the two ν(Si-H) modes which are active in both spectroscopies. Finally, we compare our simulated spectra with some experimental measurements and we find an overall good agreement.
International Nuclear Information System (INIS)
Tetsassi Feugmo, Conrard Giresse; Champagne, Benoît; Liégeois, Vincent; Caudano, Yves; Cecchet, Francesca; Chabal, Yves J
2012-01-01
In this work, we investigate the adsorption process of two carboxylic acids (stearic and undecylenic) on a H-Si(111) surface via the calculation of structural and energy changes as well as the simulation of their IR and Raman spectra. The two molecules adsorb differently at the surface since the stearic acid simply physisorbs while the undecylenic acid undergoes a chemical reaction with the hydrogen atoms of the surface. This difference is observed in the change of geometry during the adsorption. Indeed, the chemisorption of the undecylenic acid has a bigger impact on the structure than the physisorption of the stearic acid. Consistently, the former is also characterized by a larger value of adsorption energy and a smaller value of the tilting angle with respect to the normal plane. For both the IR and Raman signatures, the spectra of both molecules adsorbed at the surface are in a first approximation the superposition of the spectra of the Si cluster and of the carboxylic acid considered individually. The main deviation from this simple observation is the peak of the stretching Si-H (ν(Si-H)) mode, which is split into two peaks upon adsorption. As expected, the splitting is bigger for the chemisorption than the physisorption. The modes corresponding to atomic displacements close to the adsorption site display a frequency upshift by a dozen wavenumbers. One can also see the disappearance of the peaks associated with the C=C double bond when the undecylenic acid chemisorbs at the surface. The Raman and IR spectra are complementary and one can observe here that the most active Raman modes are generally IR inactive. Two exceptions to this are the two ν(Si-H) modes which are active in both spectroscopies. Finally, we compare our simulated spectra with some experimental measurements and we find an overall good agreement. (paper)
Anharmonic vibrational modes of chemisorbed H on the Rh(001) surface
International Nuclear Information System (INIS)
Hamann, D.R.; Feibelman, P.J.
1988-01-01
The potential for H atoms in the vicinity of the fourfold hollow chemisorption site on the Rh(001) surface at monolayer coverage is calculated using local-density-functional theory, and the linear-augmented-plane-wave method. The potential is found to contain important anharmonic components, one that couples parallel and perpendicular motion, and another producing azimuthal anisotropy. Variational solutions are found for the ground and low-lying excited states of H and D in this potential. The fundamental asymmetric- and symmetric-stretch H vibrational excitations are found to have energies of 67 and 92 meV. The latter agrees with recent experimental results, and higher-lying experimental modes are interpreted as mixed excitations. Comparisons are made with spring-constant models, calculated potentials for H on Ni and Pd(001), and theories of Bloch states for H on Ni
Pulsed laser stereophotography of plasmas and dynamically moving surfaces
International Nuclear Information System (INIS)
Paisley, D.L.
1987-01-01
A pulsed laser is used as a light source for illuminating the surface of a dynamic event of 3 mm//μs. At a predetermined time during the dynamic action, a stereo camera is used to record a pair of images of the dynamically moving surface. The stereoimage pair can be quantified for surface contour
Directory of Open Access Journals (Sweden)
Diethelm Johannsmann
2016-12-01
Full Text Available Colloidal spheres attached to a quartz crystal microbalance (QCM produce the so-called “coupled resonances”. They are resonators of their own, characterized by a particle resonance frequency, a resonance bandwidth, and a modal mass. When the frequency of the main resonator comes close to the frequency of the coupled resonance, the bandwidth goes through a maximum. A coupled resonance can be viewed as an absorption line in acoustic shear-wave spectroscopy. The known concepts from spectroscopy apply. This includes the mode assignment problem, selection rules, and the oscillator strength. In this work, the mode assignment problem was addressed with Finite Element calculations. These reveal that a rigid sphere in contact with a QCM displays two modes of vibration, termed “slipping” and “rocking”. In the slipping mode, the sphere rotates about its center; it exerts a tangential force onto the resonator surface at the point of contact. In the rocking mode, the sphere rotates about the point of contact; it exerts a torque onto the substrate. In liquids, both axes of rotation are slightly displaced from their ideal positions. Characteristic for spectroscopy, the two modes do not couple to the mechanical excitation equally well. The degree of coupling is quantified by an oscillator strength. Because the rocking mode mostly exerts a torque (rather than a tangential force, its coupling to the resonator's tangential motion is weak; the oscillator strength consequently is small. Recent experiments on surface-adsorbed colloidal spheres can be explained by the mode of vibration being of the rocking type. Keywords: Quartz crystal microbalance, Coupled resonance, Biocolloids, Adsorption
Dynamics of Transition Regime in Bi-stable Vibration Energy Harvesters
Ibrahim, Alwathiqbellah
2017-04-20
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].
On the Free Vibration Modeling of Spindle Systems: A Calibrated Dynamic Stiffness Matrix
Directory of Open Access Journals (Sweden)
Omar Gaber
2014-01-01
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.
Directory of Open Access Journals (Sweden)
Jeffrey D. Poston
2017-11-01
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.
Dynamics of Transition Regime in Bi-stable Vibration Energy Harvesters
Ibrahim, Alwathiqbellah; Towfighian, Shahrzad; Younis, Mohammad I.
2017-01-01
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].
Kamath, Aditya; Vargas-Hernández, Rodrigo A.; Krems, Roman V.; Carrington, Tucker; Manzhos, Sergei
2018-06-01
For molecules with more than three atoms, it is difficult to fit or interpolate a potential energy surface (PES) from a small number of (usually ab initio) energies at points. Many methods have been proposed in recent decades, each claiming a set of advantages. Unfortunately, there are few comparative studies. In this paper, we compare neural networks (NNs) with Gaussian process (GP) regression. We re-fit an accurate PES of formaldehyde and compare PES errors on the entire point set used to solve the vibrational Schrödinger equation, i.e., the only error that matters in quantum dynamics calculations. We also compare the vibrational spectra computed on the underlying reference PES and the NN and GP potential surfaces. The NN and GP surfaces are constructed with exactly the same points, and the corresponding spectra are computed with the same points and the same basis. The GP fitting error is lower, and the GP spectrum is more accurate. The best NN fits to 625/1250/2500 symmetry unique potential energy points have global PES root mean square errors (RMSEs) of 6.53/2.54/0.86 cm-1, whereas the best GP surfaces have RMSE values of 3.87/1.13/0.62 cm-1, respectively. When fitting 625 symmetry unique points, the error in the first 100 vibrational levels is only 0.06 cm-1 with the best GP fit, whereas the spectrum on the best NN PES has an error of 0.22 cm-1, with respect to the spectrum computed on the reference PES. This error is reduced to about 0.01 cm-1 when fitting 2500 points with either the NN or GP. We also find that the GP surface produces a relatively accurate spectrum when obtained based on as few as 313 points.
International Nuclear Information System (INIS)
Morini, Filippo; Deleuze, Michael S.; Watanabe, Noboru; Takahashi, Masahiko
2015-01-01
The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A 1 symmetry on the 9a 1 momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing
Ganguli, R.
2002-11-01
An aeroelastic analysis based on finite elements in space and time is used to model the helicopter rotor in forward flight. The rotor blade is represented as an elastic cantilever beam undergoing flap and lag bending, elastic torsion and axial deformations. The objective of the improved design is to reduce vibratory loads at the rotor hub that are the main source of helicopter vibration. Constraints are imposed on aeroelastic stability, and move limits are imposed on the blade elastic stiffness design variables. Using the aeroelastic analysis, response surface approximations are constructed for the objective function (vibratory hub loads). It is found that second order polynomial response surfaces constructed using the central composite design of the theory of design of experiments adequately represents the aeroelastic model in the vicinity of the baseline design. Optimization results show a reduction in the objective function of about 30 per cent. A key accomplishment of this paper is the decoupling of the analysis problem and the optimization problems using response surface methods, which should encourage the use of optimization methods by the helicopter industry.
Wang, Hong-Fei; Gan, Wei; Lu, Rong; Rao, Yi; Wu, Bao-Hua
Sum frequency generation vibrational spectroscopy (SFG-VS) has been proven to be a uniquely effective spectroscopic technique in the investigation of molecular structure and conformations, as well as the dynamics of molecular interfaces. However, the ability to apply SFG-VS to complex molecular interfaces has been limited by the ability to abstract quantitative information from SFG-VS experiments. In this review, we try to make assessments of the limitations, issues and techniques as well as methodologies in quantitative orientational and spectral analysis with SFG-VS. Based on these assessments, we also try to summarize recent developments in methodologies on quantitative orientational and spectral analysis in SFG-VS, and their applications to detailed analysis of SFG-VS data of various vapour/neat liquid interfaces. A rigorous formulation of the polarization null angle (PNA) method is given for accurate determination of the orientational parameter D = /, and comparison between the PNA method with the commonly used polarization intensity ratio (PIR) method is discussed. The polarization and incident angle dependencies of the SFG-VS intensity are also reviewed, in the light of how experimental arrangements can be optimized to effectively abstract crucial information from the SFG-VS experiments. The values and models of the local field factors in the molecular layers are discussed. In order to examine the validity and limitations of the bond polarizability derivative model, the general expressions for molecular hyperpolarizability tensors and their expression with the bond polarizability derivative model for C3v, C2v and C∞v molecular groups are given in the two appendixes. We show that the bond polarizability derivative model can quantitatively describe many aspects of the intensities observed in the SFG-VS spectrum of the vapour/neat liquid interfaces in different polarizations. Using the polarization analysis in SFG-VS, polarization selection rules or
Yang, HongJiang; Wang, Enliang; Dong, WenXiu; Gong, Maomao; Shen, Zhenjie; Tang, Yaguo; Shan, Xu; Chen, Xiangjun
2018-05-01
The a b i n i t i o molecular dynamics (MD) simulations using an atom-centered density matrix propagation method have been carried out to investigate the fragmentation of the ground-state triply charged carbon dioxide, CO23 +→C+ + Oa+ + Ob+ . Ten thousands of trajectories have been simulated. By analyzing the momentum correlation of the final fragments, it is demonstrated that the sequential fragmentation dominates in the three-body dissociation, consistent with our experimental observations which were performed by electron collision at impact energy of 1500 eV. Furthermore, the MD simulations allow us to have detailed insight into the ultrafast evolution of the molecular bond breakage at a very early stage, within several tens of femtoseconds, and the result shows that the initial nuclear vibrational mode plays a decisive role in switching the dissociation pathways.
Dynamic Properties of the Painter Street Overpass at Different Levels of Vibration
DEFF Research Database (Denmark)
Ventura, C. E.; Brincker, Rune; Andersen, P.
2005-01-01
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...... from analyses of selected strong motion records. The magnitude of the events investigated ranges from ML=4.4 to ML=6.9, which produced accelerations of up to 0.54g at the free field site, 1.3g at the abutments, and 0.86g on the deck. The results of this study indicate that the overall dynamic...... properties of the bridge are very sensitive to the level of ground shaking and that soil-structure interaction is very important for this type structural system. Although the superstructure exhibited a nearly elastic response, the motions at the abutments and base of piers were significantly different...
Directory of Open Access Journals (Sweden)
Lianchao Sheng
2017-01-01
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.
International Nuclear Information System (INIS)
Nichols, W.L.; Weare, J.H.
1986-01-01
One-phonon cross sections calculated from sagittally polarized vibrational normal modes account for most salient inelastic-scattering intensities seen in He-LiF(001) and measurements published by Brusdeylins, Doak, and Toennies. We have found that most inelastic intensities which cannot be attributed to potential resonances can be explained as kinematically enhanced scattering from both surface and pseudosurface bulk modes
Liang, Feng; Yang, Xiao-Dong; Zhang, Wei; Qian, Ying-Jing
2018-03-01
In this paper, a dynamical model of simply-supported spinning pipes conveying fluid with axial deployment is proposed and the transverse free vibration and stability for such a doubly gyroscopic system involving time-dependent parameters are investigated. The partial differential equations of motion are derived by the extended Hamilton principle and then truncated by the Galerkin technique. The time-variant frequencies, mode shapes and responses to initial conditions are comprehensively investigated to reveal the dynamical essence of the system. It is indicated that the qualitative stability evolution of the system mainly depends on the effect of fluid-structure interaction (FSI), while the spinning motion will enhance the pipe rigidity and eliminate the buckling instability. The dynamical evolution of a retracting pipe is almost inverse to that of the deploying one. The pipe possesses different mode configurations of spatial curves as the pipe length increases and some modal and response characteristics of the present system are found rather distinct from those of deploying cantilevered structures.
International Nuclear Information System (INIS)
Paulo, A S; GarcIa-Sanchez, D; Perez-Murano, F; Bachtold, A; Black, J; Bokor, J; Esplandiu, M J; Aguasca, A
2008-01-01
We describe a method based on the use of higher order bending modes of the cantilever of a dynamic force microscope to characterize vibrations of micro and nanomechanical resonators at arbitrarily large resonance frequencies. Our method consists on using a particular cantilever eigenmode for standard feedback control in amplitude modulation operation while another mode is used for detecting and imaging the resonator vibration. In addition, the resonating sample device is driven at or near its resonance frequency with a signal modulated in amplitude at a frequency that matches the resonance of the cantilever eigenmode used for vibration detection. In consequence, this cantilever mode is excited with an amplitude proportional to the resonator vibration, which is detected with an external lock-in amplifier. We show two different application examples of this method. In the first one, acoustic wave vibrations of a film bulk acoustic resonator around 1.6 GHz are imaged. In the second example, bending modes of carbon nanotube resonators up to 3.1 GHz are characterized. In both cases, the method provides subnanometer-scale sensitivity and the capability of providing otherwise inaccessible information about mechanical resonance frequencies, vibration amplitude values and mode shapes
Quantum State-Resolved Collision Dynamics of Nitric Oxide at Ionic Liquid and Molten Metal Surfaces
Zutz, Amelia Marie
Detailed molecular scale interactions at the gas-liquid interface are explored with quantum state-to-state resolved scattering of a jet-cooled beam of NO(2pi1/2; N = 0) from ionic liquid and molten metal surfaces. The scattered distributions are probed via laser-induced fluorescence methods, which yield rotational and spin-orbit state populations that elucidate the dynamics of energy transfer at the gas-liquid interface. These collision dynamics are explored as a function of incident collision energy, surface temperature, scattering angle, and liquid identity, all of which are found to substantially affect the degree of rotational, electronic and vibrational excitation of NO via collisions at the liquid surface. Rotational distributions observed reveal two distinct scattering pathways, (i) molecules that trap, thermalize and eventually desorb from the surface (trapping-desorption, TD), and (ii) those that undergo prompt recoil (impulsive scattering, IS) prior to complete equilibration with the liquid surface. Thermally desorbing NO molecules are found to have rotational temperatures close to, but slightly cooler than the surface temperature, indicative of rotational dependent sticking probabilities on liquid surfaces. Nitric oxide is a radical with multiple low-lying electronic states that serves as an ideal candidate for exploring nonadiabatic state-changing collision dynamics at the gas-liquid interface, which induce significant excitation from ground (2pi1/2) to excited (2pi 3/2) spin-orbit states. Molecular beam scattering of supersonically cooled NO from hot molten metals (Ga and Au, Ts = 300 - 1400 K) is also explored, which provide preliminary evidence for vibrational excitation of NO mediated by thermally populated electron-hole pairs in the hot, conducting liquid metals. The results highlight the presence of electronically nonadiabatic effects and build toward a more complete characterization of energy transfer dynamics at gas-liquid interfaces.
Surface Effect on Vibration of Y-SWCNTs Embedded on Pasternak Foundation Conveying Viscose Fluid
Directory of Open Access Journals (Sweden)
A. Ghorbanpour-Arani
2015-01-01
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.
Apparatus for measuring surface movement of an object that is subjected to external vibrations
Kotidis, P.A.; Woodroffe, J.A.; Rostler, P.S.
1997-04-22
A system for non-destructively measuring an object and controlling industrial processes in response to the measurement is disclosed in which an impulse laser generates a plurality of sound waves over timed increments in an object. A polarizing interferometer is used to measure surface movement of the object caused by the sound waves and sensed by phase shifts in the signal beam. A photon multiplier senses the phase shift and develops an electrical signal. A signal conditioning arrangement modifies the electrical signals to generate an average signal correlated to the sound waves which in turn is correlated to a physical or metallurgical property of the object, such as temperature, which property may then be used to control the process. External, random vibrations of the workpiece are utilized to develop discernible signals which can be sensed in the interferometer by only one photon multiplier. In addition the interferometer includes an arrangement for optimizing its sensitivity so that movement attributed to various waves can be detected in opaque objects. The interferometer also includes a mechanism for sensing objects with rough surfaces which produce speckle light patterns. Finally the interferometer per se, with the addition of a second photon multiplier is capable of accurately recording beam length distance differences with only one reading. 38 figs.
Static and dynamic friction of hierarchical surfaces.
Costagliola, Gianluca; Bosia, Federico; Pugno, Nicola M
2016-12-01
Hierarchical structures are very common in nature, but only recently have they been systematically studied in materials science, in order to understand the specific effects they can have on the mechanical properties of various systems. Structural hierarchy provides a way to tune and optimize macroscopic mechanical properties starting from simple base constituents and new materials are nowadays designed exploiting this possibility. This can be true also in the field of tribology. In this paper we study the effect of hierarchical patterned surfaces on the static and dynamic friction coefficients of an elastic material. Our results are obtained by means of numerical simulations using a one-dimensional spring-block model, which has previously been used to investigate various aspects of friction. Despite the simplicity of the model, we highlight some possible mechanisms that explain how hierarchical structures can significantly modify the friction coefficients of a material, providing a means to achieve tunability.
Dynamic Analysis of an Office Building due to Vibration from Road Construction Activities
Chik, T. N. T.; Kamil, M. R. H.; Yusoff, N. A.; Ibrahim, M. H. W.
2018-04-01
Construction activities are widely known as one of the predominant sources of man-made vibrations that able to create nuisance towards any adjacent building, and this includes the road construction operations. Few studies conclude the construction-induced vibration may be harmful directly and indirectly towards the neighbouring building. This lead to the awareness of study the building vibration response of concrete masonry load bearing system and its vibrational performance towards the road construction activities. This study will simulate multi-storey office building of Sekolah Menengah Kebangsaan (SMK) Bandar Enstek at Negeri Sembilan by using finite element vibration analyses. The excitation of transient loads from ground borne vibrations which triggered by the road construction activities are modelled into the building. The vibration response was recorded during in-situ ambient vibration test by using Laser Doppler Vibrometer (LDV), which specifically performed on four different locations. The finite element simulation process was developed in the commercial FEA software ABAQUS. Then, the experimental data was processed and evaluated in MATLAB ModalV to assess the vibration criteria of the floor in building. As a result, the vibration level of floor in building is fall under VC-E curve which was under the maximum permissible level for office building (VC-ISO). The vibration level on floor is acceptable within the limit that have been referred.
García Plaza, E.; Núñez López, P. J.
2018-01-01
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.
Shen, Tonghao; Su, Neil Qiang; Wu, Anan; Xu, Xin
2014-03-05
In this work, we first review the perturbative treatment of an oscillator with cubic anharmonicity. It is shown that there is a quantum-classical correspondence in terms of mean displacement, mean-squared displacement, and the corresponding variance in the first-order perturbation theory, provided that the amplitude of the classical oscillator is fixed at the zeroth-order energy of quantum mechanics EQM (0). This correspondence condition is realized by proposing the extended Langevin dynamics (XLD), where the key is to construct a proper driving force. It is assumed that the driving force adopts a simple harmonic form with its amplitude chosen according to EQM (0), while the driving frequency chosen as the harmonic frequency. The latter can be improved by using the natural frequency of the system in response to the potential if its anharmonicity is strong. By comparing to the accurate numeric results from discrete variable representation calculations for a set of diatomic species, it is shown that the present method is able to capture the large part of anharmonicity, being competitive with the wave function-based vibrational second-order perturbation theory, for the whole frequency range from ∼4400 cm(-1) (H2 ) to ∼160 cm(-1) (Na2 ). XLD shows a substantial improvement over the classical molecular dynamics which ceases to work for hard mode when zero-point energy effects are significant. Copyright © 2013 Wiley Periodicals, Inc.
Vibrational properties of the amide group in acetanilide: A molecular-dynamics study
Campa, Alessandro; Giansanti, Andrea; Tenenbaum, Alexander
1987-09-01
A simplified classical model of acetanilide crystal is built in order to study the mechanisms of vibrational energy transduction in a hydrogen-bonded solid. The intermolecular hydrogen bond is modeled by an electrostatic interaction between neighboring excess charges on hydrogen and oxygen atoms. The intramolecular interaction in the peptide group is provided by a dipole-charge interaction. Forces are calculated up to second-order terms in the atomic displacements from equilibrium positions; the model is thus a chain of nonlinear coupled oscillators. Numerical molecular-dynamics experiments are performed on chain segments of five molecules. The dynamics is ordered, at all temperatures. Energy is widely exchanged between the stretching and the bending of the N-H bond, with characteristic times of the order of 0.2 ps. Energy transduction through the H bond is somewhat slower and of smaller amplitude, and is strongly reduced when the energies of the two bound molecules are very different: This could reduce the dissipation of localized energy fluctuations.
Application of Time-Delay Absorber to Suppress Vibration of a Dynamical System to Tuned Excitation.
El-Ganaini, W A A; El-Gohary, H A
2014-08-01
In this work, we present a comprehensive investigation of the time delay absorber effects on the control of a dynamical system represented by a cantilever beam subjected to tuned excitation forces. Cantilever beam is one of the most widely used system in too many engineering applications, such as mechanical and civil engineering. The main aim of this work is to control the vibration of the beam at simultaneous internal and combined resonance condition, as it is the worst resonance case. Control is conducted via time delay absorber to suppress chaotic vibrations. Time delays often appear in many control systems in the state, in the control input, or in the measurements. Time delay commonly exists in various engineering, biological, and economical systems because of the finite speed of the information processing. It is a source of performance degradation and instability. Multiple time scale perturbation method is applied to obtain a first order approximation for the nonlinear differential equations describing the system behavior. The different resonance cases are reported and studied numerically. The stability of the steady-state solution at the selected worst resonance case is investigated applying Runge-Kutta fourth order method and frequency response equations via Matlab 7.0 and Maple11. Time delay absorber is effective, but within a specified range of time delay. It is the critical factor in selecting such absorber. Time delay absorber is better than the ordinary one as from the effectiveness point of view. The effects of the different absorber parameters on the system behavior and stability are studied numerically. A comparison with the available published work showed a close agreement with some previously published work.
Korayem, A. H.; Abdi, M.; Korayem, M. H.
2018-06-01
The surface topography in nanoscale is one of the most important applications of AFM. The analysis of piezoelectric microcantilevers vibration behavior is essential to improve the AFM performance. To this end, one of the appropriate methods to simulate the dynamic behavior of microcantilever (MC) is a numerical solution with FEM in the 3D modeling using COMSOL software. The present study aims to simulate different geometries of the four-layered AFM piezoelectric MCs in 2D and 3D modeling in a liquid medium using COMSOL software. The 3D simulation was done in a spherical container using FSI domain in COMSOL. In 2D modeling by applying Hamilton's Principle based on Euler-Bernoulli Beam theory, the governing motion equation was derived and discretized with FEM. In this mode, the hydrodynamic force was assumed with a string of spheres. The effect of this force along with the squeezed-film force was considered on MC equations. The effect of fluid density and viscosity on the MC vibrations that immersed in different glycerin solutions was investigated in 2D and 3D modes and the results were compared with the experimental results. The frequencies and time responses of MC close to the surface were obtained considering tip-sample forces. The surface topography of MCs different geometries were compared in the liquid medium and the comparison was done in both tapping and non-contact mode. Various types of surface roughness were considered in the topography for MC different geometries. Also, the effect of geometric dimensions on the surface topography was investigated. In liquid medium, MC is installed at an oblique position to avoid damaging the MC due to the squeezed-film force in the vicinity of MC surface. Finally, the effect of MC's angle on surface topography and time response of the system was investigated.
International Nuclear Information System (INIS)
Kardinal, I.
1998-01-01
The complementary techniques of HR-XPS and HREELS have been applied to two distinct problems. The first studies adsorption and dissociation of C 2 N 2 on Ni (110) at room temperature (RT) and at 90 K and its co-adsorption with CO. At RT C 2 N 2 dissociates and forms a c(2x2)-CN structure. The resulting CN is found to be bound in the grooves of the (110) surface yielding the lowest C-N vibrational energy yet observed. C 2 N 2 was found to dissociate even at 90 K however the resulting CN overlayer after warming to RT showed remarkable differences to that of the RT adsorption. As well as the in-groove species a number of adsorption sites on the ridges with a bond order higher have been identified. Preadsorbed CO is completely driven of the Ni (110) surface by co-adsorption of CN at RT. HREELS indicates that first CO is desorbed from the on-top-sites and then from the bridge-sites of the (110)-ridges involving a considerable increase of the HREELS cross section for the CO on the bridge-sites. Also the signal intensity of the coadsorbed CN is suppressed by the CO present on the surface. The second study investigated the adsorption of bithiophene (BiT) on clean Ni (110) and the S-modified c(2x2)-S-Ni (110) and p(4x1)-S-Ni (110). The latter provided a strongly structured substrate which forced the assembly of the adsorbed BiT-molecules. The high degree of order of this adsorbate/substrate system was obvious in both the HR-XPS results and the BREELS results with strong azimuthal anisotropy. This system was used to asses the ability to use the HREELS impact selection rules to determine molecular orientation of a reasonably complex adsorbate overlayer. (author)
The surface energy, thermal vibrations of dislocation lines and the critical crack extension force
International Nuclear Information System (INIS)
Chiang, Chien.
1979-09-01
The connections between atomic structure and mechanical properties of metals are interested by many physicist and mechanists recently. The authors of this paper try to connect the fracture of materials with the surface energy and dislocation properties, which may be treated with lattice dynamics and electron theory of solids. It shows that to combine the knowledge of solid state physics and fracture mechanics is quite important. (author)
International Nuclear Information System (INIS)
Fry-Petit, A. M.; Sheckelton, J. P.; McQueen, T. M.; Rebola, A. F.; Fennie, C. J.; Mourigal, M.; Valentine, M.; Drichko, N.
2015-01-01
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, LiZn 2 Mo 3 O 8 , this approach allows direct assignment of the constrained rotational mode of Mo 3 O 13 clusters and internal modes of MoO 6 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
Fluid free surface effect on the vibration analysis of cylindrical shells
International Nuclear Information System (INIS)
Lakis, A.A.; Brusuc, G.; Toorani, M.
2007-01-01
The present study is to investigate the effect of free surface motion of the fluid on the dynamic behavior of the thin-walled cylindrical shells. This paper outlines a semi-analytical approach to dynamic analysis of the fluid-filled horizontal cylindrical shell taking into account the free surface motion effect. The aim of the method is to provide a general approach that can be used for both analysis and synthesis of fluid structure interaction problems in the horizontal cylindrical shells where the dynamic interaction of a flexible structure and incompressible and inviscid flow is in focus. The approach is very general and allows for dynamic analysis of both uniform and non-uniform cylindrical shell considering the fluid forces including the sloshing effect exerted on the structure. The hybrid method developed in this work is on the basis of a combination of the classical finite element approach and the thin shell theory to determine the specific displacement functions. Mass and stiffness matrices of the shell are determined by precise analytical integration. A potential function is considered to develop the dynamic pressure due to the fluid. The kinetic and potential energies are evaluated for a range of fluid height to find the influence of the fluid on the dynamic responses of the structure. The influence of the physical and geometrical parameters on the fluid-structure system has been considered in the numerical solutions. When these results are compared with corresponding results available in the literature, both theory and experiment, very good agreement is obtained. (authors)
International Nuclear Information System (INIS)
Ree, J.; Yoon, S. H.; Park, K. G.; Kim, Y. H.
2004-01-01
We have calculated the probability of HBr formation and energy disposal of the reaction exothermicity in HBr produced from the reaction of gas-phase bromine with highly covered chemisorbed hydrogen atoms on a Si (001)-(2 x 1) surface. The reaction probability is about 0.20 at gas temperature 1500 K and surface temperature 300 K. Raising the initial vibrational state of the adsorbate(H)-surface(Si) bond from the ground to v = 1, 2 and 3 states causes the vibrational, translational and rotational energies of the product HBr to increase equally. However, the vibrational and translational motions of product HBr share most of the reaction energy. Vibrational population of the HBr molecules produced from the ground state adsorbate-surface bond (vHSi = 0) follows the Boltzmann distribution, but it deviates seriously from the Boltzmann distribution when the initial vibrational energy of the adsorbate-surface bond increases. When the vibration of the adsorbate-surface bond is in the ground state, the amount of energy dissipated into the surface is negative, while it becomes positive as vHSi increases. The energy distributions among the various modes weakly depends on surface temperature in the range of 0-600 K, regardless of the initial vibrational state of H(ad)-Si(s) bond
Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin
2017-06-01
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.
Energy Technology Data Exchange (ETDEWEB)
Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin, E-mail: ganzhiyin@126.com
2017-06-15
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.
Padula, Daniele; Lee, Myeong H; Claridge, Kirsten; Troisi, Alessandro
2017-11-02
In this paper, we adopt an approach suitable for monitoring the time evolution of the intramolecular contribution to the spectral density of a set of identical chromophores embedded in their respective environments. We apply the proposed method to the Fenna-Matthews-Olson (FMO) complex, with the objective to quantify the differences among site-dependent spectral densities and the impact of such differences on the exciton dynamics of the system. Our approach takes advantage of the vertical gradient approximation to reduce the computational demands of the normal modes analysis. We show that the region of the spectral density that is believed to strongly influence the exciton dynamics changes significantly in the timescale of tens of nanoseconds. We then studied the impact of the intramolecular vibrations on the exciton dynamics by considering a model of FMO in a vibronic basis and neglecting the interaction with the environment to isolate the role of the intramolecular exciton-vibration coupling. In agreement with the assumptions in the literature, we demonstrate that high frequency modes at energy much larger than the excitonic energy splitting have negligible influence on exciton dynamics despite the large exciton-vibration coupling. We also find that the impact of including the site-dependent spectral densities on exciton dynamics is not very significant, indicating that it may be acceptable to apply the same spectral density on all sites. However, care needs to be taken for the description of the exciton-vibrational coupling in the low frequency part of intramolecular modes because exciton dynamics is more susceptible to low frequency modes despite their small Huang-Rhys factors.
Theory of vibration protection
Karnovsky, Igor A
2016-01-01
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...
Simulation of dynamic processes when machining transition surfaces of stepped shafts
Maksarov, V. V.; Krasnyy, V. A.; Viushin, R. V.
2018-03-01
The paper addresses the characteristics of stepped surfaces of parts categorized as "solids of revolution". It is noted that in the conditions of transition modes during the switch to end surface machining, there is cutting with varied load intensity in the section of the cut layer, which leads to change in cutting force, onset of vibrations, an increase in surface layer roughness, a decrease of size precision, and increased wear of a tool's cutting edge. This work proposes a method that consists in developing a CNC program output code that allows one to process complex forms of stepped shafts with only one machine setup. The authors developed and justified a mathematical model of a technological system for mechanical processing with consideration for the resolution of tool movement at the stages of transition processes to assess the dynamical stability of a system in the process of manufacturing stepped surfaces of parts of “solid of revolution” type.
Chemical Dynamics at Surfaces of Metal Nanomaterials
2014-07-23
distributed ermined bas 2 2 2 cos 1 2cos iagonal pea ively. From angle betw le-mode 2D 2D-IR spec ss peak pair e excitation nd (E) A s...ron/vibratio larger than maller than tatively des f the vibrat hmarked w n in fig.46,7 olutions.15,1 egregate bec protein bui c “FRET” w r method ca
Chiariello, Maria Gabriella; Rega, Nadia
2018-03-22
Advances in time-resolved vibrational spectroscopy techniques provided a new stimulus for understanding the transient molecular dynamics triggered by the electronic excitation. The detailed interpretation of such time-dependent spectroscopic signals is a challenging task from both experimental and theoretical points of view. We simulated and analyzed the transient photorelaxation of the pyranine photoacid in aqueous solution, with special focus on structural parameters and low frequency skeleton modes that are possibly preparatory for the photoreaction occurring at later time, as suggested by experimental spectroscopic studies. To this aim, we adopted an accurate computational protocol that combines excited state ab initio molecular dynamics within an hybrid quantum mechanical/molecular mechanics framework and a time-resolved vibrational analysis based on the Wavelet transform. According to our results, the main nuclear relaxation on the excited potential energy surface is completed in about 500 fs, in agreement with experimental data. The rearrangement of C-C bonds occurs according to a complex vibrational dynamics, showing oscillatory patterns that are out of phase and modulated by modes below 200 cm -1 . We also analyzed in both the ground and the excited state the evolution of some structural parameters involved in excited state proton transfer reaction, namely, those involving the pyranine and the water molecule hydrogen bonded to the phenolic O-H group. Both the hydrogen bond distance and the intermolecular orientation are optimized in the excited state, resulting in a tighter proton donor-acceptor couple. Indeed, we found evidence that collective low frequency skeleton modes, such as the out of plane wagging at 108 cm -1 and the deformation at 280 cm -1 , are photoactivated by the ultrafast part of the relaxation and modulate the pyranine-water molecule rearrangement, favoring the preparatory step for the photoreactivity.
Velarde, Luis; Wang, Hong-fei
2013-08-01
While in principle the frequency-domain and time-domain spectroscopic measurements should generate identical information for a given molecular system, the inhomogeneous character of surface vibrations in sum-frequency generation vibrational spectroscopy (SFG-VS) studies has only been studied with time-domain SFG-VS by mapping the decay of the vibrational polarization using ultrafast lasers, this due to the lack of SFG vibrational spectra with high enough spectral resolution and accurate enough lineshape. Here, with the recently developed high-resolution broadband SFG-VS (HR-BB-SFG-VS) technique, we show that the inhomogeneous lineshape 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 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 linewidth 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° 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/accommodated into the 8CB monolayer, a unique phenomenon for the nCB Langmuir monolayers reported previously.
Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So
2017-09-01
A new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss-Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm-1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.
International Nuclear Information System (INIS)
Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So
2017-01-01
Here, a new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm -1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.
Ramachandran, Rahul; Maani, Nazanin; Rayz, Vitaliy L; Nosonovsky, Michael
2016-08-06
We study the effect of small-amplitude fast vibrations and small-amplitude spatial patterns on various systems involving wetting and liquid flow, such as superhydrophobic surfaces, membranes and flow pipes. First, we introduce a mathematical method of averaging the effect of small spatial and temporal patterns and substituting them with an effective force. Such an effective force can change the equilibrium state of a system as well as a phase state, leading to surface texture-induced and vibration-induced phase control. Vibration and patterns can effectively jam holes in vessels with liquid, separate multi-phase flow, change membrane properties, result in propulsion and locomotion and lead to many other multi-scale, nonlinear effects including the shark-skin effect. We discuss the application of such effects to blood flow for novel biomedical 'haemophobic' applications which can prevent blood clotting and thrombosis by controlling the surface pattern at a wall of a vessel (e.g. a catheter or stent).This article is part of the themed issue 'Bioinspired hierarchically structured surfaces for green science'. © 2016 The Author(s).
Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool
Directory of Open Access Journals (Sweden)
Mo Yang
2018-03-01
Full Text Available Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM, this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. And the finite element modal analysis model of the shafting is established. The results of the modified TMM and finite element analysis (FEA show that the modified TMM can effectively predict the critical rotary speed of CFRP drive-line. And the critical rotary speed of CFRP drive-line is 20% higher than that of the original metal drive-line. Then, the vibration of the CFRP and the metal drive-line were tested. The test results show that application of the CFRP drive shaft in the drive-line can effectively reduce the vibration of the heavy-duty machine tool. Keywords: CFRP drive-line system, Dynamic behavior, Transfer matrix, Vibration measurement
A Nonlinear Dynamic Model and Free Vibration Analysis of Deployable Mesh Reflectors
Shi, H.; Yang, B.; Thomson, M.; Fang, H.
2011-01-01
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.
Energy Technology Data Exchange (ETDEWEB)
Tully, John C. [Yale Univ., New Haven, CT (United States)
2017-06-10
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.
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)
2014-05-15
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.
Designing a hand rest tremor dynamic vibration absorber using H2 optimization method
International Nuclear Information System (INIS)
Rahnavard, Mostafa; Dizaji, Ahmad F.; Hashemi, Mojtaba; Faramand, Farzam
2014-01-01
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 2 optimization criterion is probably more desirable than the popular H ∞ optimization method and was implemented in this research. The objective of H 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 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 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 1 . The objective function also decreased by more than 46%. Then, two types of random inputs were considered. For the first type, θ 1 and θ 2 revealed 60% and 39% reduction in their rms values, whereas for the second type, 33% and 50% decrease was observed.
Yang, Zheng; Bahar, Ivet; Widom, Michael
2009-06-03
Coarse-grained elastic network models elucidate the fluctuation dynamics of proteins around their native conformations. Low-frequency collective motions derived by simplified normal mode analysis are usually involved in biological function, and these motions often possess noteworthy symmetries related to the overall shape of the molecule. Here, insights into these motions and their frequencies are sought by considering continuum models with appropriate symmetry and boundary conditions to approximately represent the true atomistic molecular structure. We solve the elastic wave equations analytically for the case of spherical symmetry, yielding a symmetry-based classification of molecular motions together with explicit predictions for their vibrational frequencies. We address the case of icosahedral symmetry as a perturbation to the spherical case. Applications to lumazine synthase, satellite tobacco mosaic virus, and brome mosaic virus show that the spherical elastic model efficiently provides insights on collective motions that are otherwise obtained by detailed elastic network models. A major utility of the continuum models is the possibility of estimating macroscopic material properties such as the Young's modulus or Poisson's ratio for different types of viruses.
Demoli, Nazif; Vukicevic, Dalibor
2004-10-15
A method of detecting displacements of a surface from its steady-state position to its equilibrium position while it is vibrating has been developed by use of time-average digital holographic interferometry. This method permits extraction of such a hidden deformation by creating two separated systems of interferogram fringes: one corresponding to a time-varying resonantly oscillating optical phase, the other to the stationary phase modification. A mathematical description of the method and illustrative results of experimental verification are presented.
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)
2016-09-09
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 H_{2}, H_{2}O and CH_{4} 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).
Rahman, N.; Alam, M. N.
2018-02-01
Vibration response analysis of a hybrid beam with surface mounted patch piezoelectric layer is presented in this work. A one dimensional finite element (1D-FE) model based on efficient layerwise (zigzag) theory is used for the analysis. The beam element has eight mechanical and a variable number of electrical degrees of freedom. The beams are also modelled in 2D-FE (ABAQUS) using a plane stress piezoelectric quadrilateral element for piezo layers and a plane stress quadrilateral element for the elastic layers of hybrid beams. Results are presented to assess the effect of size of piezoelectric patch layer on the free and forced vibration responses of thin and moderately thick beams under clamped-free and clamped-clamped configurations. The beams are subjected to unit step loading and harmonic loading to obtain the forced vibration responses. The vibration control using in phase actuation potential on piezoelectric patches is also studied. The 1D-FE results are compared with the 2D-FE results.
Dynamic Characteristics of Flow Induced Vibration in a Rotor-Seal System
Directory of Open Access Journals (Sweden)
Nan Zhang
2011-01-01
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.
Hydration dynamics near a model protein surface
International Nuclear Information System (INIS)
Russo, Daniela; Hura, Greg; Head-Gordon, Teresa
2003-01-01
The evolution of water dynamics from dilute to very high concentration solutions of a prototypical hydrophobic amino acid with its polar backbone, N-acetyl-leucine-methylamide (NALMA), is studied by quasi-elastic neutron scattering and molecular dynamics simulation for both the completely deuterated and completely hydrogenated leucine monomer. We observe several unexpected features in the dynamics of these biological solutions under ambient conditions. The NALMA dynamics shows evidence of de Gennes narrowing, an indication of coherent long timescale structural relaxation dynamics. The translational water dynamics are analyzed in a first approximation with a jump diffusion model. At the highest solute concentrations, the hydration water dynamics is significantly suppressed and characterized by a long residential time and a slow diffusion coefficient. The analysis of the more dilute concentration solutions takes into account the results of the 2.0M solution as a model of the first hydration shell. Subtracting the first hydration layer based on the 2.0M spectra, the translational diffusion dynamics is still suppressed, although the rotational relaxation time and residential time are converged to bulk-water values. Molecular dynamics analysis shows spatially heterogeneous dynamics at high concentration that becomes homogeneous at more dilute concentrations. We discuss the hydration dynamics results of this model protein system in the context of glassy systems, protein function, and protein-protein interfaces
International Nuclear Information System (INIS)
Zhang, Xiaofei; Ye, Xuan; Li, Xide
2016-01-01
In this paper, we present a cantilever-probe system excited by a piezoelectric actuator, and use it to measure the dynamic mechanical properties of a micro- and nanoscale fiber. Coupling the fiber to the free end of the cantilever probe, we found the dynamic stiffness and damping coefficient of the fiber from the resonance frequency and the quality factor of the fiber-cantilever-probe system. The properties of Bacillus subtilis fibers measured using our proposed system agreed with tensile measurements, validating our method. Our measurements show that the piezoelectric actuator coupled to cantilever probe can be made equivalent to a clamped cantilever with an effective length, and calculated results show that the errors of measured natural frequency of the system can be ignored if the coupled fiber has an inclination angle of alignment of less than 10°. A sensitivity analysis indicates that the first or second resonant mode is the sensitive mode to test the sample’s dynamic stiffness, while the damping property has different sensitivities for the first four modes. Our theoretical analysis demonstrates that the double-cantilever probe is also an effective sensitive structure that can be used to perform dynamic loading and characterize dynamic response. Our method has the advantage of using amplitude-frequency curves to obtain the dynamic mechanical properties without directly measuring displacements and forces as in tensile tests, and it also avoids the effects of the complex surface structure and deformation presenting in contact resonance method. Our method is effective for measuring the dynamic mechanical properties of fiber-like one-dimensional (1D) materials. (paper)
Zhang, Xiaofei; Ye, Xuan; Li, Xide
2016-08-01
In this paper, we present a cantilever-probe system excited by a piezoelectric actuator, and use it to measure the dynamic mechanical properties of a micro- and nanoscale fiber. Coupling the fiber to the free end of the cantilever probe, we found the dynamic stiffness and damping coefficient of the fiber from the resonance frequency and the quality factor of the fiber-cantilever-probe system. The properties of Bacillus subtilis fibers measured using our proposed system agreed with tensile measurements, validating our method. Our measurements show that the piezoelectric actuator coupled to cantilever probe can be made equivalent to a clamped cantilever with an effective length, and calculated results show that the errors of measured natural frequency of the system can be ignored if the coupled fiber has an inclination angle of alignment of less than 10°. A sensitivity analysis indicates that the first or second resonant mode is the sensitive mode to test the sample’s dynamic stiffness, while the damping property has different sensitivities for the first four modes. Our theoretical analysis demonstrates that the double-cantilever probe is also an effective sensitive structure that can be used to perform dynamic loading and characterize dynamic response. Our method has the advantage of using amplitude-frequency curves to obtain the dynamic mechanical properties without directly measuring displacements and forces as in tensile tests, and it also avoids the effects of the complex surface structure and deformation presenting in contact resonance method. Our method is effective for measuring the dynamic mechanical properties of fiber-like one-dimensional (1D) materials.
Ge, Aimin; Matsusaki, Michiya; Qiao, Lin; Akashi, Mitsuru; Ye, Shen
2016-04-26
Sum frequency generation (SFG) vibrational spectroscopy was employed to investigate the surface structures of polyelectrolyte multilayers (PEMs) constructed by sequentially alternating adsorption of poly(diallyldimethylammonium chloride) (PDDA) and poly(styrenesulfonate) (PSS). It was found that the surface structures and surface charge density of the as-deposited PEMs of PDDA/PSS significantly depend on the concentration of sodium chloride (NaCl) present in the polyelectrolyte solutions. Furthermore, it was found that the surface structure of the as-deposited PEMs is in a metastable state and will reach the equilibrium state by diffusion of the polyelectrolyte chain after an aging process, resulting in a polyelectrolyte mixture on the PEM surfaces.
Vibrational relaxation dynamics of SD molecules in As2S3: Observation of an anomalous isotope effect
International Nuclear Information System (INIS)
Engholm, J.R.; Happek, U.; Rella, C.W.
1995-01-01
It is generally assumed that the vibrational relaxation of molecular impurities in crystals and glasses mainly depends on the order of the decay process, with lower order processes leading to more rapid relaxation (a behavior that is known under the term open-quotes gap-lawclose quotes). Here we present measurements that contradict this assumption. Using high intensity psec pulses of the Stanford FEL we measured the relaxation rate of the SD vibrational stretch mode (at a frequency of 1800 cm) by applying a pump-probe technique. We find relaxation rates on the order of 2x10 9 sec -1 , which are a factor of 2 lower than those found for the isotope molecule SH (at a frequency of about 2500 cm - 1 ) in the same host 1 . We recall that the relaxation of the SD vibrational stretch mode is controlled by a lower order process as compared to the SH molecule, which is due to the smaller number of host vibrational quanta to match the energy of the stretch mode; a fact we have confirmed experimentally by temperature dependent relaxation measurements. Thus our remits are in marked contrast to the so-called open-quotes Gap-Lawclose quotes and emphasize the importance of the molecule - host coupling in the relaxation dynamics
Directory of Open Access Journals (Sweden)
Francesco Castellani
2017-11-01
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.
Dynamic Equilibrium Mechanism for Surface Nanobubble Stabilization
Brenner, Michael P.; Lohse, Detlef
2008-01-01
Recent experiments have convincingly demonstrated the existence of surface nanobubbles on submerged hydrophobic surfaces. However, classical theory dictates that small gaseous bubbles quickly dissolve because their large Laplace pressure causes a diffusive outflux of gas. Here we suggest that the
Atomic probes of surface structure and dynamics
International Nuclear Information System (INIS)
Heller, E.J.; Jonsson, H.
1992-01-01
The following were studied: New semiclassical method for scattering calculations, He atom scattering from defective Pt surfaces, He atom scattering from Xe overlayers, thermal dissociation of H 2 on Cu(110), spin flip scattering of atoms from surfaces, and Car-Parrinello simulations of surface processes
Yu, Pingchao; Zhang, Dayi; Ma, Yanhong; Hong, Jie
2018-06-01
Fan Blade Out (FBO) from a running rotor of the turbofan engine will not only introduce the sudden unbalance and inertia asymmetry into the rotor, but also apply large impact load and induce rotor-to-stator rubbing on the rotor, which makes the mass, gyroscopic and stiffness matrixes of the dynamic equation become time-varying and highly nonlinear, consequently leads to the system's complicated vibration. The dynamic analysis of the aero-engine rotor system is one essential requirement of the authorities and is vital to the aero-engine's safety. The paper aims at studying the dynamic responses of the complicated dual-rotor systems at instantaneous and windmilling statuses when FBO event occurs. The physical process and mechanical characteristics of the FBO event are described qualitatively, based on which the dynamic modeling for an aero-engine dual-rotor system is carried out considering several excitations caused by FBO. Meanwhile the transient response during the instantaneous status and steady-state response at the windmilling status are obtained. The results reveal that the sudden unbalance can induce impact load to the rotor, and lead to the sharp increase of the vibration amplitude and reaction force. The rub-impact will apply constraint effects on the rotor and restrict the transient vibration amplitude, while the inertia asymmetry has little influence on the transient response. When the rotor with huge unbalance operates at windmilling status, the rub-impact turns to be the main factor determining the rotor's dynamic behavior, and several potential motion states, such as instable dry whip, intermittent rubbing and synchronous full annular rubbing would happen on certain conditions.
Thermal and vibration dynamic analysis of an induction motor using optical fiber Bragg gratings
Sousa, Kleiton d. M.; Dreyer, Uilian J.; Martelli, Cicero; Cardozo da Silva, Jean Carlos
2015-09-01
In this paper it is presented the results of temperature and vibration measurements in a Three-phase Induction Motor (TIM) running at no-load condition. Vibration and temperature analysis are the most successful techniques used for condition monitoring of induction motors. The vibration is measured using two FBGs installed inside of the motor between two subsequent stator teeth. The motor spectrum of vibration when power is at 60 Hz presents the frequencies 60 Hz, 120 Hz, 180 Hz, and 240 Hz as theoretically expected. For the temperature measurement two FBGs are encapsulated in an alumina tube fixed along the stator. The results show 0.9°C difference between the two FBG caused by the motor ventilation nearer of one FBG. These measurements can be used to determine TIM parameters and still be predictive maintenance tool.
Directory of Open Access Journals (Sweden)
Dashan Zhang
2016-04-01
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.
Halász, Gábor J; Csehi, András; Vibók, Ágnes; Cederbaum, Lorenz S
2014-12-26
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.
Barashkov, M. V.; Komyak, A. I.; Shashkov, S. N.
2000-03-01
The IR spectra and polarized Raman spectra of crystals of hexahydrates of zinc potassium and ammonium sulfates have been obtained experimentally at 93 K and at room temperature. The frequencies and modes of normal vibrations of the octahedral complex [Zn(H2O)6]2+ have been calculated. The assignment of the observed lines of the internal and external vibrations of the crystal cell has been made by calculations and by factor-group analysis.
Dynamic analysis of ITER tokamak. Based on results of vibration test using scaled model
International Nuclear Information System (INIS)
Takeda, Nobukazu; Kakudate, Satoshi; Nakahira, Masataka
2005-01-01
The vibration experiments of the support structures with flexible plates for the ITER major components such as toroidal field coil (TF coil) and vacuum vessel (VV) were performed using small-sized flexible plates aiming to obtain its basic mechanical characteristics such as dependence of the stiffness on the loading angle. The experimental results were compared with the analytical ones in order to estimate an adequate analytical model for ITER support structure with flexible plates. As a result, the bolt connection of the flexible plates on the base plate strongly affected on the stiffness of the flexible plates. After studies of modeling the connection of the bolts, it is found that the analytical results modeling the bolts with finite stiffness only in the axial direction and infinite stiffness in the other directions agree well with the experimental ones. Based on this, numerical analysis regarding the actual support structure of the ITER VV and TF coil was performed. The support structure composed of flexible plates and connection bolts was modeled as a spring composed of only two spring elements simulating the in-plane and out-of-plane stiffness of the support structure with flexible plates including the effect of connection bolts. The stiffness of both spring models for VV and TF coil agree well with that of shell models, simulating actual structures such as flexible plates and connection bolts based on the experimental results. It is therefore found that the spring model with the only two values of stiffness enables to simplify the complicated support structure with flexible plates for the dynamic analysis of the VV and TF coil. Using the proposed spring model, the dynamic analysis of the VV and TF coil for the ITER were performed to estimate the integrity under the design earthquake. As a result, it is found that the maximum relative displacement of 8.6 mm between VV and TF coil is much less than 100 mm, so that the integrity of the VV and TF coil of the
Dynamic air layer on textured superhydrophobic surfaces
Vakarelski, Ivan Uriev; Chan, Derek Y C; Marston, Jeremy; Thoroddsen, Sigurdur T
2013-01-01
-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
Studies on the substrate mediated vibrational excitation of CO/Si(100) by means of SFG spectroscopy
Energy Technology Data Exchange (ETDEWEB)
Han, Xu; Lass, Kristian; Balgar, Thorsten; Hasselbrink, Eckart [Universitaet Duisburg-Essen, Fachbereich Chemie, 45117 Essen (Germany)
2009-07-01
Vibrational excitations of adsorbates play an important role in chemical reaction dynamics. In the past decade CO on solid surfaces was chosen as adequate model system for studying vibrational relaxation dynamics. Our work is focused on the energy dissipation of vibrationally excited CO adsorbed on a silicon surface by means of IR/Vis sum frequency generation (SFG) spectroscopy. Here we present studies on substrate mediated excitation of vibrational modes of CO on Si(100) induced by UV radiation. We suppose the observation of highly excited internal stretch vibrations of CO caused by hot electrons generated within the silicon substrate.
Maj, Michał; Ahn, Changwoo; Kossowska, Dorota; Park, Kwanghee; Kwak, Kyungwon; Han, Hogyu; Cho, Minhaeng
2015-05-07
An infrared (IR) probe based on isonitrile (NC)-derivatized alanine 1 was synthesized and the vibrational properties of its NC stretching mode were investigated using FTIR and femtosecond IR pump-probe spectroscopy. It is found that the NC stretching mode is very sensitive to the hydrogen-bonding ability of solvent molecules. Moreover, its transition dipole strength is larger than that of nitrile (CN) in nitrile-derivatized IR probe 2. The vibrational lifetime of the NC stretching mode is found to be 5.5 ± 0.2 ps in both D2O and DMF solvents, which is several times longer than that of the azido (N3) stretching mode in azido-derivatized IR probe 3. Altogether these properties suggest that the NC group can be a very promising sensing moiety of IR probes for studying the solvation structure and dynamics of biomolecules.
Ebrahimi-Nejad, Salman; Boreiry, Mahya
2018-03-01
The bending, buckling and vibrational behavior of size-dependent piezoelectric nanobeams under thermo-magneto-mechano-electrical environment are investigated by performing a parametric study, in the presence of surface effects. The Gurtin-Murdoch surface elasticity and Eringen’s nonlocal elasticity theories are applied in the framework of Euler–Bernoulli beam theory to obtain a new non-classical size-dependent beam model for dynamic and static analyses of piezoelectric nanobeams. In order to satisfy the surface equilibrium equations, cubic variation of stress with beam thickness is assumed for the bulk stress component which is neglected in classical beam models. Results are obtained for clamped - simply-supported (C-S) and simply-supported - simply-supported (S-S) boundary conditions using a proposed analytical solution method. Numerical examples are presented to demonstrate the effects of length, surface effects, nonlocal parameter and environmental changes (temperature, magnetic field and external voltage) on deflection, critical buckling load and natural frequency for each boundary condition. Results of this study can serve as benchmarks for the design and analysis of nanostructures of magneto-electro-thermo-elastic materials.
Ishiyama, Tatsuya; Shirai, Shinnosuke; Okumura, Tomoaki; Morita, Akihiro
2018-06-01
Molecular dynamics (MD) simulations of KCl, NaCl, and CaCl2 solution/dipalmytoylphosphatidylcholine lipid interfaces were performed to analyze heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectra in relation to the interfacial water structure. The present MD simulation well reproduces the experimental spectra and elucidates a specific cation effect on the interfacial structure. The K+, Na+, and Ca2+ cation species penetrate in the lipid layer more than the anions in this order, due to the electrostatic interaction with negative polar groups of lipid, and the electric double layer between the cations and anions cancels the intrinsic orientation of water at the water/lipid interface. These mechanisms explain the HD-VSFG spectrum of the water/lipid interface and its spectral perturbation by adding the ions. The lipid monolayer reverses the order of surface preference of the cations at the solution/lipid interface from that at the solution/air interface.
Energy Technology Data Exchange (ETDEWEB)
Golibrzuch, Kai; Shirhatti, Pranav R.; Kandratsenka, Alexander; Wodtke, Alec M.; Bartels, Christof [Institute for Physical Chemistry, Georg August University of Göttingen, Göttingen 37077 (Germany); Max Planck Institute for Biophysical Chemistry, Göttingen 37077 (Germany); Rahinov, Igor [Department of Natural Sciences, The Open University of Israel, Ra' anana 4353701 (Israel); Auerbach, Daniel J. [Institute for Physical Chemistry, Georg August University of Göttingen, Göttingen 37077 (Germany); Max Planck Institute for Biophysical Chemistry, Göttingen 37077 (Germany); Department of Chemistry and Biochemistry, University of California Santa Barbara, Santa Barbara, California 93106 (United States)
2014-01-28
We present a combined experimental and theoretical study of NO(v = 3 → 3, 2, 1) scattering from a Au(111) surface at incidence translational energies ranging from 0.1 to 1.2 eV. Experimentally, molecular beam–surface scattering is combined with vibrational overtone pumping and quantum-state selective detection of the recoiling molecules. Theoretically, we employ a recently developed first-principles approach, which employs an Independent Electron Surface Hopping (IESH) algorithm to model the nonadiabatic dynamics on a Newns-Anderson Hamiltonian derived from density functional theory. This approach has been successful when compared to previously reported NO/Au scattering data. The experiments presented here show that vibrational relaxation probabilities increase with incidence energy of translation. The theoretical simulations incorrectly predict high relaxation probabilities at low incidence translational energy. We show that this behavior originates from trajectories exhibiting multiple bounces at the surface, associated with deeper penetration and favored (N-down) molecular orientation, resulting in a higher average number of electronic hops and thus stronger vibrational relaxation. The experimentally observed narrow angular distributions suggest that mainly single-bounce collisions are important. Restricting the simulations by selecting only single-bounce trajectories improves agreement with experiment. The multiple bounce artifacts discovered in this work are also present in simulations employing electronic friction and even for electronically adiabatic simulations, meaning they are not a direct result of the IESH algorithm. This work demonstrates how even subtle errors in the adiabatic interaction potential, especially those that influence the interaction time of the molecule with the surface, can lead to an incorrect description of electronically nonadiabatic vibrational energy transfer in molecule-surface collisions.
Directory of Open Access Journals (Sweden)
A Martowicz
2016-09-01
Full Text Available The paper presents the results of an application of response surface method to aid the analysis of variation of static and dynamic properties of micromirror. The multiphysics approach was taken into account to elaborate finite element model of electrostatically actuated microdevice and coupled analyses were carried out to yield the results. Used procedure of metamodel fitting is described and its quality is discussed. Elaborated approximations were used to perform the sensitivity analysis as well as to study the propagation of variation introduced by uncertain and control parameters. The input parameters deal with geometry, material properties and control voltage. As studied output characteristics there were chosen the resultant static vertical displacement of reflecting surfaces and the resonance frequency related to the first normal mode of vibration.
Theoretical Studies of the Structure and the Dynamics on Clean and Chemisorbed Metal Surfaces
Yang, Liqiu
Molecular dynamics (MD) and lattice dynamics (LD) techniques are employed to investigate several phenomena related to the structure and vibrations at metal surfaces. The MD simulations are performed with the many-body interaction potentials obtained using the Embedded-Atom Method (EAM). As specific examples, we present the results for Ag(100) at 300 K and Cu(100) at 150 K, 300 K, and 600 K. The calculated frequencies and polarizations of all surface modes and resonances at the high-symmetry points in the two-dimensional Brillouin zone are in good agreement with available data, as well as, existing lattice dynamics results with force constants obtained from first-principles calculations. Our calculated surface relaxation is also in reasonable agreement with the data. We also test a much simpler lattice dynamics model with nearest neighbor central force interactions, and conclude that it can reproduce the main features of the phonon modes, but only when adjustable surface parameters are used. Additionally, the temperature dependent studies of the phonon line-widths and the mean-square displacement (MSD) of surface atoms are indicative of enhanced surface anharmonicity. On several chemisorbed metal surfaces, for which force constants are not available from first-principles calculations or the EAM, we perform lattice dynamics studies of phonon dispersion curves using simple force-constant models. These studies provide reliable mean-square displacement of surface atoms and can distinguish between possible reconstruction patterns, the results being insensitive to the exact values of the surface parameters. On c(2 times 2)S-Ni(100), it is found that the parallel component of the mean-square displacement for sulfur is around 50% larger than the vertical component, but for the mean-square displacement of oxygen atoms in the system c(2 times 2)O-Ni(100), the opposite is the case. As regards surface reconstruction, for both p(2 times 1)O-Ag(110) and p(2 times 1)O-Ni(110
Energy Technology Data Exchange (ETDEWEB)
Sanson, A., E-mail: andrea.sanson@unipd.it [Dipartimento di Fisica e Astronomia - Università di Padova, Padova (Italy); Mathon, O.; Pascarelli, S. [ESRF - European Synchrotron Radiation Facility, Grenoble (France)
2014-06-14
The local vibrational dynamics of hematite (α-Fe{sub 2}O{sub 3}) has been investigated by temperature-dependent extended x-ray absorption fine structure spectroscopy and molecular dynamics simulations. The local dynamics of both the short and long nearest-neighbor Fe–O distances has been singled out, i.e., their local thermal expansion and the parallel and perpendicular mean-square relative atomic displacements have been determined, obtaining a partial agreement with molecular dynamics. No evidence of the Morin transition has been observed. More importantly, the strong anisotropy of relative thermal vibrations found for the short Fe–O distance has been related to its negative thermal expansion. The differences between the local dynamics of short and long Fe–O distances are discussed in terms of projection and correlation of atomic motion. As a result, we can conclude that the short Fe–O bond is stiffer to stretching and softer to bending than the long Fe–O bond.
Sahu, Neelesh Kumar; Andhare, Atul B.; Andhale, Sandip; Raju Abraham, Roja
2018-04-01
Present work deals with prediction of surface roughness using cutting parameters along with in-process measured cutting force and tool vibration (acceleration) during turning of Ti-6Al-4V with cubic boron nitride (CBN) inserts. Full factorial design is used for design of experiments using cutting speed, feed rate and depth of cut as design variables. Prediction model for surface roughness is developed using response surface methodology with cutting speed, feed rate, depth of cut, resultant cutting force and acceleration as control variables. Analysis of variance (ANOVA) is performed to find out significant terms in the model. Insignificant terms are removed after performing statistical test using backward elimination approach. Effect of each control variables on surface roughness is also studied. Correlation coefficient (R2 pred) of 99.4% shows that model correctly explains the experiment results and it behaves well even when adjustment is made in factors or new factors are added or eliminated. Validation of model is done with five fresh experiments and measured forces and acceleration values. Average absolute error between RSM model and experimental measured surface roughness is found to be 10.2%. Additionally, an artificial neural network model is also developed for prediction of surface roughness. The prediction results of modified regression model are compared with ANN. It is found that RSM model and ANN (average absolute error 7.5%) are predicting roughness with more than 90% accuracy. From the results obtained it is found that including cutting force and vibration for prediction of surface roughness gives better prediction than considering only cutting parameters. Also, ANN gives better prediction over RSM models.
Nonlinear dynamics in the perceptual grouping of connected surfaces.
Hock, Howard S; Schöner, Gregor
2016-09-01
Evidence obtained using the dynamic grouping method has shown that the grouping of an object's connected surfaces has properties characteristic of a nonlinear dynamical system. When a surface's luminance changes, one of its boundaries is perceived moving across the surface. The direction of this dynamic grouping (DG) motion indicates which of two flanking surfaces has been grouped with the changing surface. A quantitative measure of overall grouping strength (affinity) for adjacent surfaces is provided by the frequency of DG motion perception in directions promoted by the grouping variables. It was found that: (1) variables affecting surface grouping for three-surface objects evolve over time, settling at stable levels within a single fixation, (2) how often DG motion is perceived when a surface's luminance is perturbed (changed) depends on the pre-perturbation affinity state of the surface grouping, (3) grouping variables promoting the same surface grouping combine cooperatively and nonlinearly (super-additively) in determining the surface grouping's affinity, (4) different DG motion directions during different trials indicate that surface grouping can be bistable, which implies that inhibitory interactions have stabilized one of two alternative surface groupings, and (5) when alternative surface groupings have identical affinity, stochastic fluctuations can break the symmetry and inhibitory interactions can then stabilize one of the surface groupings, providing affinity levels are not too high (which results in bidirectional DG motion). A surface-grouping network is proposed within which boundaries vary in salience. Low salience or suppressed boundaries instantiate surface grouping, and DG motion results from changes in boundary salience. Copyright © 2015 Elsevier Ltd. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Schulze, Jan; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de [Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock (Germany); Shibl, Mohamed F., E-mail: mfshibl@qu.edu.qa; Al-Marri, Mohammed J. [Gas Processing Center, College of Engineering, Qatar University, P.O. Box 2713, Doha (Qatar)
2016-05-14
The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motion and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.
Boulesbaa, Abdelaziz; Borguet, Eric
2014-02-06
The dephasing dynamics of a vibrational coherence may reveal the interactions of chemical functional groups with their environment. To investigate this process at a surface, we employ free induction decay sum frequency generation (FID-SFG) to measure the time that it takes for free OH stretch oscillators at the charged (pH ≈ 13, KOH) interface of alumina/water (Al2O3/H2O) to lose their collective coherence. By employing noncollinear optical parametric amplification (NOPA) technology and nonlinear vibrational spectroscopy, we showed that the single free OH peak actually corresponds to two distinct oscillators oriented opposite to each other and measured the total dephasing time, T2, of the free OH stretch modes at the Al2O3/H2O interface with a sub-40 fs temporal resolution. Our results suggested that the free OH oscillators associated with interfacial water dephase on the time scale of 89.4 ± 6.9 fs, whereas the homogeneous dephasing of interfacial alumina hydroxyls is an order of magnitude slower.
Effect of surface modification and hybridization on dynamic ...
Indian Academy of Sciences (India)
Epoxy; Roystonea regia; glass; surface modification; hybridization; dynamic mechanical ... other advantages such as light weight, low cost, high specific ... ful technique to study the mechanical behaviour of mate- ... The test reveals response.
The ising model on the dynamical triangulated random surface
International Nuclear Information System (INIS)
Aleinov, I.D.; Migelal, A.A.; Zmushkow, U.V.
1990-01-01
The critical properties of Ising model on the dynamical triangulated random surface embedded in D-dimensional Euclidean space are investigated. The strong coupling expansion method is used. The transition to thermodynamical limit is performed by means of continuous fractions
Directory of Open Access Journals (Sweden)
Sang-Wook Kang
2016-03-01
Full Text Available A new formulation for the non-dimensional dynamic influence function method, which was developed by the authors, is proposed to efficiently extract eigenvalues and mode shapes of clamped plates with arbitrary shapes. Compared with the finite element and boundary element methods, the non-dimensional dynamic influence function method yields highly accurate solutions in eigenvalue analysis problems of plates and membranes including acoustic cavities. However, the non-dimensional dynamic influence function method requires the uneconomic procedure of calculating the singularity of a system matrix in the frequency range of interest for extracting eigenvalues because it produces a non-algebraic eigenvalue problem. This article describes a new approach that reduces the problem of free vibrations of clamped plates to an algebraic eigenvalue problem, the solution of which is straightforward. The validity and efficiency of the proposed method are illustrated through several numerical examples.
Energy Technology Data Exchange (ETDEWEB)
Park, Chang-Seok; Lim, Hee-Chang [Pusan Nat’l Univ., Busan (Korea, Republic of)
2017-01-15
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.
Lu, Cheng; Liu, Guodong; Liu, Bingguo; Chen, Fengdong; Zhuang, Zhitao; Xu, Xinke; Gan, Yu
2015-10-01
Absolute distance measurement systems are of significant interest in the field of metrology, which could improve the manufacturing efficiency and accuracy of large assemblies in fields such as aircraft construction, automotive engineering, and the production of modern windmill blades. Frequency scanning interferometry demonstrates noticeable advantages as an absolute distance measurement system which has a high precision and doesn't depend on a cooperative target. In this paper , the influence of inevitable vibration in the frequency scanning interferometry based absolute distance measurement system is analyzed. The distance spectrum is broadened as the existence of Doppler effect caused by vibration, which will bring in a measurement error more than 103 times bigger than the changes of optical path difference. In order to decrease the influence of vibration, the changes of the optical path difference are monitored by a frequency stabilized laser, which runs parallel to the frequency scanning interferometry. The experiment has verified the effectiveness of this method.
Dynamics of electrons and holes at surfaces
International Nuclear Information System (INIS)
Chulkov, E.V.; Leonardo, A.; Sklyadneva, I.Yu.; Silkin, V.M.
2007-01-01
We present ab initio calculation results for electron-phonon (e-ph) contribution to hole lifetime broadening of the X-bar surface state on Al(0 0 1). We show that e-ph coupling in this state is significantly stronger than in bulk Al at the Fermi level. It makes the e-ph decay channel very important in the formation of the hole decay in the surface state at X-bar. We also present the results for e-e lifetime broadening in a quantum-well state in 1 ML K/Cu(1 1 1). We show that this contribution is not negligible and is much larger than that in a surface state on Ag(1 1 1)
Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool
Yang, Mo; Gui, Lin; Hu, Yefa; Ding, Guoping; Song, Chunsheng
2018-03-01
Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM), this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. And the finite element modal analysis model of the shafting is established. The results of the modified TMM and finite element analysis (FEA) show that the modified TMM can effectively predict the critical rotary speed of CFRP drive-line. And the critical rotary speed of CFRP drive-line is 20% higher than that of the original metal drive-line. Then, the vibration of the CFRP and the metal drive-line were tested. The test results show that application of the CFRP drive shaft in the drive-line can effectively reduce the vibration of the heavy-duty machine tool.
International Nuclear Information System (INIS)
Karimian, Majid; Idris, M. H.; Ourdjini, A.; Muthu, Kali
2011-01-01
The paper presents the result of an experimental investigation conducted on medium aluminum silicon alloy casting- LM6, using no-vacuum assisted lost foam casting process. The study is directed for establishing the relationship between the flask vibrations times developed for molded sample on the casting integrity, surface penetration and coating inclusion defects of the casting. Four different flask vibration times namely 180, 120, 90 and 60 sec. were investigated. The casting integrity was investigated in terms of fulfilling in all portions and edges. The surface penetration was measured using optical microscope whilst image analyzer was used to quantify the percentage of coating inclusion in the casting. The results show that vibration time has significant influence on the fulfilling as well as the internal integrity of the lost foam casting. It was found that the lower vibration time produced comparatively sound casing.
Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool
Mo Yang; Lin Gui; Yefa Hu; Guoping Ding; Chunsheng Song
2018-01-01
Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM), this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. ...
CSIR Research Space (South Africa)
Shatalov, M
2009-05-01
Full Text Available stream_source_info Shatalov2_2009.pdf.txt stream_content_type text/plain stream_size 22572 Content-Encoding UTF-8 stream_name Shatalov2_2009.pdf.txt Content-Type text/plain; charset=UTF-8 1 DYNAMICS OF ROTATING... AND VIBRATING THIN HEMISPHERICAL SHELL WITH MASS AND DAMPING IMPERFECTIONS AND PARAMETRICALLY DRIVEN BY DISCRETE ELECTRODES Michael Shatalov1,2 and Charlotta Coetzee2 1Sensor Science and Technology (SST) of CSIR Material Science and Manufacturing (MSM...
Yu, Hua-Gen; Han, Huixian; Guo, Hua
2016-04-14
Vibrational energy levels of the ammonium cation (NH4(+)) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4(+) and ND4(+) exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. The low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm(-1).
Energy Technology Data Exchange (ETDEWEB)
Radu, I.E.
2006-03-15
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
Simon, Aude; Rapacioli, Mathias; Mascetti, Joëlle; Spiegelman, Fernand
2012-05-21
This paper reports structures, energetics, dynamics and spectroscopy of H2O and (H2O)2 systems adsorbed on coronene (C24H12), a compact polycyclic aromatic hydrocarbon (PAH). On-the-fly Born-Oppenheimer molecular dynamics simulations are performed for temperatures T varying from 10 to 300 K, on a potential energy surface obtained within the self-consistent-charge density-functional based tight-binding (SCC-DFTB) approach. Anharmonic infrared (IR) spectra are extracted from these simulations. We first benchmark the SCC-DFTB semi-empirical hamiltonian vs. DFT (Density Functional Theory) calculations that include dispersion, on (C6H6)(H2O)1,2 small complexes. We find that charge corrections and inclusion of dispersion contributions in DFTB are necessary to obtain consistent structures, energetics and IR spectra. Using this Hamiltonian, the structures, energetics and IR features of the low-energy isomers of (C24H12)(H2O)1,2 are found to be similar to the DFT ones, with evidence for a stabilizing edge-coordination. The temperature dependence of the motions of H2O and (H2O)2 on the surface of C24H12 is analysed, revealing ultra-fast periodic motion. The water dimer starts diffusing at a higher temperature than the water monomer (150 K vs. 10 K respectively), which appears to be consistent with the binding energies. Qualitative and quantitative analyses of the effects of T on the IR spectra are performed. Anharmonic factors in particular are derived and it is shown that they can be used as signatures for the presence of PAH-water complexes. Finally, this paper lays the foundations for the studies of larger (PAH)m(H2O)n clusters, that can be treated with the efficient computational approach benchmarked in this paper.
Coherent dynamics of the localized vibrational modes of hydrogen in CaF2
Wells, J. P. R.; Rella, C. W.; Bradley, I. V.; Galbraith, I.; Pidgeon, C. R.
2000-01-01
We report the observation of giant quantum coherence effects in the localized modes of ionized hydrogen in synthetic fluorite. Infrared free induction decay experiments on the substitutional H+ center thew dramatic modulations at negative delay times due to interference between multiple vibrational
Effects of reagent translational and vibrational energy on the dynamics of endothermic reactions
International Nuclear Information System (INIS)
Krajnovich, D.; Zhang, Z.; Huisken, F.; Shen, Y.R.; Lee, Y.T.
1981-07-01
The endothermic reactions Br + CH 3 I → CH 3 + IBr (ΔH 0 0 = 13 kcal/mole) and Br + CF 3 I → CF 3 + IBr (ΔH 0 0 = 11 kcal/mole) have been studied by the crossed molecular beams method. Detailed center-of-mass contour maps of the IBr product flux as a function of recoil velocity and scattering angle are derived. For both systems it is found that the IBr product is sharply backward scattered with respect to the incident Br dirction, and that most of the available energy goes into product translation. Vibrational enhancement of the Br + CF 3 I reaction was investigated by using the infrared multiphoton absorption process to prepare highly vibrationally excited CF 3 I. At a collision energy of 31 kcal/mole (several times the barrier height), reagent vibrational energy appears to be less effective than an equivalent amount of (additional) translational energy in promoting reaction. More forward scattered IBr is produced in reactions of Br with vibrationally hot CF 3 I
International Nuclear Information System (INIS)
Chu, P.M.Y.
1991-10-01
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 CH 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
Effects of reagent translational and vibrational energy on the dynamics of endothermic reactions
Energy Technology Data Exchange (ETDEWEB)
Krajnovich, D.; Zhang, Z.; Huisken, F.; Shen, Y.R.; Lee, Y.T.
1981-07-01
The endothermic reactions Br + CH/sub 3/I ..-->.. CH/sub 3/ + IBr (..delta..H/sub 0//sup 0/ = 13 kcal/mole) and Br + CF/sub 3/I ..-->.. CF/sub 3/ + IBr (..delta..H/sub 0//sup 0/ = 11 kcal/mole) have been studied by the crossed molecular beams method. Detailed center-of-mass contour maps of the IBr product flux as a function of recoil velocity and scattering angle are derived. For both systems it is found that the IBr product is sharply backward scattered with respect to the incident Br dirction, and that most of the available energy goes into product translation. Vibrational enhancement of the Br + CF/sub 3/I reaction was investigated by using the infrared multiphoton absorption process to prepare highly vibrationally excited CF/sub 3/I. At a collision energy of 31 kcal/mole (several times the barrier height), reagent vibrational energy appears to be less effective than an equivalent amount of (additional) translational energy in promoting reaction. More forward scattered IBr is produced in reactions of Br with vibrationally hot CF/sub 3/I.
The Shock and Vibration Bulletin. Part 4. Damping and Machinery Dynamics
1983-05-01
VIBRATION CHALLENGES IN J^.CROELECTRONICS MANUFACTURING Dr. Eric Ungar, Bolt Beranek and Newman, Inc., Cambridge, MA and Colin G. Gordon, Bolt...Modes)," Shock and Vibra- tion Bulletin No. 48, Sept. 1978. B.K. Wada, R. Bamford , and J.A. Garba, "Equivalent Spring-Mass Sys- tems: A Physical
First principles study of vibrational dynamics of ceria-titania hybrid clusters
Energy Technology Data Exchange (ETDEWEB)
Majid, Abdul, E-mail: abdulmajid40@yahoo.com; Bibi, Maryam [University of Gujrat, Department of Physics (Pakistan)
2017-04-15
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 TiO{sub 2}, whereas two IR active and one Raman active modes were observed for CeO{sub 2}. The comparative analysis indicates that the hybrid cluster CeTiO{sub 4} 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 CeTiO{sub 4} to tailor its properties for technological visible region applications in photocatalytic and electrochemical devices.
Dynamic surface properties of poly(methylalkyldiallylammonium chloride) solutions
Czech Academy of Sciences Publication Activity Database
Novikova, A. A.; Vlasov, P. S.; Lin, S.-Y.; Sedláková, Zdeňka; Noskov, B. A.
2017-01-01
Roč. 80, November (2017), s. 122-127 ISSN 1876-1070 Institutional support: RVO:61389013 Keywords : polymer solutions * dynamic surface tension * dilational surface rheology Subject RIV: CD - Macromolecular Chemistry OBOR OECD: Polymer science Impact factor: 4.217, year: 2016
The Dynamics and Structures of Adsorbed Surfaces
DEFF Research Database (Denmark)
Nielsen, M; Ellenson, W. D.; McTague, J. P.
1978-01-01
. Elastic neutron diffraction measurements, determining the two-dimensional structural ordering of the adsorbed films, have been performed on layers of N2, Ar, H2, D2, O2, Kr, and He. Measurements on layers of larger molecules such as CD4 and ND3 have also been reported. Inelastic neutron scattering...... measurements, studying the dynamics of the adsorbed films are only possible in a few especially favourable cases such as 36Ar and D2 films, where the coherent phonon scattering cross-sections are very large. In other cases incoherent scattering from hydrogen can give information about e.g. the mobility...
Bulk water freezing dynamics on superhydrophobic surfaces
Chavan, S.; Carpenter, J.; Nallapaneni, M.; Chen, J. Y.; Miljkovic, N.
2017-01-01
In this study, we elucidate the mechanisms governing the heat-transfer mediated, non-thermodynamic limited, freezing delay on non-wetting surfaces for a variety of characteristic length scales, Lc (volume/surface area, 3 mm commercial superhydrophobic spray coatings, showing a monotonic increase in freezing time with coating thickness. The added thermal resistance of thicker coatings was much larger than that of the nanoscale superhydrophobic features, which reduced the droplet heat transfer and increased the total freezing time. Transient finite element method heat transfer simulations of the water slab freezing process were performed to calculate the overall heat transfer coefficient at the substrate-water/ice interface during freezing, and shown to be in the range of 1-2.5 kW/m2K for these experiments. The results shown here suggest that in order to exploit the heat-transfer mediated freezing delay, thicker superhydrophobic coatings must be deposited on the surface, where the coating resistance is comparable to the bulk water/ice conduction resistance.
The dynamic deformation of a layered viscoelastic medium under surface excitation
International Nuclear Information System (INIS)
Aglyamov, Salavat R; Karpiouk, Andrei B; Emelianov, Stanislav Y; Wang, Shang; Li, Jiasong; Larin, Kirill V; Twa, Michael
2015-01-01
In this study the dynamic behavior of a layered viscoelastic medium in response to the harmonic and impulsive acoustic radiation force applied to its surface was investigated both theoretically and experimentally. An analytical solution for a layered viscoelastic compressible medium in frequency and time domains was obtained using the Hankel transform. A special incompressible case was considered to model soft biological tissues. To verify our theoretical model, experiments were performed using tissue-like gel-based phantoms with varying mechanical properties. A 3.5 MHz single-element focused ultrasound transducer was used to apply the radiation force at the surface of the phantoms. A phase-sensitive optical coherence tomography system was used to track the displacements of the phantom surface. Theoretically predicted displacements were compared with experimental measurements. The role of the depth dependence of the elastic properties of a medium in its response to an acoustic pulse at the surface was studied. It was shown that the low-frequency vibrations at the surface are more sensitive to the deep layers than high-frequency ones. Therefore, the proposed model in combination with spectral analysis can be used to evaluate depth-dependent distribution of the mechanical properties based on the measurements of the surface deformation. (paper)
Mustapha, S.; Braytee, A.; Ye, L.
2017-04-01
In this study, we focused at the development and verification of a robust framework for surface crack detection in steel pipes using measured vibration responses; with the presence of multiple progressive damage occurring in different locations within the structure. Feature selection, dimensionality reduction, and multi-class support vector machine were established for this purpose. Nine damage cases, at different locations, orientations and length, were introduced into the pipe structure. The pipe was impacted 300 times using an impact hammer, after each damage case, the vibration data were collected using 3 PZT wafers which were installed on the outer surface of the pipe. At first, damage sensitive features were extracted using the frequency response function approach followed by recursive feature elimination for dimensionality reduction. Then, a multi-class support vector machine learning algorithm was employed to train the data and generate a statistical model. Once the model is established, decision values and distances from the hyper-plane were generated for the new collected data using the trained model. This process was repeated on the data collected from each sensor. Overall, using a single sensor for training and testing led to a very high accuracy reaching 98% in the assessment of the 9 damage cases used in this study.
Vibration of hydraulic machinery
Wu, Yulin; Liu, Shuhong; Dou, Hua-Shu; Qian, Zhongdong
2013-01-01
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...
Dynamic interactions of Leidenfrost droplets on liquid metal surface
Ding, Yujie; Liu, Jing
2016-09-01
Leidenfrost dynamic interaction effects of the isopentane droplets on the surface of heated liquid metal were disclosed. Unlike conventional rigid metal, such conductive and deformable liquid metal surface enables the levitating droplets to demonstrate rather abundant and complex dynamics. The Leidenfrost droplets at different diameters present diverse morphologies and behaviors like rotation and oscillation. Depending on the distance between the evaporating droplets, they attract and repulse each other through the curved surfaces beneath them and their vapor flows. With high boiling point up to 2000 °C, liquid metal offers a unique platform for testing the evaporating properties of a wide variety of liquid even solid.
Effect of surface topography upon micro-impact dynamics
International Nuclear Information System (INIS)
Mohammadpour, M; Morris, N J; Leighton, M; Rahnejat, H
2016-01-01
Often the effect of interactions at nano-scale determines the tribological performance of load bearing contacts. This is particularly the case for lightly loaded conjunctions where a plethora of short range kinetic interactions occur. It is also true of larger load bearing conjunctions where boundary interactions become dominant. At the diminutive scale of fairly smooth surface topography the cumulative discrete interactions give rise to the dominance of boundary effects rather than the bulk micro-scale phenomena, based on continuum mechanics. The integration of the manifold localized discrete interactions into a continuum is the pre-requisite to the understanding of characteristic boundary effects, which transcend the physical length scales and affect the key observed system attributes. These are energy efficiency and vibration refinement. This paper strives to present such an approach. It is shown that boundary and near boundary interactions can be adequately described by surface topographical measures, as well the thermodynamic conditions. (paper)
Banks, Simon T; Clary, David C
2009-01-14
We consider the general problem of vibrational analysis at nonglobally optimized points on a reduced dimensional reaction surface. We discuss the importance of the use of curvilinear internal coordinates to describe molecular motion and derive a curvilinear projection operator to remove the contribution of nonzero gradients from the Hessian matrix. Our projection scheme is tested in the context of a two-dimensional quantum scattering calculation for the reaction H + CH(4) --> H(2) + CH(3) and its reverse H(2) + CH(3) --> H + CH(4). Using zero-point energies calculated via rectilinear and curvilinear projections we construct two two-dimensional, adiabatically corrected, ab initio reaction surfaces for this system. It is shown that the use of curvilinear coordinates removes unphysical imaginary frequencies observed with rectilinear projection and leads to significantly improved thermal rate constants for both the forward and reverse reactions.
Vázquez, Anne V; Holden, Brad; Kristalyn, Cornelius; Fuller, Mike; Wilkerson, Brett; Chen, Zhan
2011-05-01
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.
International Nuclear Information System (INIS)
Bauchy, M.; Kachmar, A.; Micoulaut, M.
2014-01-01
The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As x Se 1-x (0.10
Energy Technology Data Exchange (ETDEWEB)
Bauchy, M. [Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095-1593 (United States); Kachmar, A. [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France); Qatar Environment and Energy Research Institute, Qatar Foundation, P.O. Box 5825, Doha (Qatar); Micoulaut, M., E-mail: mmi@lptl.jussieu.fr [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France)
2014-11-21
The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As{sub x}Se{sub 1-x} (0.10
Dynamic stability of passive dynamic walking on an irregular surface.
Su, Jimmy Li-Shin; Dingwell, Jonathan B
2007-12-01
Falls that occur during walking are a significant health problem. One of the greatest impediments to solve this problem is that there is no single obviously "correct" way to quantify walking stability. While many people use variability as a proxy for stability, measures of variability do not quantify how the locomotor system responds to perturbations. The purpose of this study was to determine how changes in walking surface variability affect changes in both locomotor variability and stability. We modified an irreducibly simple model of walking to apply random perturbations that simulated walking over an irregular surface. Because the model's global basin of attraction remained fixed, increasing the amplitude of the applied perturbations directly increased the risk of falling in the model. We generated ten simulations of 300 consecutive strides of walking at each of six perturbation amplitudes ranging from zero (i.e., a smooth continuous surface) up to the maximum level the model could tolerate without falling over. Orbital stability defines how a system responds to small (i.e., "local") perturbations from one cycle to the next and was quantified by calculating the maximum Floquet multipliers for the model. Local stability defines how a system responds to similar perturbations in real time and was quantified by calculating short-term and long-term local exponential rates of divergence for the model. As perturbation amplitudes increased, no changes were seen in orbital stability (r(2)=2.43%; p=0.280) or long-term local instability (r(2)=1.0%; p=0.441). These measures essentially reflected the fact that the model never actually "fell" during any of our simulations. Conversely, the variability of the walker's kinematics increased exponentially (r(2)>or=99.6%; psimulated conditions, the walker remained orbitally stable, while exhibiting substantial local instability. This was because very small initial perturbations diverged away from the limit cycle, while larger
Rana, Kiran; Boyd, Stephen A; Teppen, Brian J; Li, Hui; Liu, Cun; Johnston, Cliff T
2009-04-28
The interaction of dibenzo-p-dioxin (DD), from aqueous suspension, with smectite was investigated using in situ vibrational spectroscopy (FTIR and Raman), structural and batch sorption techniques. Batch sorption isotherms were integrated with in situ attenuated total reflectance (ATR)-FTIR and Raman spectroscopy and X-ray diffraction. Sorption isotherms revealed that the affinity of DD for smectite in aqueous suspension was strongly influenced both by the type of smectite and by the nature of the exchangeable cation. Cs-saponite showed a much higher affinity over Rb-, K- and Na-exchange saponites. In addition, DD sorption was found to depend on clay type with DD showing a high affinity for the tetrahedrally substituted trioctahedral saponite over SWy-2 and Upton montmorillonites. A structural model is introduced to account for the influence of clay type. Raman and FTIR data provided complementary molecular-level insight into the sorption mechanisms. In the case of Cs-saponite, the selection rules of DD based on D(2h) symmetry were broken indicating a site-specific interaction between DD and intercalated Cs(+) ions in the interlayer of the clay. Polarized in situ ATR-FTIR spectra revealed that the molecular plane of sorbed DD was tilted with respect to the clay surface which was consistent with a d-spacing of 1.49 nm. Finally, cation-induced changes in both the skeletal ring vibrations and the asymmetric C-O-C stretching vibrations provided evidence for site specific interactions between the DD and exchangeable cations in the clay interlayer. Together, the combined macroscopic and spectroscopic data show a surprising link between a hydrophilic material and a planar hydrophobic aromatic hydrocarbon.
Vibrational dynamics of amorphous metals by inelastic neutron and raman scattering
International Nuclear Information System (INIS)
Lustig, N.E.
1986-01-01
Time-of-flight inelastic neutron scattering and Raman measurements were performed on amorphous (a-) metals. The neutron-weighted vibrational density of states, G(E), obtained for a-Fe 78 P 22 , a-Ni 82 B 18 and a-Ni 67 B 33 transition metal metalloid alloys (TM-m), indicated two major vibrational bands: a low frequency acoustic-like band and a high frequency optic-like band, derived from TM-TM and TM-m interactions, respectively. Similar neutron measurements were performed on the corresponding polycrystalline (c-) alloys, c-Fe 3 P and c-Ni 2 B. A comparison of the amorphous and crystalline densities of states indicates the elimination of sharp features and the addition of vibrational states at low and high frequencies upon amorphization. The experimental G(E) results for a-Fe 78 P 22 are in good agreement with the theoretically predicted spectrum. A comparison between the a-Ni 67 B 33 and the phenomenologically broadened c-Ni 2 B spectrum indicates a change in the short-range order. This finding is consistent with structural measurements on this alloy. Raman measurements were carried out using interference enhanced Raman spectroscopy (IERS) on thin film Ni-B alloys. The measured spectra provide information about the weighted phonon density of states, and is in good agreement with the neutron results
McCaffery, Anthony J.
2018-03-01
This study of near-resonant, vibration-vibration (V-V) gas-phase energy transfer in diatomic molecules uses the theoretical/computational method, of Marsh & McCaffery (Marsh & McCaffery 2002 J. Chem. Phys. 117, 503 (doi:10.1063/1.1489998)) The method uses the angular momentum (AM) theoretical formalism to compute quantum-state populations within the component molecules of large, non-equilibrium, gas mixtures as the component species proceed to equilibration. Computed quantum-state populations are displayed in a number of formats that reveal the detailed mechanism of the near-resonant V-V process. Further, the evolution of quantum-state populations, for each species present, may be followed as the number of collision cycles increases, displaying the kinetics of evolution for each quantum state of the ensemble's molecules. These features are illustrated for ensembles containing vibrationally excited N2 in H2, O2 and N2 initially in their ground states. This article is part of the theme issue `Modern theoretical chemistry'.
International Nuclear Information System (INIS)
Mizuno, Takeshi; Takasaki, Masaya; Ishino, Yuji
2016-01-01
Switching stiffness control is applied to attenuate vibration in the lateral directions in an active magnetic suspension system with electromagnets operated in differential mode. The magnetic suspension system using the attractive force between magnetized bodies is inherently unstable in the normal direction so that feedback control is necessary to achieve stable suspension. In contrast, it can be stable in the lateral directions due to the edge effects in the magnetic circuits. In several applications, such passive suspension is used in combination with the active one to reduce cost and space. However, damping in the lateral directions is generally small. As a result, induced vibrations in these directions are hardly attenuated. To suppress such vibration without any additional actuator (electromagnet), switching stiffness control is applied to an magnetic suspension system operated in the differential mode. The stiffness in the lateral direction is adjusted by varying the bias currents of an opposed pair of electromagnets located in the normal direction simultaneously according to the motion of the suspended object. When the varied bias currents are adjusted for the additive normal forces cancel each other, such control does not affect the suspension in the normal direction. The effectiveness of the proposed control methods is confirmed experimentally. (paper)
Xian, Guangming
2018-03-01
A method for predicting the optimal vibration field parameters by least square support vector machine (LS-SVM) is presented in this paper. One convenient and commonly used technique for characterizing the the vibration flow field of polymer melts films is small angle light scattering (SALS) in a visualized slit die of the electromagnetism dynamic extruder. The optimal value of vibration vibration frequency, vibration amplitude, and the maximum light intensity projection area can be obtained by using LS-SVM for prediction. For illustrating this method and show its validity, the flowing material is used with polypropylene (PP) and fifteen samples are tested at the rotation speed of screw at 36rpm. This paper first describes the apparatus of SALS to perform the experiments, then gives the theoretical basis of this new method, and detail the experimental results for parameter prediction of vibration flow field. It is demonstrated that it is possible to use the method of SALS and obtain detailed information on optimal parameter of vibration flow field of PP melts by LS-SVM.
Molecular dynamics simulation of annealed ZnO surfaces
Energy Technology Data Exchange (ETDEWEB)
Min, Tjun Kit; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)
2015-04-24
The effect of thermally annealing a slab of wurtzite ZnO, terminated by two surfaces, (0001) (which is oxygen-terminated) and (0001{sup ¯}) (which is Zn-terminated), is investigated via molecular dynamics simulation by using reactive force field (ReaxFF). We found that upon heating beyond a threshold temperature of ∼700 K, surface oxygen atoms begin to sublimate from the (0001) surface. The ratio of oxygen leaving the surface at a given temperature increases as the heating temperature increases. A range of phenomena occurring at the atomic level on the (0001) surface has also been explored, such as formation of oxygen dimers on the surface and evolution of partial charge distribution in the slab during the annealing process. It was found that the partial charge distribution as a function of the depth from the surface undergoes a qualitative change when the annealing temperature is above the threshold temperature.
Energy Technology Data Exchange (ETDEWEB)
Fan, K-C [Department of Mechanical Engineering, National Taiwan University, 1, Sec. 4 Roosevelt Rd, Taipei, Taiwan (China); Chen, L-C [Graduate Institute of Automation Technology, National Taipei University of Technology, 1 Sec. 3 Chung-Hsiao East Rd, Taipei, 106, Taiwan (China); Lin, C-D [Department of Mechanical Engineering, National Taiwan University, 1, Sec. 4 Roosevelt Rd, Taipei, Taiwan (China); Chang, Calvin C [Industrial Technology Research Institute, Centre for Measurement Standards, 321 Sec. 2, Kuang Fu Rd, Hsinchu, Taiwan, 300 (China); Kuo, C-F [Industrial Technology Research Institute, Centre for Measurement Standards, 321 Sec. 2, Kuang Fu Rd, Hsinchu, Taiwan, 300 (China); Chou, J-T [Industrial Technology Research Institute, Centre for Measurement Standards, 321 Sec. 2, Kuang Fu Rd, Hsinchu, Taiwan, 300 (China)
2005-01-01
The main objective of this technical advance is to provide a single optical interferometric framework and methodology to be capable of delivering both nano-scale static and dynamic surface profilometry. Microscopic interferometry is a powerful technique for static and dynamic characterization of micro (opto) electromechanical systems (M (O) EMS). In view of this need, a microscopic prototype based on white-light stroboscopic interferometry and the white light vertical scanning principle, was developed to achieve dynamic full-field profilometry and characterization of MEMS devices. The system primarily consists of an optical microscope, on which a Mirau interferometric objective embedded with a piezoelectric vertical translator, a high-power LED light module with dual operation modes and light synchronizing electronics unit are integrated. A micro cantilever beam used in AFM was measured to verify the system capability in accurate characterization of dynamic behaviours of the device. The full-field second-mode vibration at a vibratory frequency of 68.60 kHz can be fully characterized and 3-5 nm of vertical measurement resolution as well as tens of micrometers of vertical measurement range can be easily achieved.
Bettens, Ryan P A
2003-01-15
Collins' method of interpolating a potential energy surface (PES) from quantum chemical calculations for reactive systems (Jordan, M. J. T.; Thompson, K. C.; Collins, M. A. J. Chem. Phys. 1995, 102, 5647. Thompson, K. C.; Jordan, M. J. T.; Collins, M. A. J. Chem. Phys. 1998, 108, 8302. Bettens, R. P. A.; Collins, M. A. J. Chem. Phys. 1999, 111, 816) has been applied to a bound state problem. The interpolation method has been combined for the first time with quantum diffusion Monte Carlo calculations to obtain an accurate ground state zero-point energy, the vibrationally average rotational constants, and the vibrationally averaged internal coordinates. In particular, the system studied was fluoromethane using a composite method approximating the QCISD(T)/6-311++G(2df,2p) level of theory. The approach adopted in this work (a) is fully automated, (b) is fully ab initio, (c) includes all nine nuclear degrees of freedom, (d) requires no assumption of the functional form of the PES, (e) possesses the full symmetry of the system, (f) does not involve fitting any parameters of any kind, and (g) is generally applicable to any system amenable to quantum chemical calculations and Collins' interpolation method. The calculated zero-point energy agrees to within 0.2% of its current best estimate. A0 and B0 are within 0.9 and 0.3%, respectively, of experiment.
Directory of Open Access Journals (Sweden)
Malika Boumaiza
2018-01-01
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.
Structure and dynamics at the liquid surface of benzyl alcohol
International Nuclear Information System (INIS)
Dietter, J.; Morgner, H.
1999-01-01
A molecular dynamics simulation of a liquid layer of benzyl alcohol has been performed in order to compare the results with those obtained in experimental studies of our group. The main result of the experimental work was a strong orientational ordering of the benzyl alcohol molecules in the surface as well as an exceptionally large surface potential of ca. 0.6 V. According to the experiments the surface molecules orientate in such a way that the benzene ring points toward the vapor phase while the CH 2 group and the OH group are directed towards the bulk of the liquid. The simulation confirms this orientation of the surface molecules. The surface potential resulting from the simulation is 350 mV. The simulation reveals that the rather large surface potential can be understood as a consequence of the mean orientation of the molecular dipole moment in the surface region. The mean orientation of the molecules themselves in the surface is due to the tendency of the system to maintain the hydrogen bonding structure of the bulk in the surface region as well. The preferential orientation of the surface molecules causes a change of the dynamics of the individual components of the molecules when switching from bulk to surface which depends on the separation of these components from the polar group. This becomes most obvious in case of the reorientation dynamics of the molecular axes, e.g. the reorientation of the benzene ring is faster than the reorientation of the OH group. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)
Bayesian inversion analysis of nonlinear dynamics in surface heterogeneous reactions.
Omori, Toshiaki; Kuwatani, Tatsu; Okamoto, Atsushi; Hukushima, Koji
2016-09-01
It is essential to extract nonlinear dynamics from time-series data as an inverse problem in natural sciences. We propose a Bayesian statistical framework for extracting nonlinear dynamics of surface heterogeneous reactions from sparse and noisy observable data. Surface heterogeneous reactions are chemical reactions with conjugation of multiple phases, and they have the intrinsic nonlinearity of their dynamics caused by the effect of surface-area between different phases. We adapt a belief propagation method and an expectation-maximization (EM) algorithm to partial observation problem, in order to simultaneously estimate the time course of hidden variables and the kinetic parameters underlying dynamics. The proposed belief propagation method is performed by using sequential Monte Carlo algorithm in order to estimate nonlinear dynamical system. Using our proposed method, we show that the rate constants of dissolution and precipitation reactions, which are typical examples of surface heterogeneous reactions, as well as the temporal changes of solid reactants and products, were successfully estimated only from the observable temporal changes in the concentration of the dissolved intermediate product.
Bulk-mediated surface diffusion: non-Markovian desorption dynamics
International Nuclear Information System (INIS)
Revelli, Jorge A; Budde, Carlos E; Prato, Domingo; Wio, Horacio S
2005-01-01
Here we analyse the dynamics of adsorbed molecules within the bulk-mediated surface diffusion framework, when the particle's desorption mechanism is characterized by a non-Markovian process, while the particle's adsorption as well as its motion in the bulk is governed by Markovian dynamics. We study the diffusion of particles in both semi-infinite and finite cubic lattices, analysing the conditional probability to find the system on the reference absorptive plane as well as the surface dispersion as functions of time. The results are compared with known Markovian cases showing the differences that can be exploited to distinguish between Markovian and non-Markovian desorption mechanisms in experimental situations
Шелег, В. К.; Молочко, В. И.; Данильчик, С. С.
2015-01-01
The paper considers a process of turning structural steel with asymmetric tool vibrations directed along feeding. Asymmetric vibrations characterized by asymmetry coefficient of vibration cycle, their frequency and amplitude are additionally transferred to the tool in the turning process with the purpose to crush chips. Conditions of stable chip breaking and obtaining optimum dimensions of chip elements have been determined in the paper. In order to reduce a negative impact of the vibration a...
Jha, Santosh Kumar; Ji, Minbiao; Gaffney, Kelly J.; Boxer, Steven G.
2012-01-01
Little is known about the reorganization capacity of water molecules at the active sites of enzymes and how this couples to the catalytic reaction. Here, we study the dynamics of water molecules at the active site of a highly proficient enzyme, Δ5-3-ketosteroid isomerase (KSI), during a light-activated mimic of its catalytic cycle. Photo-excitation of a nitrile containing photo-acid, coumarin183 (C183), mimics the change in charge density that occurs at the active site of KSI during the first step of the catalytic reaction. The nitrile of C183 is exposed to water when bound to the KSI active site, and we used time-resolved vibrational spectroscopy as a site-specific probe to study the solvation dynamics of water molecules in the vicinity of the nitrile. We observed that water molecules at the active site of KSI are highly rigid, during the light-activated catalytic cycle, compared to the solvation dynamics observed in bulk water. Based upon this result we hypothesize that rigid water dipoles at the active site might help in the maintenance of the pre-organized electrostatic environment required for efficient catalysis. The results also demonstrate the utility of nitrile probes in measuring the dynamics of local (H-bonded) water molecules in contrast to the commonly used fluorescence methods which measure the average behavior of primary and subsequent spheres of solvation. PMID:22931297
Nanoparticles dynamics on a surface: fractal pattern formation and fragmentation
DEFF Research Database (Denmark)
Dick, Veronika V.; Solov'yov, Ilia; Solov'yov, Andrey V.
2010-01-01
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...... that these kinetic processes determine the final shape of the islands on surface after post-growth relaxation. We consider different scenarios of fractal relaxation and analyze the time evolution of the island's morphology....
Czech Academy of Sciences Publication Activity Database
Andrushchenko, Valery; Benda, Ladislav; Páv, Ondřej; Dračínský, Martin; Bouř, Petr
2015-01-01
Roč. 119, č. 33 (2015), s. 10682-10692 ISSN 1520-6106 R&D Projects: GA ČR GA13-26526S; GA ČR GAP208/11/0105; GA ČR GA13-03978S; GA ČR GA15-09072S Grant - others:GA AV ČR(CZ) M200550902; GA MŠk(CZ) LM2010005; GA MŠk(CZ) ED3.2.00/08.0144 Institutional support: RVO:61388963 Keywords : DNA phosphate group * vibrational spectroscopy * spectra simulations * MD/DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.187, year: 2015
Vibrations versus collisions and the iterative structure of two-body dynamics
International Nuclear Information System (INIS)
Pfitzner, A.; Cassing, W.; Peter, A.
1993-11-01
The two-body correlation function is decomposed into two channel correlation functions for the pp- and the ph-channel. The associated coupled equations describe the evolution in the respective channels as well as their mixing. Integration of the ph-channel in terms of vibrational RPA-states yields a closed equation for the correlations in the pp-channel comprising phonon-particle coupling and a memory term. In the stationary limit the equation for a generalised effective interaction is derived which iterates both the G-matrix (ladders) and the polarisation matrix (loops), thus accounting nonperturbatively for the mixing of ladders and loops. (orig.)
Measurement of Dynamic Friction Coefficient on the Irregular Free Surface
International Nuclear Information System (INIS)
Yeom, S. H.; Seo, K. S.; Lee, J. H.; Lee, K. H.
2007-01-01
A spent fuel storage cask must be estimated for a structural integrity when an earthquake occurs because it freely stands on ground surface without a restriction condition. Usually the integrity estimation for a seismic load is performed by a FEM analysis, the friction coefficient for a standing surface is an important parameter in seismic analysis when a sliding happens. When a storage cask is placed on an irregular ground surface, measuring a friction coefficient of an irregular surface is very difficult because the friction coefficient is affected by the surface condition. In this research, dynamic friction coefficients on the irregular surfaces between a concrete cylinder block and a flat concrete slab are measured with two methods by one direction actuator
Structure, biomimetics, and fluid dynamics of fish skin surfaces*
Lauder, George V.; Wainwright, Dylan K.; Domel, August G.; Weaver, James C.; Wen, Li; Bertoldi, Katia
2016-10-01
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
Mondal, Anirban; Balasubramanian, Sundaram
2015-02-05
Hydrogen bonding in alkylammonium based protic ionic liquids was studied using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Normal-mode analysis within the harmonic approximation and power spectra of velocity autocorrelation functions were used as tools to obtain the vibrational spectra in both the gas phase and the crystalline phases of these protic ionic liquids. The hydrogen bond vibrational modes were identified in the 150-240 cm(-1) region of the far-infrared (far-IR) spectra. A blue shift in the far-IR mode was observed with an increasing number of hydrogen-bonding sites on the cation; the exact peak position is modulated by the cation-anion hydrogen bond strength. Sub-100 cm(-1) bands in the far-IR spectrum are assigned to the rattling motion of the anions. Calculated NMR chemical shifts of the acidic protons in the crystalline phase of these salts also exhibit the signature of cation-anion hydrogen bonding.
Morishita, Tetsuya
2009-05-21
We report a first-principles study of the structural, electronic, and dynamical properties of high-density amorphous (HDA) silicon, which was found to be formed by pressurizing low-density amorphous (LDA) silicon (a normal amorphous Si) [T. Morishita, Phys. Rev. Lett. 93, 055503 (2004); P. F. McMillan, M. Wilson, D. Daisenberger, and D. Machon, Nature Mater. 4, 680 (2005)]. Striking structural differences between HDA and LDA are revealed. The LDA structure holds a tetrahedral network, while the HDA structure contains a highly distorted tetrahedral network. The fifth neighboring atom in HDA tends to be located at an interstitial position of a distorted tetrahedron composed of the first four neighboring atoms. Consequently, the coordination number of HDA is calculated to be approximately 5 unlike that of LDA. The electronic density of state (EDOS) shows that HDA is metallic, which is consistent with a recent experimental measurement of the electronic resistance of HDA Si. We find from local EDOS that highly distorted tetrahedral configurations enhance the metallic nature of HDA. The vibrational density of state (VDOS) also reflects the structural differences between HDA and LDA. Some of the characteristic vibrational modes of LDA are dematerialized in HDA, indicating the degradation of covalent bonds. The overall profile of the VDOS for HDA is found to be an intermediate between that for LDA and liquid Si under pressure (high-density liquid Si).
Giri, Ashutosh; Hopkins, Patrick E.
2017-12-01
Fullerene condensed-matter solids can possess thermal conductivities below their minimum glassy limit while theorized to be stiffer than diamond when crystallized under pressure. These seemingly disparate extremes in thermal and mechanical properties raise questions into the pressure dependence on the thermal conductivity of C60 fullerite crystals, and how the spectral contributions to vibrational thermal conductivity changes under applied pressure. To answer these questions, we investigate the effect of strain on the thermal conductivity of C60 fullerite crystals via pressure-dependent molecular dynamics simulations under the Green-Kubo formalism. We show that the thermal conductivity increases rapidly with compressive strain, which demonstrates a power-law relationship similar to their stress-strain relationship for the C60 crystals. Calculations of the density of states for the crystals under compressive strains reveal that the librational modes characteristic in the unstrained case are diminished due to densification of the molecular crystal. Over a large compression range (0-20 GPa), the Leibfried-Schlömann equation is shown to adequately describe the pressure dependence of thermal conductivity, suggesting that low-frequency intermolecular vibrations dictate heat flow in the C60 crystals. A spectral decomposition of the thermal conductivity supports this hypothesis.
Electrostatic cloaking of surface structure for dynamic wetting
Shiomi, Junichiro; Nita, Satoshi; Do-Quang, Minh; Wang, Jiayu; Chen, Yu-Chung; Suzuki, Yuji; Amberg, Gustav
2017-11-01
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.
Sub-nanometer glass surface dynamics induced by illumination
International Nuclear Information System (INIS)
Nguyen, Duc; Nienhaus, Lea; Haasch, Richard T.; Lyding, Joseph; Gruebele, Martin
2015-01-01
Illumination is known to induce stress and morphology changes in opaque glasses. Amorphous silicon carbide (a-SiC) has a smaller bandgap than the crystal. Thus, we were able to excite with 532 nm light a 1 μm amorphous surface layer on a SiC crystal while recording time-lapse movies of glass surface dynamics by scanning tunneling microscopy (STM). Photoexcitation of the a-SiC surface layer through the transparent crystal avoids heating the STM tip. Up to 6 × 10 4 s, long movies of surface dynamics with 40 s time resolution and sub-nanometer spatial resolution were obtained. Clusters of ca. 3-5 glass forming units diameter are seen to cooperatively hop between two states at the surface. Photoexcitation with green laser light recruits immobile clusters to hop, rather than increasing the rate at which already mobile clusters hop. No significant laser heating was observed. Thus, we favor an athermal mechanism whereby electronic excitation of a-SiC directly controls glassy surface dynamics. This mechanism is supported by an exciton migration-relaxation-thermal diffusion model. Individual clusters take ∼1 h to populate states differently after the light intensity has changed. We believe the surrounding matrix rearranges slowly when it is stressed by a change in laser intensity, and clusters serve as a diagnostic. Such cluster hopping and matrix rearrangement could underlie the microscopic mechanism of photoinduced aging of opaque glasses
Dynamic Bubble Surface Tension Measurements in Northwest Atlantic Seawater
Kieber, D. J.; Long, M. S.; Keene, W. C.; Kinsey, J. D.; Frossard, A. A.; Beaupre, S. R.; Duplessis, P.; Maben, J. R.; Lu, X.; Chang, R.; Zhu, Y.; Bisgrove, J.
2017-12-01
Numerous reports suggest that most organic matter (OM) associated with newly formed primary marine aerosol (PMA) originates from the sea-surface microlayer. However, surface-active OM rapidly adsorbs onto bubble surfaces in the water column and is ejected into the atmosphere when bubbles burst at the air-water interface. Here we present dynamic surface tension measurements of bubbles produced in near surface seawater from biologically productive and oligotrophic sites and in deep seawater collected from 2500 m in the northwest Atlantic. In all cases, the surface tension of bubble surfaces decreased within seconds after the bubbles were exposed to seawater. These observations demonstrate that bubble surfaces are rapidly saturated by surfactant material scavenged from seawater. Spatial and diel variability in bubble surface evolution indicate corresponding variability in surfactant concentrations and/or composition. Our results reveal that surface-active OM is found throughout the water column, and that at least some surfactants are not of recent biological origin. Our results also support the hypothesis that the surface microlayer is a minor to negligible source of OM associated with freshly produced PMA.
International Nuclear Information System (INIS)
Schatz, G.C.; Kuppermann, A.
1980-01-01
We study vibrational deactivation processes on chemically reactive potential energy surfaces by examining accurate quantum mechanical transition probabilities and rate constants for the collinear H + FH(v), D + FD(v), H + FD(v), and D + FH(v) reactions. A low barrier (1.7 kcal/mole) potential surface is used in these calculations, and we find that for all four reactions, the reactive inelastic rate constants are larger than the nonreactive ones for the same initial and final vibrational states. However, the ratios of these reactive and nonreactive rate constants depend strongly on the vibrational quantum number v and the isotopic composition of the reagents. Nonreactive and reactive transition probabilities for multiquantum jump transitions are generally comparable to those for single quantum transitions. This vibrationally nonadiabatic behavior is a direct consequence of the severe distortion of the diatomic that occurs in a collision on a low barrier reactive surface, and can make chemically reactive atoms like H or D more efficient deactivators of HF or DF than nonreactive collision partners. Many conclusions are in at least qualitative agreement with those of Wilkin's three dimensional quasiclassical trajectory study on the same systems using a similar surface. We also present results for H + HF(v) collisions which show that for a higher barrier potential surface (33 rather than 1.7 kcal/mole), the deactivation process becomes similar in character to that for nonreactive partners, with v→v-1 processes dominating
International Nuclear Information System (INIS)
McGuire, John Andrew
2004-01-01
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 ∼ 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
Energy Technology Data Exchange (ETDEWEB)
McGuire, John Andrew [Univ. of California, Berkeley, CA (United States)
2004-11-24
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.
Interfacial instabilities in vibrated fluids
Porter, Jeff; Laverón-Simavilla, Ana; Tinao Perez-Miravete, Ignacio; Fernandez Fraile, Jose Javier
2016-07-01
Vibrations induce a range of different interfacial phenomena in fluid systems depending on the frequency and orientation of the forcing. With gravity, (large) interfaces are approximately flat and there is a qualitative difference between vertical and horizontal forcing. Sufficient vertical forcing produces subharmonic standing waves (Faraday waves) that extend over the whole interface. Horizontal forcing can excite both localized and extended interfacial phenomena. The vibrating solid boundaries act as wavemakers to excite traveling waves (or sloshing modes at low frequencies) but they also drive evanescent bulk modes whose oscillatory pressure gradient can parametrically excite subharmonic surface waves like cross-waves. Depending on the magnitude of the damping and the aspect ratio of the container, these locally generated surfaces waves may interact in the interior resulting in temporal modulation and other complex dynamics. In the case where the interface separates two fluids of different density in, for example, a rectangular container, the mass transfer due to vertical motion near the endwalls requires a counterflow in the interior region that can lead to a Kelvin-Helmholtz type instability and a ``frozen wave" pattern. In microgravity, the dominance of surface forces favors non-flat equilibrium configurations and the distinction between vertical and horizontal applied forcing can be lost. Hysteresis and multiplicity of solutions are more common, especially in non-wetting systems where disconnected (partial) volumes of fluid can be established. Furthermore, the vibrational field contributes a dynamic pressure term that competes with surface tension to select the (time averaged) shape of the surface. These new (quasi-static) surface configurations, known as vibroequilibria, can differ substantially from the hydrostatic state. There is a tendency for the interface to orient perpendicular to the vibrational axis and, in some cases, a bulge or cavity is induced
Effect of water table dynamics on land surface hydrologic memory
Lo, Min-Hui; Famiglietti, James S.
2010-11-01
The representation of groundwater dynamics in land surface models has received considerable attention in recent years. Most studies have found that soil moisture increases after adding a groundwater component because of the additional supply of water to the root zone. However, the effect of groundwater on land surface hydrologic memory (persistence) has not been explored thoroughly. In this study we investigate the effect of water table dynamics on National Center for Atmospheric Research Community Land Model hydrologic simulations in terms of land surface hydrologic memory. Unlike soil water or evapotranspiration, results show that land surface hydrologic memory does not always increase after adding a groundwater component. In regions where the water table level is intermediate, land surface hydrologic memory can even decrease, which occurs when soil moisture and capillary rise from groundwater are not in phase with each other. Further, we explore the hypothesis that in addition to atmospheric forcing, groundwater variations may also play an important role in affecting land surface hydrologic memory. Analyses show that feedbacks of groundwater on land surface hydrologic memory can be positive, negative, or neutral, depending on water table dynamics. In regions where the water table is shallow, the damping process of soil moisture variations by groundwater is not significant, and soil moisture variations are mostly controlled by random noise from atmospheric forcing. In contrast, in regions where the water table is very deep, capillary fluxes from groundwater are small, having limited potential to affect soil moisture variations. Therefore, a positive feedback of groundwater to land surface hydrologic memory is observed in a transition zone between deep and shallow water tables, where capillary fluxes act as a buffer by reducing high-frequency soil moisture variations resulting in longer land surface hydrologic memory.
Energy Technology Data Exchange (ETDEWEB)
Dimitrievska, Mirjana; White, James L.; Zhou, Wei; Stavila, Vitalie; Klebanoff, Leonard E.; Udovic, Terrence J.
2016-01-01
The structure-dependent vibrational properties of different Mg(BH4)2 polymorphs (..alpha.., ..beta.., ..gamma.., and ..delta.. phases) were investigated with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH4- anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20-80 meV) are associated with the BH4- librational modes. The features in the intermediate energy region (80-120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120-200 meV) correspond to the BH4- symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. This is explained by the differences in the spatial distribution of BH4- anions within various structures. An example of the possible identification of products after the hydrogenation of MgB2, using NVS measurements, is presented. These results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.
DNSC08 mean sea surface and mean dynamic topography models
DEFF Research Database (Denmark)
Andersen, Ole Baltazar; Knudsen, Per
2009-01-01
-2004. It is the first global MSS without a polar gap including all of the Arctic Ocean by including laser altimetry from the ICESat mission. The mean dynamic topography (MDT) is the quantity that bridges the geoid and the mean sea surface constraining large-scale ocean circulation. Here we present a new high...
Dynamics of H2 on Ti/Al(100) surfaces
Chen, Jian-Cheng
2011-01-01
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
Surface Dynamic Process Simulation with the Use of Cellular Automata
International Nuclear Information System (INIS)
Adamska-Szatko, M.; Bala, J.
2010-01-01
Cellular automata are known for many applications, especially for physical and biological simulations. Universal cellular automata can be used for modelling complex natural phenomena. The paper presents simulation of surface dynamic process. Simulation uses 2-dimensional cellular automata algorithm. Modelling and visualisation were created by in-house developed software with standard OpenGL graphic library. (authors)
Ti and Zr surfaces studied by molecular dynamics
International Nuclear Information System (INIS)
Pascuet, Maria I.; Passianot, Roberto C.; Monti, Ana M.
2003-01-01
The interaction between point defects technique and the (0001), (1-210), (10-10) surfaces in Ti and Zr is studied by the molecular dynamics technique. Both of metals are in the hexagonal structure and within a temperature range of 100 to 900 K. The atomic interactions are modeled by EAM-type many-body potentials, that were used previously in static simulations. New migration mechanisms are unraveled and others are verified with respect to those already proposed in the static studies. Also included is an analysis of the vacancy stability in the sub-surface layers of the prismatic surfaces. (author)
García-Vela, A; Janda, K C
2006-01-21
Wave-packet simulations of the Ne-Br2(B,upsilon') vibrational predissociation dynamics in the range upsilon' = 16-29 are reported. The aim is to interpret recent time-dependent pump-probe experiments [Cabrera et al., J. Chem. Phys. 123, 054311 (2005)]. Good agreement is found between the calculated and the experimental lifetimes corresponding to decay of the Ne-Br2(B,upsilon') initial state and to appearance of Br2(B,upsilonBr2(B,upsilonBr2(B,upsilonBr2 distances greater than 15 angstroms. In the light of the results, a structure of the spectrum of continuum resonances is suggested and discussed.
Fayer, M D
2009-01-01
A wide variety of molecular systems undergo fast structural changes under thermal equilibrium conditions. Such transformations are involved in a vast array of chemical problems. Experimentally measuring equilibrium dynamics is a challenging problem that is at the forefront of chemical research. This review describes ultrafast 2D IR vibrational echo chemical exchange experiments and applies them to several types of molecular systems. The formation and dissociation of organic solute-solvent complexes are directly observed. The dissociation times of 13 complexes, ranging from 4 ps to 140 ps, are shown to obey a relationship that depends on the complex's formation enthalpy. The rate of rotational gauche-trans isomerization around a carbon-carbon single bond is determined for a substituted ethane at room temperature in a low viscosity solvent. The results are used to obtain an approximate isomerization rate for ethane. Finally, the time dependence of a well-defined single structural transformation of a protein is measured.
Fournier, Frédéric; Zheng, Wanquan; Carrez, Serge; Dubost, Henri; Bourguignon, Bernard
2004-09-01
Interaction of CO adsorbed on Pt(111) with electrons and phonons is studied experimentally by means of a pump-probe experiment where CO is probed by IR+visible sum frequency generation under a pump laser intensity that allows photodesorption. Vibrational spectra of CO internal stretch are obtained as a function of pump-probe delay. A two-temperature and anharmonic coupling model is used to extract from the spectra the real time variations of CO peak frequency and dephasing time. The main conclusions are the following: (i) The CO stretch is perturbed by two low-frequency modes, assigned to frustrated rotation and frustrated translation. (ii) The frustrated rotation is directly coupled to electrons photoexcited in Pt(111) by the pump laser. (iii) There is no evidence of Pt-CO stretch excitation in the spectra. The implications for the photodesorption dynamics are discussed.
Shrestha, Rebika; Cardenas, Alfredo E; Elber, Ron; Webb, Lauren J
2015-02-19
The magnitude of the membrane dipole field was measured using vibrational Stark effect (VSE) shifts of nitrile oscillators placed on the unnatural amino acid p-cyanophenylalanine (p-CN-Phe) added to a peptide sequence at four unique positions. These peptides, which were based on a repeating alanine-leucine motif, intercalated into small unilamellar DMPC vesicles which formed an α-helix as confirmed by circular dichroic (CD) spectroscopy. Molecular dynamics simulations of the membrane-intercalated helix containing two of the nitrile probes, one near the headgroup region of the lipid (αLAX(25)) and one buried in the interior of the bilayer (αLAX(16)), were used to examine the structure of the nitrile with respect to the membrane normal, the assumed direction of the dipole field, by quantifying both a small tilt of the helix in the bilayer and conformational rotation of the p-CN-Phe side chain at steady state. Vibrational absorption energies of the nitrile oscillator at each position showed a systematic blue shift as the nitrile was stepped toward the membrane interior; for several different concentrations of peptide, the absorption energy of the nitrile located in the middle of the bilayer was ∼3 cm(-1) greater than that of the nitrile closest to the surface of the membrane. Taken together, the measured VSE shifts and nitrile orientations within the membrane resulted in an absolute magnitude of 8-11 MV/cm for the dipole field, at the high end of the range of possible values that have been accumulated from a variety of indirect measurements. Implications for this are discussed.
Energy Technology Data Exchange (ETDEWEB)
Schubert, Alexander, E-mail: schubert@irsamc.ups-tlse.fr; Meier, Christoph [Laboratoire Collisions Agrégats et Réactivité, IRSAMC, UMR CNRS 5589, Université Paul Sabatier, 31062 Toulouse (France); Falvo, Cyril [Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay, 91405 Orsay (France)
2016-08-07
We present mixed quantum-classical simulations on relaxation and dephasing of vibrationally excited carbon monoxide within a protein environment. The methodology is based on a vibrational surface hopping approach treating the vibrational states of CO quantum mechanically, while all remaining degrees of freedom are described by means of classical molecular dynamics. The CO vibrational states form the “surfaces” for the classical trajectories of protein and solvent atoms. In return, environmentally induced non-adiabatic couplings between these states cause transitions describing the vibrational relaxation from first principles. The molecular dynamics simulation yields a detailed atomistic picture of the energy relaxation pathways, taking the molecular structure and dynamics of the protein and its solvent fully into account. Using the ultrafast photolysis of CO in the hemoprotein FixL as an example, we study the relaxation of vibrationally excited CO and evaluate the role of each of the FixL residues forming the heme pocket.
Decay of surface nanostructures via long-time-scale dynamics
International Nuclear Information System (INIS)
Voter, A.F.; Stanciu, N.
1998-01-01
This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The authors have developed a new approach for extending the time scale of molecular dynamics simulations. For infrequent-event systems, the category that includes most diffusive events in the solid phase, this hyperdynamics method can extend the simulation time by a few orders of magnitude compared to direct molecular dynamics. The trajectory is run on a potential surface that has been biased to raise the energy in the potential basins without affecting the transition state region. The method is described and applied to surface and bulk diffusion processes, achieving microsecond and millisecond simulation times. The authors have also developed a new parallel computing method that is efficient for small system sizes. The combination of the hyperdynamics with this parallel replica dynamics looks promising as a general materials simulation tool
Energy Technology Data Exchange (ETDEWEB)
Ahn, Chang Kee; Shim, Joo Sup [Shinwa Technology Information, Seoul (Korea)
2001-04-01
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)
Czech Academy of Sciences Publication Activity Database
Uruba, Václav
2015-01-01
Roč. 55, May (2015), s. 372-383 ISSN 0889-9746 R&D Projects: GA ČR GAP101/10/1230 Institutional support: RVO:61388998 Keywords : airfoil * vibrations * boundary layer separation * oscillation pattern decomposition Subject RIV: BK - Fluid Dynamics Impact factor: 1.709, year: 2015
International Nuclear Information System (INIS)
Morini, F; Deleuze, M S; Watanabe, N; Takahashi, M
2015-01-01
The role of molecular vibrations has been theoretically investigated in the electronic ground state on the (e, 2e) valence orbital momentum profiles of furan by means of two complementary approaches. The first one relies upon the principles of Born-Oppenheimer Molecular Dynamics (BOMD), whereas the second one, referred as Harmonic Analytical Quantum Mechanical (HAQM) approach, includes on quantum-mechanical (paper)
Critical bifurcation surfaces of 3D discrete dynamics
Directory of Open Access Journals (Sweden)
Michael Sonis
2000-01-01
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.
McKenna, Victoria S.; Llico, Andres F.; Mehta, Daryush D.; Perkell, Joseph S.; Stepp, Cara E.
2017-01-01
Purpose: This study examined the relationship between the magnitude of neck-surface vibration (NSV[subscript Mag]; transduced with an accelerometer) and intraoral estimates of subglottal pressure (P'[subscript sg]) during variations in vocal effort at 3 intensity levels. Method: Twelve vocally healthy adults produced strings of /p?/ syllables in 3…
Dynamics of vibration isolation system with rubber-cord-pneumatic spring with damping throttle
Burian, Yu A.; Silkov, M. V.
2017-06-01
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
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)
1996-07-21
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.
Dynamic Error Analysis Method for Vibration Shape Reconstruction of Smart FBG Plate Structure
Directory of Open Access Journals (Sweden)
Hesheng Zhang
2016-01-01
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.
International Nuclear Information System (INIS)
Choi, B.H.; Poe, R.T.
1985-01-01
We present a systematic formulation of the atom--surface scattering dynamics which includes the vibrational states of the atoms in the solid (phonons). The properties of the total scattering wave function of the system, a representation of the interaction potential matrix, and the characteristics of the independent physical solutions are all derived from the translational invariance of the full Hamiltonian. The scattering equations in the integral forms as well as the related Green functions were also obtained. The configurational representations of the Green functions, in particular, are quite different from those of the conventional scattering theory where the collision partners are spatially localized. Various versions of the integral expression of scattering, transition, and reactance matrices were also obtained. They are useful for introducing approximation schemes. From the present formulation, some specific theoretical schemes which are more realistic compared to those that have been employed so far and at the same time capable of yielding effective ab initio computation are derived in the following paper. The time reversal invariance and the microscopic reversibility of the atom--surface scattering were discussed. The relations between the in and outgoing scattering wave functions which are satisfied in the atom--surface system and important in the transition matrix methods were presented. The phonon annihilation and creation, and the adsorption and desorption of the atom are related through the time reversal invariance, and thus the microscopic reversibility can be tested by the experiment
Investigating the dynamics of surface-immobilized DNA nanomachines
Dunn, Katherine E.; Trefzer, Martin A.; Johnson, Steven; Tyrrell, Andy M.
2016-07-01
Surface-immobilization of molecules can have a profound influence on their structure, function and dynamics. Toehold-mediated strand displacement is often used in solution to drive synthetic nanomachines made from DNA, but the effects of surface-immobilization on the mechanism and kinetics of this reaction have not yet been fully elucidated. Here we show that the kinetics of strand displacement in surface-immobilized nanomachines are significantly different to those of the solution phase reaction, and we attribute this to the effects of intermolecular interactions within the DNA layer. We demonstrate that the dynamics of strand displacement can be manipulated by changing strand length, concentration and G/C content. By inserting mismatched bases it is also possible to tune the rates of the constituent displacement processes (toehold-binding and branch migration) independently, and information can be encoded in the time-dependence of the overall reaction. Our findings will facilitate the rational design of surface-immobilized dynamic DNA nanomachines, including computing devices and track-based motors.
International Nuclear Information System (INIS)
Raharjo, P; Tesfa, B; Gu, F; Ball, A D
2012-01-01
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.
Schultz, T.J.; Kotidis, P.A.; Woodroffe, J.A.; Rostler, P.S.
1995-04-25
A system for non-destructively measuring an object and controlling industrial processes in response to the measurement is disclosed in which an impulse laser generates a plurality of sound waves over timed increments in an object. A polarizing interferometer is used to measure surface movement of the object caused by the sound waves and sensed by phase shifts in the signal beam. A photon multiplier senses the phase shift and develops an electrical signal. A signal conditioning arrangement modifies the electrical signals to generate an average signal correlated to the sound waves which in turn is correlated to a physical or metallurgical property of the object, such as temperature, which property may then be used to control the process. External, random vibrations of the workpiece are utilized to develop discernible signals which can be sensed in the interferometer by only one photon multiplier. In addition the interferometer includes an arrangement for optimizing its sensitivity so that movement attributed to various waves can be detected in opaque objects. The interferometer also includes a mechanism for sensing objects with rough surfaces which produce speckle light patterns. Finally the interferometer per se, with the addition of a second photon multiplier is capable of accurately recording beam length distance differences with only one reading. 38 figs.
Chizhevsky, V. N.
2018-01-01
For the first time, it is demonstrated experimentally that a vibrational resonance in a polarization-bistable vertical-cavity surface-emitting laser can be used to increase the laser response in autodyne detection of microvibrations from reflecting surfaces. In this case, more than 25-fold signal amplification is achieved. The influence of the asymmetry of the bistable potential on the microvibration-detection efficiency is studied.
Explicit frequency equations of free vibration of a nonlocal Timoshenko beam with surface effects
Zhao, Hai-Sheng; Zhang, Yao; Lie, Seng-Tjhen
2018-02-01
Considerations of nonlocal elasticity and surface effects in micro- and nanoscale beams are both important for the accurate prediction of natural frequency. In this study, the governing equation of a nonlocal Timoshenko beam with surface effects is established by taking into account three types of boundary conditions: hinged-hinged, clamped-clamped and clamped-hinged ends. For a hinged-hinged beam, an exact and explicit natural frequency equation is obtained. However, for clamped-clamped and clamped-hinged beams, the solutions of corresponding frequency equations must be determined numerically due to their transcendental nature. Hence, the Fredholm integral equation approach coupled with a curve fitting method is employed to derive the approximate fundamental frequency equations, which can predict the frequency values with high accuracy. In short, explicit frequency equations of the Timoshenko beam for three types of boundary conditions are proposed to exhibit directly the dependence of the natural frequency on the nonlocal elasticity, surface elasticity, residual surface stress, shear deformation and rotatory inertia, avoiding the complicated numerical computation.
DEFF Research Database (Denmark)
Dolgov, Leonid; Fesenko, Olena; Kavelin, Vladyslav
2017-01-01
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 c...
The global distribution and dynamics of surface soil moisture
McColl, Kaighin A.; Alemohammad, Seyed Hamed; Akbar, Ruzbeh; Konings, Alexandra G.; Yueh, Simon; Entekhabi, Dara
2017-01-01
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.
Dynamics of ice nucleation on water repellent surfaces.
Alizadeh, Azar; Yamada, Masako; Li, Ri; Shang, Wen; Otta, Shourya; Zhong, Sheng; Ge, Liehui; Dhinojwala, Ali; Conway, Ken R; Bahadur, Vaibhav; Vinciquerra, A Joseph; Stephens, Brian; Blohm, Margaret L
2012-02-14
Prevention of ice accretion and adhesion on surfaces is relevant to many applications, leading to improved operation safety, increased energy efficiency, and cost reduction. Development of passive nonicing coatings is highly desirable, since current antiicing strategies are energy and cost intensive. Superhydrophobicity has been proposed as a lead passive nonicing strategy, yet the exact mechanism of delayed icing on these surfaces is not clearly understood. In this work, we present an in-depth analysis of ice formation dynamics upon water droplet impact on surfaces with different wettabilities. We experimentally demonstrate that ice nucleation under low-humidity conditions can be delayed through control of surface chemistry and texture. Combining infrared (IR) thermometry and high-speed photography, we observe that the reduction of water-surface contact area on superhydrophobic surfaces plays a dual role in delaying nucleation: first by reducing heat transfer and second by reducing the probability of heterogeneous nucleation at the water-substrate interface. This work also includes an analysis (based on classical nucleation theory) to estimate various homogeneous and heterogeneous nucleation rates in icing situations. The key finding is that ice nucleation delay on superhydrophobic surfaces is more prominent at moderate degrees of supercooling, while closer to the homogeneous nucleation temperature, bulk and air-water interface nucleation effects become equally important. The study presented here offers a comprehensive perspective on the efficacy of textured surfaces for nonicing applications.
Influence of chemistry on wetting dynamics of nanotextured hydrophobic surfaces.
Di Mundo, Rosa; Palumbo, Fabio; d'Agostino, Riccardo
2010-04-06
In this work, the role of a chemical parameter, such as the degree of fluorination, on the wetting behavior of nanotextured hydrophobic surfaces is investigated. Texture and chemistry tuning of the surfaces has been accomplished with single batch radiofrequency low-pressure plasma processes. Polystyrene substrates have been textured by CF(4) plasma etching and subsequently covered by thin films with a tunable F-to-C ratio, obtained in discharges fed with C(4)F(8)-C(2)H(4). Measurements of wetting dynamics reveal a regime transition from adhesive-hydrophobic to slippery-superhydrophobic, i.e., from wet to non wet states, as the F-to-C rises at constant topography. Such achievements are strengthened by calculation of the solid fraction of surface water contact area applying Cassie-Baxter advancing and receding equations to water contact angle data of textured and flat reference surfaces.
He atom-surface scattering: Surface dynamics of insulators, overlayers and crystal growth
International Nuclear Information System (INIS)
Safron, S.A.; Skofronick, J.G.
1994-01-01
This progress report describes work carried out in the study of surface structure and dynamics of ionic insulators, the microscopic interactions controlling epitaxial growth and the formation of overlayers, and energy exchange in multiphonon surface scattering. The approach used is to employ high resolution helium atom scattering to study the geometry and structural features of the surfaces. Experiments have been carried out on the surface dynamics of RbCl and preliminary studies done on CoO and NiO. Epitaxial growth and overlayer dynamics experiments on the systems NaCl/NaCl(001), KBr/NaCl(001), NaCl/KBr(001) and KBr/RbCl(001) have been performed. They have collaborated with two theoretical groups to explore models of overlayer dynamics with which to compare and to interpret their experimental results. They have carried out extensive experiments on the multiphonon scattering of helium atoms from NaCl and, particularly, LiF. Work has begun on self-assembling organic films on gold and silver surfaces (alkyl thiols/Au(111) and Ag(111))
Directory of Open Access Journals (Sweden)
Yufei Liu
2015-01-01
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.
Jedidi, Abdesslem
2015-11-13
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.
Lei, Yao; Bai, Yue; Xu, Zhijun
2018-06-01
This paper proposes an experimental approach for monitoring and inspection of the formation accuracy in ultra-precision grinding (UPG) with respect to the chatter vibration. Two factors related to the grinding progress, the grinding speed of grinding wheel and spindle, and the oil pressure of the hydrostatic bearing are taken into account to determining the accuracy. In the meantime, a mathematical model of the radius deviation caused by the micro vibration is also established and applied in the experiments. The results show that the accuracy is sensitive to the vibration and the forming accuracy is much improved with proper processing parameters. It is found that the accuracy of aspheric surface can be less than 4 μm when the grinding speed is 1400 r/min and the wheel speed is 100 r/min with the oil pressure being 1.1 MPa.
Jedidi, Abdesslem; Li, Rui; Fornasiero, Paolo; Cavallo, Luigi; Carbonniere, Philippe
2015-01-01
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.
Lei, Yao; Bai, Yue; Xu, Zhijun
2018-03-01
This paper proposes an experimental approach for monitoring and inspection of the formation accuracy in ultra-precision grinding (UPG) with respect to the chatter vibration. Two factors related to the grinding progress, the grinding speed of grinding wheel and spindle, and the oil pressure of the hydrostatic bearing are taken into account to determining the accuracy. In the meantime, a mathematical model of the radius deviation caused by the micro vibration is also established and applied in the experiments. The results show that the accuracy is sensitive to the vibration and the forming accuracy is much improved with proper processing parameters. It is found that the accuracy of aspheric surface can be less than 4 μm when the grinding speed is 1400 r/min and the wheel speed is 100 r/min with the oil pressure being 1.1 MPa.
Modeling Apple Surface Temperature Dynamics Based on Weather Data
Directory of Open Access Journals (Sweden)
Lei Li
2014-10-01
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.
Modeling apple surface temperature dynamics based on weather data.
Li, Lei; Peters, Troy; Zhang, Qin; Zhang, Jingjin; Huang, Danfeng
2014-10-27
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.
Assessing the Nano-Dynamics of the Cell Surface
Energy Technology Data Exchange (ETDEWEB)
Bae, Chil Man [Dept. of Physiology and Biophysics, State University of New York, Buffalo (United States); Park, Ik Keun [Mechanical Engineering, Seoul National University of Technology, Seoul (Korea, Republic of); Bulter, Peter J. [Dept. of Bioengineering, The Pennsylvania State University, University Park (United States)
2012-06-15
It is important to know the mechanism of cell membrane fluctuation because it can be readout for the nanomechanical interaction between cytoskeleton and plasma membrane. Traditional techniques, however, have drawbacks such as probe contact with the cell surface, complicate analysis, and limit spatial and temporal resolution. In this study, we developed a new system for non-contact measurement of nano-scale localized-cell surface dynamics using modified-scanning ion-conductance microscopy. With 2 nm resolution, we determined that endothelial cells have local membrane fluctuations of -20 nm, actin depolymerization causes increase in fluctuation amplitude, and ATP depletion abolishes all membrane fluctuations.
Dynamic Eigenvalue Problem of Concrete Slab Road Surface
Pawlak, Urszula; Szczecina, Michał
2017-10-01
The paper presents an analysis of the dynamic eigenvalue problem of concrete slab road surface. A sample concrete slab was modelled using Autodesk Robot Structural Analysis software and calculated with Finite Element Method. The slab was set on a one-parameter elastic subsoil, for which the modulus of elasticity was separately calculated. The eigen frequencies and eigenvectors (as maximal vertical nodal displacements) were presented. On the basis of the results of calculations, some basic recommendations for designers of concrete road surfaces were offered.
Energy Technology Data Exchange (ETDEWEB)
Scherrer, Arne [Martin-Luther-Universität Halle-Wittenberg, Institut für Chemie, von-Danckelmann-Platz 4, 06120 Halle (Germany); Département de Chimie, École Normale supérieure, PSL Research University, UPMC Univ Paris 06, CNRS, PASTEUR, 24 rue Lhomond, 75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, ENS, CNRS, PASTEUR, 75005 Paris (France); Vuilleumier, Rodolphe, E-mail: rodolphe.vuilleumier@ens.fr [Département de Chimie, École Normale supérieure, PSL Research University, UPMC Univ Paris 06, CNRS, PASTEUR, 24 rue Lhomond, 75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, ENS, CNRS, PASTEUR, 75005 Paris (France); Sebastiani, Daniel, E-mail: daniel.sebastiani@chemie.uni-halle.de [Martin-Luther-Universität Halle-Wittenberg, Institut für Chemie, von-Danckelmann-Platz 4, 06120 Halle (Germany)
2016-08-28
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)-d{sub 2}-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.
International Nuclear Information System (INIS)
Barros de Oliveira, Alan; Fortini, Andrea; Buldyrev, Sergey V.; Srolovitz, David
2011-01-01
We study the dynamics of the contact between a pair of surfaces (with properties designed to mimic ruthenium) via molecular dynamics simulations. In particular, we study the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface. The results of such simulations suggest that contact behavior is highly variable. The goal of this study is to investigate the source and degree of this variability. We find that during compression, the behavior of the contact force displacement curves is reproducible, while during contact separation, the behavior is highly variable. Examination of the contact surfaces suggests that two separation mechanisms are in operation and give rise to this variability. One mechanism corresponds to the formation of a bridge between the two surfaces that plastically stretches as the surfaces are drawn apart and eventually separate in shear. This leads to a morphology after separation in which there are opposing asperities on the two surfaces. This plastic separation/bridge formation mechanism leads to a large work of separation. The other mechanism is a more brittle-like mode in which a crack propagates across the base of the asperity (slightly below the asperity/substrate junction) leading to most of the asperity on one surface or the other after separation and a slight depression facing this asperity on the opposing surface. This failure mode corresponds to a smaller work of separation. This failure mode corresponds to a smaller work of separation. Furthermore, contacts made from materials that exhibit predominantly brittle-like behavior will tend to require lower work of separation than those made from ductile-like contact materials.
Dynamics and Instabilities of Free Surface and Vortex Flows
DEFF Research Database (Denmark)
Tophøj, Laust Emil Hjerrild
2012-01-01
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 ......)]. Finally, an experimental work on elastic collisions of wet spheres is briefly discussed....
Dynamic Surface Control and Its Application to Lateral Vehicle Control
Directory of Open Access Journals (Sweden)
Bongsob Song
2014-01-01
Full Text Available This paper extends the design and analysis methodology of dynamic surface control (DSC in Song and Hedrick, 2011, for a more general class of nonlinear systems. When rotational mechanical systems such as lateral vehicle control and robot control are considered for applications, sinusoidal functions are easily included in the equation of motions. If such a sinusoidal function is used as a forcing term for DSC, the stability analysis faces the difficulty due to highly nonlinear functions resulting from the low-pass filter dynamics. With modification of input variables to the filter dynamics, the burden of mathematical analysis can be reduced and stability conditions in linear matrix inequality form to guarantee the quadratic stability via DSC are derived for the given class of nonlinear systems. Finally, the proposed design and analysis approach are applied to lateral vehicle control for forward automated driving and backward parallel parking at a low speed as well as an illustrative example.
Implementation of surface hopping molecular dynamics using semiempirical methods
International Nuclear Information System (INIS)
Fabiano, E.; Keal, T.W.; Thiel, W.
2008-01-01
A molecular dynamics driver and surface hopping algorithm for nonadiabatic dynamics has been implemented in a development version of the MNDO semiempirical electronic structure package. The required energies, gradients and nonadiabatic couplings are efficiently evaluated on the fly using semiempirical configuration interaction methods. The choice of algorithms for the time evolution of the nuclear motion and quantum amplitudes is discussed, and different schemes for the computation of nonadiabatic couplings are analysed. The importance of molecular orbital tracking and electronic state following is underlined in the context of configuration interaction calculations. The method is applied to three case studies (ethylene, methaniminium ion, and methanimine) using the orthogonalization corrected OM2 Hamiltonian. In all three cases decay times and dynamics paths similar to high-level ab initio results are obtained
Memory effects in nonadiabatic molecular dynamics at metal surfaces
DEFF Research Database (Denmark)
Olsen, Thomas; Schiøtz, Jakob
2010-01-01
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......, this approach is readily extended to anharmonic potentials. Using density functional theory, we calculate representative Langevin trajectories for associative desorption of N-2 from Ru(0001) and find that memory effects lower the dissipation of energy. Finally, we propose an ab initio scheme to calculate...
Evaporation dynamics of completely wetting drops on geometrically textured surfaces
Mekhitarian, Loucine; Sobac, Benjamin; Dehaeck, Sam; Haut, Benoît; Colinet, Pierre
2017-10-01
This study deals with the evaporation dynamics of completely wetting and highly volatile drops deposited on geometrically textured but chemically homogeneous surfaces. The texturation consists in a cylindrical pillars array with a square pitch. The triple line dynamics and the drop shape are characterized by an interferometric method. A parametric study is realized by varying the radius and the height of the pillars (at fixed interpillar distance), allowing to distinguish three types of dynamics: i) an evaporation-dominated regime with a receding triple line; ii) a spreading-dominated regime with an initially advancing triple line; iii) a cross-over region with strong pinning effects. The overall picture is in qualitative agreement with a mathematical model showing that the selected regime mostly depends on the value of a dimensionless parameter comparing the time scales for evaporation and spreading into the substrate texture.
The nonlinear dynamics of a spacecraft coupled to the vibration of a contained fluid
Peterson, Lee D.; Crawley, Edward F.; Hansman, R. John
1988-01-01
The dynamics of a linear spacecraft mode coupled to a nonlinear low gravity slosh of a fluid in a cylindrical tank is investigated. Coupled, nonlinear equations of motion for the fluid-spacecraft dynamics are derived through an assumed mode Lagrangian method. Unlike linear fluid slosh models, this nonlinear slosh model retains two fundamental slosh modes and three secondary modes. An approximate perturbation solution of the equations of motion indicates that the nonlinear coupled system response involves fluid-spacecraft modal resonances not predicted by either a linear, or a nonlinear, uncoupled slosh analysis. Experimental results substantiate the analytical predictions.
Atmospheric stability analysis over statically and dynamically rough surfaces
Maric, Emina; Metzger, Meredith; Singha, Arindam; Sadr, Reza
2011-11-01
The ratio of buoyancy flux to turbulent kinetic energy production in the atmospheric surface layer is investigated experimentally for air flow over two types of surfaces characterized by static and dynamic roughness. In this study, ``static'' refers to the time-invariant nature of naturally-occurring roughness over a mud/salt playa; while, ``dynamic'' refers to the behavior of water waves along an air-water interface. In both cases, time-resolved measurements of the momentum and heat fluxes were acquired from synchronized 3D sonic anemometers mounted on a vertical tower. Field campaigns were conducted at two sites, representing the ``statically'' and ``dynamically'' rough surfaces, respectively: (1) the SLTEST facility in Utah's western desert, and (2) the new Doha airport in Qatar under construction along the coast of the Persian Gulf. Note, at site 2, anemometers were located directly above the water by extension from a tower secured to the end of a 1 km-long pier. Comparisons of the Monin-Obukhov length, flux Richardson number, and gradient Richardson number are presented, and discussed in the context of the observed evolution of the turbulent spectra in response to diurnal variations of atmospheric stability. Supported by the Qatar National Research Fund.
Energy Technology Data Exchange (ETDEWEB)
Leyssner, Felix
2011-10-24
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
Observation of dynamic water microadsorption on Au surface
Energy Technology Data Exchange (ETDEWEB)
Huang, Xiaokang, E-mail: xiaokang.huang@tqs.com; Gupta, Gaurav; Gao, Weixiang; Tran, Van; Nguyen, Bang; McCormick, Eric; Cui, Yongjie; Yang, Yinbao; Hall, Craig; Isom, Harold [TriQuint Semiconductor, Inc., 500 W Renner Road, Richardson, Texas 75080 (United States)
2014-05-15
Experimental and theoretical research on water wettability, adsorption, and condensation on solid surfaces has been ongoing for many decades because of the availability of new materials, new detection and measurement techniques, novel applications, and different scales of dimensions. Au is a metal of special interest because it is chemically inert, has a high surface energy, is highly conductive, and has a relatively high melting point. It has wide applications in semiconductor integrated circuitry, microelectromechanical systems, microfluidics, biochips, jewelry, coinage, and even dental restoration. Therefore, its surface condition, wettability, wear resistance, lubrication, and friction attract a lot of attention from both scientists and engineers. In this paper, the authors experimentally investigated Au{sub 2}O{sub 3} growth, wettability, roughness, and adsorption utilizing atomic force microscopy, scanning electron microscopy, reflectance spectrometry, and contact angle measurement. Samples were made using a GaAs substrate. Utilizing a super-hydrophilic Au surface and the proper surface conditions of the surrounding GaAs, dynamic microadsorption of water on the Au surface was observed in a clean room environment. The Au surface area can be as small as 12 μm{sup 2}. The adsorbed water was collected by the GaAs groove structure and then redistributed around the structure. A model was developed to qualitatively describe the dynamic microadsorption process. The effective adsorption rate was estimated by modeling and experimental data. Devices for moisture collection and a liquid channel can be made by properly arranging the wettabilities or contact angles of different materials. These novel devices will be very useful in microfluid applications or biochips.
Bongova, M.; Urgela, Stanislav
1999-07-01
Physicoacoustical properties of wood influenced by surface coating are studied by modal analysis. Resonant spruce plates were coated by stain, nitrocellulose varnish, special violin paint and shellac. The modal testing was performed by electronic speckle pattern interferometry. For this purpose, equipment called VIBROVIZER was used. The collected values of physicoacoustical characteristics (density, Young's modulus, acoustic constant) were compared using the graphic plots of data. The 3D plots help to evaluate wooden plates from a viewpoint of the quality control. This fact offers new opportunity for musical instrument manufacturers.
Spiekermann, Georg; Steele-MacInnis, Matthew; Schmidt, Christian; Jahn, Sandro
2012-04-21
Vibrational spectroscopy techniques are commonly used to probe the atomic-scale structure of silica species in aqueous solution and hydrous silica glasses. However, unequivocal assignment of individual spectroscopic features to specific vibrational modes is challenging. In this contribution, we establish a connection between experimentally observed vibrational bands and ab initio molecular dynamics (MD) of silica species in solution and in hydrous silica glass. Using the mode-projection approach, we decompose the vibrations of silica species into subspectra resulting from several fundamental structural subunits: The SiO(4) tetrahedron of symmetry T(d), the bridging oxygen (BO) Si-O-Si of symmetry C(2v), the geminal oxygen O-Si-O of symmetry C(2v), the individual Si-OH stretching, and the specific ethane-like symmetric stretching contribution of the H(6)Si(2)O(7) dimer. This allows us to study relevant vibrations of these subunits in any degree of polymerization, from the Q(0) monomer up to the fully polymerized Q(4) tetrahedra. Demonstrating the potential of this approach for supplementing the interpretation of experimental spectra, we compare the calculated frequencies to those extracted from experimental Raman spectra of hydrous silica glasses and silica species in aqueous solution. We discuss observed features such as the double-peaked contribution of the Q(2) tetrahedral symmetric stretch, the individual Si-OH stretching vibrations, the origin of the experimentally observed band at 970 cm(-1) and the ethane-like vibrational contribution of the H(6)Si(2)O(7) dimer at 870 cm(-1).
Biofilm attachment reduction on bioinspired, dynamic, micro-wrinkling surfaces
International Nuclear Information System (INIS)
Epstein, Alexander K; Hong, Donggyoon; Kim, Philseok; Aizenberg, Joanna
2013-01-01
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. (paper)
Biofilm attachment reduction on bioinspired, dynamic, micro-wrinkling surfaces
Epstein, Alexander K.; Hong, Donggyoon; Kim, Philseok; Aizenberg, Joanna
2013-09-01
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.
Tubino, Federica
2018-03-01
The effect of human-structure interaction in the vertical direction for footbridges is studied based on a probabilistic approach. The bridge is modeled as a continuous dynamic system, while pedestrians are schematized as moving single-degree-of-freedom systems with random dynamic properties. The non-dimensional form of the equations of motion allows us to obtain results that can be applied in a very wide set of cases. An extensive Monte Carlo simulation campaign is performed, varying the main non-dimensional parameters identified, and the mean values and coefficients of variation of the damping ratio and of the non-dimensional natural frequency of the coupled system are reported. The results obtained can be interpreted from two different points of view. If the characterization of pedestrians' equivalent dynamic parameters is assumed as uncertain, as revealed from a current literature review, then the paper provides a range of possible variations of the coupled system damping ratio and natural frequency as a function of pedestrians' parameters. Assuming that a reliable characterization of pedestrians' dynamic parameters is available (which is not the case at present, but could be in the future), the results presented can be adopted to estimate the damping ratio and natural frequency of the coupled footbridge-pedestrian system for a very wide range of real structures.
Directory of Open Access Journals (Sweden)
Sergiu Bejan
2016-12-01
Full Text Available The natural soil used in filling the embankment of the road communications is characterized by the following factors: humidity, porosity, toughness. For certain factor values that describe the soil state is distinguished a certain soil behavior under the influence of the external forces applied through static or dynamic mechanical means.
Directory of Open Access Journals (Sweden)
Shuohui Yin
2013-01-01
Full Text Available The isogeometric analysis with nonuniform rational B-spline (NURBS based on the classical plate theory (CPT is developed for free vibration analyses of functionally graded material (FGM thin plates. The objective of this work is to provide an efficient and accurate numerical simulation approach for the nonhomogeneous thin plates and shells. Higher order basis functions can be easily obtained in IGA, thus the formulation of CPT based on the IGA can be simplified. For the FGM thin plates, material property gradient in the thickness direction is unsymmetrical about the midplane, so effects of midplane displacements cannot be ignored, whereas the CPT neglects midplane displacements. To eliminate the effects of midplane displacements without introducing new unknown variables, the physical neutral surface is introduced into the CPT. The approximation of the deflection field and the geometric description are performed by using the NURBS basis functions. Compared with the first-order shear deformation theory, the present method has lower memory consumption and higher efficiency. Several numerical results show that the present method yields highly accurate solutions.
Condensation and Wetting Dynamics on Micro/Nano-Structured Surfaces
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
Vertical vibration dynamics of acoustically levitated drop containing two immiscible liquids
Zang, Duyang; Zhai, Zhicong; Li, Lin; Lin, Kejun; Li, Xiaoguang; Geng, Xingguo
2016-09-01
We have studied the levitation and oscillation dynamics of complex drops containing two immiscible liquids. Two types of drops, core-shell drop and abnormal-shaped drop, have been obtained depending on the levitation procedures. The oscillation dynamics of the drops have been studied using a high speed camera. It has been found that the oscillation of the abnormal-shaped drop has a longer oscillation period and decays much faster than that of the core-shell drop, which cannot be accounted for by the air resistance itself. The acoustic streaming induced by ultrasound may bring an additional force against the motion of the drop due to the Bernoulli effect. This is responsible for the enhanced damping during the oscillation in acoustic levitation.
1985-06-01
purposes. 55 15 525 + 2 225L L53 + L3 ) + 2G3(L 2 + L35L4 + L45)" For the present system identification + 2G(L45 2 + L45L5 + L5 "L 1 technique, the...orbital model is comprised of 257 nodes and 819 dynamic:"DOF’s. k; were compared to ITD results for a wide variety of TD input parameters. Overall, the
Lee, Hyoseong; Rhee, Huinam; Oh, Jae Hong; Park, Jin Ho
2016-01-01
This paper deals with an improved methodology to measure three-dimensional dynamic displacements of a structure by digital close-range photogrammetry. A series of stereo images of a vibrating structure installed with targets are taken at specified intervals by using two daily-use cameras. A new methodology is proposed to accurately trace the spatial displacement of each target in three-dimensional space. This method combines the correlation and the least-square image matching so that the sub-pixel targeting can be obtained to increase the measurement accuracy. Collinearity and space resection theory are used to determine the interior and exterior orientation parameters. To verify the proposed method, experiments have been performed to measure displacements of a cantilevered beam excited by an electrodynamic shaker, which is vibrating in a complex configuration with mixed bending and torsional motions simultaneously with multiple frequencies. The results by the present method showed good agreement with the measurement by two laser displacement sensors. The proposed methodology only requires inexpensive daily-use cameras, and can remotely detect the dynamic displacement of a structure vibrating in a complex three-dimensional defection shape up to sub-pixel accuracy. It has abundant potential applications to various fields, e.g., remote vibration monitoring of an inaccessible or dangerous facility. PMID:26978366
Li, Xintao; Zhang, Weiwei; Gao, Chuanqiang
2018-03-01
Wake-induced vibration (WIV) contains rich and complex phenomena due to the flow interference between cylinders. The aim of the present study is to gain physical insight into the intrinsic dynamics of WIV via linear stability analysis (LSA) of the fluid-structure interaction (FSI) system. A reduced-order-model-based linear dynamic model, combined with the direct computational fluid dynamics/computational structural dynamics simulation method, is adopted to investigate WIV in two identical tandem cylinders at low Re. The spacing ratio L/D, with L as the center-to-center distance and D as the diameter of cylinders, is selected as 2.0 to consider the effect of proximity flow interference. Results show that extensive WIV along with the vortex shedding could occur at subcritical Re conditions due to the instability of one coupled mode (i.e., coupled mode I, CM-I) of the FSI system. The eigenfrequency of CM-I transfers smoothly from close to the reduced natural frequency of structure to the eigenfrequency of uncoupled wake mode as the reduced velocity U* increases. Thus, CM-I characterizes as the structure mode (SM) at low U*, while it characterizes as the wake mode (WM) at large U*. Mode conversion of CM-I is the primary cause of the "frequency transition" phenomenon observed in WIV responses. Furthermore, LSA indicates that there exists a critical mass ratio mcr*, below which no upper instability boundary of CM-I exists (Uup p e r *→∞ ). The unbounded instability of CM-I ultimately leads to the "infinite WIV" phenomenon. The neutral stability boundaries for WIV in the (Re, U*) plane are determined through LSA. It is shown that the lowest Re possible for WIV regarding the present configuration is R el o w e s t≈34 . LSA accurately captures the dynamics of WIV at subcritical Re and reveals that it is essentially a fluid-elastic instability problem. This work lays a good foundation for the investigation of WIV at supercritical high Re and gives enlightenment to the
DYNAMIC SURFACE BOUNDARY-CONDITIONS - A SIMPLE BOUNDARY MODEL FOR MOLECULAR-DYNAMICS SIMULATIONS
JUFFER, AH; BERENDSEN, HJC
1993-01-01
A simple model for the treatment of boundaries in molecular dynamics simulations is presented. The method involves the positioning of boundary atoms on a surface that surrounds a system of interest. The boundary atoms interact with the inner region and represent the effect of atoms outside the
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
2016-01-01
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.
The Shock and Vibration Bulletin. Part 3. Analytical Methods, Dynamic Analysis, Vehicle Systems
1981-05-01
1 Strnge Spcingramtr Fig 3% aito fma qaedslcmn ihsrne pcn 654 12 100 0 0 0 4 0 s 0 2 Distance along peal edge in - - Fig. 4 - Variation of...7 ~ ! v’j 4 pq -1 iijiL - -bp(C) I bpp ’ (24) L V* ki k2K 2 + (1 (ZT~~ - !I + !- 2) Y(IJ) and the value of bpp ’ can be tabulated as in 101 L .’blel1I...mI Table It. Values of bpp in Equation (24) The assembling of equations for a gun dynamics problem is more involved. The basic r1 procedures
Momentum distribution, vibrational dynamics, and the potential of mean force in ice
Lin, Lin; Morrone, Joseph A.; Car, Roberto; Parrinello, Michele
2011-06-01
By analyzing the momentum distribution obtained from path integral and phonon calculations we find that the protons in hexagonal ice experience an anisotropic quasiharmonic effective potential with three distinct principal frequencies that reflect molecular orientation. Due to the importance of anisotropy, anharmonic features of the environment cannot be extracted from existing experimental distributions that involve the spherical average. The full directional distribution is required, and we give a theoretical prediction for this quantity that could be verified in future experiments. Within the quasiharmonic context, anharmonicity in the ground-state dynamics of the proton is substantial and has quantal origin, a finding that impacts the interpretation of several spectroscopies.
The Generalized Coherent State ansatz: Application to quantum electron-vibrational dynamics
Energy Technology Data Exchange (ETDEWEB)
Borrelli, Raffaele, E-mail: raffaele.borrelli@unito.it [DISAFA, Università di Torino, I-10095 Grugliasco (Italy); Gelin, Maxim F. [Departement of Chemistry, Technische Universität München, D-85747 Garching (Germany)
2016-12-20
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.
El-Hafidi, Ali; Birame Gning, Papa; Piezel, Benoit; Fontaine, Stéphane
2017-10-01
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.
1977-09-01
FUNDAMENTAL FREQUENCIES OF ORTHOTROPIC PLATES WITH VARIOUS PLANFORMS AND EDGE CONDITIONS C.W. Bert, The University of Oklahoma, Norman , OK DYNAMIC RESPONSE OF...OF AN ADAPTIVE FILTER AS A DIGITAL TRACKING FILTER D.O. Smallwood and D.L. Gregory, Sandia Laboratories, Albuquerque, NM TOTAL MISSION ENVIRONMENTAL...Engineering, July 1962 . , 6. John D. Favour, MaClom C. Mitchell and 18. S.R. Ibrahim and E.C. Mikulcik, "A Time Norman L. Olson, "Transient Test Tech
DEFF Research Database (Denmark)
Castillo, John J.; Rindzevicius, Tomas; Rozo, Ciro E.
2015-01-01
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......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...
International Nuclear Information System (INIS)
Vree, C; Mayr, S G
2010-01-01
The impact of free surfaces on the mobility and conformational fluctuations of model polymer chains is investigated with the help of classical molecular dynamics simulations over a broad temperature range. Below a critical temperature, T*, similar to the critical temperature of the mode coupling theory, the center-of-mass displacements and temporal fluctuations of the radius of gyration of individual chains-as a fingerprint of structural reconfigurations-reveal a strong enhancement close to surfaces, while this effect diminishes with increasing temperature and observation time. Interpreting conformational fluctuations as a random walk in conformational space, identical activation enthalpies for structural reconfigurations and diffusion are obtained within the error bars in the bulk and at the surfaces, thus indicating a coupling of diffusive and conformational dynamics.
Dynamic Corneal Surface Mapping with Electronic Speckle Pattern Interferometry
Iqbal, S.; Gualini, M. M. S.
2013-06-01
In view of the fast advancement in ophthalmic technology and corneal surgery, there is a strong need for the comprehensive mapping and characterization techniques for corneal surface. Optical methods with precision non-contact approaches have been found to be very useful for such bio measurements. Along with the normal mapping approaches, elasticity of corneal surface has an important role in its characterization and needs to be appropriately measured or estimated for broader diagnostics and better prospective surgical results, as it has important role in the post-op corneal surface reconstruction process. Use of normal corneal topographic devices is insufficient for any intricate analysis since these devices operate at relatively moderate resolution. In the given experiment, Pulsed Electronic Speckle Pattern Interferometry has been utilized along with an excitation mechanism to measure the dynamic response of the sample cornea. A Pulsed ESPI device has been chosen for the study because of its micron-level resolution and other advantages in real-time deformation analysis. A bovine cornea has been used as a sample in the subject experiment. The dynamic response has been taken on a chart recorder and it is observed that it does show a marked deformation at a specific excitation frequency, which may be taken as a characteristic elasticity parameter for the surface of that corneal sample. It was seen that outside resonance conditions the bovine cornea was not that much deformed. Through this study, the resonance frequency and the corresponding corneal deformations are mapped and plotted in real time. In these experiments, data was acquired and processed by FRAMES plus computer analysis system. With some analysis of the results, this technique can help us to refine a more detailed corneal surface mathematical model and some preliminary work was done on this. Such modelling enhancements may be useful for finer ablative surgery planning. After further experimentation
An Optimization Method for Virtual Globe Ocean Surface Dynamic Visualization
Directory of Open Access Journals (Sweden)
HUANG Wumeng
2016-12-01
Full Text Available The existing visualization method in the virtual globe mainly uses the projection grid to organize the ocean grid. This special grid organization has the defects in reflecting the difference characteristics of different ocean areas. The method of global ocean visualization based on global discrete grid can make up the defect of the projection grid method by matching with the discrete space of the virtual globe, so it is more suitable for the virtual ocean surface simulation application.But the available global discrete grids method has many problems which limiting its application such as the low efficiency of rendering and loading, the need of repairing grid crevices. To this point, we propose an optimization for the global discrete grids method. At first, a GPU-oriented multi-scale grid model of ocean surface which develops on the foundation of global discrete grids was designed to organize and manage the ocean surface grids. Then, in order to achieve the wind-drive wave dynamic rendering, this paper proposes a dynamic wave rendering method based on the multi-scale ocean surface grid model to support real-time wind field updating. At the same time, considering the effect of repairing grid crevices on the system efficiency, this paper presents an efficient method for repairing ocean surface grid crevices based on the characteristics of ocean grid and GPU technology. At last, the feasibility and validity of the method are verified by the comparison experiment. The experimental results show that the proposed method is efficient, stable and fast, and can compensate for the lack of function of the existing methods, so the application range is more extensive.
Kang, Huang; Xiong, Yangshou; Wang, Tao; Chen, Qi
2017-01-01
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.
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)
2016-03-15
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.
International Nuclear Information System (INIS)
Kim, Du Gi
2005-08-01
This book introduces summary of structural dynamics, the reason of learning of structural dynamics, single-degree of freedom system, simple harmonic vibration and application, numerical analysis method, such as time domain and frequency domain and nonlinear system, multi-degree of freedom system random vibration over discrete distribution, continuous distribution and extreme value distribution, circumstance vibration, earth quake vibration, including input earthquake, and earthquake-resistant design and capacity spectrum method, wind oscillation wave vibration, vibration control and maintenance control.
Active vibration control based on piezoelectric smart composite
International Nuclear Information System (INIS)
Gao, Le; Lu, Qingqing; Fei, Fan; Leng, Jinsong; Liu, Liwu; Liu, Yanju
2013-01-01
An aircraft’s vertical fin may experience dramatic buffet loads in high angle of attack flight conditions, and these buffet loads would cause huge vibration and dynamic stress on the vertical fin structure. To reduce the dynamic vibration of the vertical fin structure, macro fiber composite (MFC) actuators were used in this paper. The drive moment equations and sensing voltage equations of the MFC actuators were developed. Finite element analysis models based on three kinds of models of simplified vertical fin structures with surface-bonded MFC actuators were established in ABAQUS. The equivalent damping ratio of the structure was employed in finite element analysis, in order to measure the effectiveness of vibration control. Further, an open-loop test for the active vibration control system of the vertical fin with MFC actuators was designed and developed. The experimental results validated the effectiveness of the MFC actuators as well as the developed methodology. (paper)
Molecular Dynamics Simulations of Water Droplets On Hydrophilic Silica Surfaces
DEFF Research Database (Denmark)
Zambrano, Harvey A; Walther, Jens Honore; Jaffe, Richard L.
2009-01-01
and DNA microarrays technologies.Although extensive experimental, theoretical and computational work has been devoted to study the nature of the interaction between silica and water, at the molecular level a complete understanding of silica-water systems has not been reached. Contact angle computations...... dynamics (MD) simulations of a hydrophilic air-water-silica system using the MD package FASTTUBE. We employ quantum chemistry calculation to obtain air-silica interaction parameters for the simulations. Our simulations are based in the following force fields: i) The silica-silica interaction is based...... of water droplets on silica surfaces offers a useful fundamental and quantitative measurement in order to study chemical and physical properties of water-silica systems. For hydrophobic systems the static and dynamic properties of the fluid-solid interface are influenced by the presence of air. Hence...
Pump, Eva; Viger-Gravel, Jasmine; Abou-Hamad, Edy; Samantaray, Manoja; Hamzaoui, Bilel; Gurinov, Andrei; Anjum, Dalaver H.; Gajan, David; Lesage, Anne; Bendjeriou-Sedjerari, Anissa; Emsley, Lyndon; Basset, Jean-Marie
2016-01-01
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.