Vocal fold contact patterns based on normal modes of vibration.

PubMed

Smith, Simeon L; Titze, Ingo R

2018-05-17

The fluid-structure interaction and energy transfer from respiratory airflow to self-sustained vocal fold oscillation continues to be a topic of interest in vocal fold research. Vocal fold vibration is driven by pressures on the vocal fold surface, which are determined by the shape of the glottis and the contact between vocal folds. Characterization of three-dimensional glottal shapes and contact patterns can lead to increased understanding of normal and abnormal physiology of the voice, as well as to development of improved vocal fold models, but a large inventory of shapes has not been directly studied previously. This study aimed to take an initial step toward characterizing vocal fold contact patterns systematically. Vocal fold motion and contact was modeled based on normal mode vibration, as it has been shown that vocal fold vibration can be almost entirely described by only the few lowest order vibrational modes. Symmetric and asymmetric combinations of the four lowest normal modes of vibration were superimposed on left and right vocal fold medial surfaces, for each of three prephonatory glottal configurations, according to a surface wave approach. Contact patterns were generated from the interaction of modal shapes at 16 normalized phases during the vibratory cycle. Eight major contact patterns were identified and characterized by the shape of the flow channel, with the following descriptors assigned: convergent, divergent, convergent-divergent, uniform, split, merged, island, and multichannel. Each of the contact patterns and its variation are described, and future work and applications are discussed. Copyright © 2018 Elsevier Ltd. All rights reserved.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO⁺(H₂O) cluster using accurate potential energy and dipole moment surfaces.

PubMed

Homayoon, Zahra

2014-09-28

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) cluster is reported. The PES is based on fitting of roughly 32,000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO(+)(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

NASA Astrophysics Data System (ADS)

Homayoon, Zahra

2014-09-01

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

Time-resolved SFG study of formate on a Ni( 1 1 1 ) surface under irradiation of picosecond laser pulses

NASA Astrophysics Data System (ADS)

Noguchi, H.; Okada, T.; Onda, K.; Kano, S. S.; Wada, A.; Domen, K.

2003-03-01

Time-resolved sum-frequency generation spectroscopy was carried out on a deuterated formate (DCOO) adsorbed on Ni(1 1 1) surface to investigate the surface reaction dynamics under instantaneous surface temperature jump induced by the irradiation by picosecond laser pulses. The irradiation of pump pulse (800 nm) caused the rapid intensity decrease of both CD and OCO stretching modes of bridged formate on Ni(1 1 1). Different temporal behaviors of intensity recovery between these two vibrational modes were observed, i.e., CD stretching mode recovered faster than OCO. This is the first result to show that the dynamics of adsorbates on metals strongly depends on the observed vibrational mode. From the results of temperature and pump fluence dependence, we concluded that the observed intensity change was not due to the decomposition or desorption, but was induced by a non-thermal process.

Finite element solution of low bond number sloshing

NASA Technical Reports Server (NTRS)

Wohlen, R. L.; Park, A. C.; Warner, D. M.

1975-01-01

The dynamics of liquid propellant in a low Bond number environment which are critical to the design of spacecraft systems with respect to orbital propellant transfer and attitude control system were investigated. Digital computer programs were developed for the determination of liquid free surface equilibrium shape, lateral slosh natural vibration mode shapes, and frequencies for a liquid in a container of arbitrary axisymmetric shape with surface tension forces the same order of magnitude as acceleration forces. A finite volume element representation of the liquid was used for the vibration analysis. The liquid free surface equilibrium shapes were computed for several tanks at various contact angles and ullage volumes. A configuration was selected for vibration analysis and lateral slosh mode shapes and natural frequencies were obtained. Results are documented.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mackeprang, Kasper; Kjaergaard, Henrik G., E-mail: hgk@chem.ku.dk; Salmi, Teemu

We describe the vibrational transitions of the donor unit in water dimer with an approach that is based on a three-dimensional local mode model. We perform a perturbative treatment of the intermolecular vibrational modes to improve the transition wavenumber of the hydrogen bonded OH-stretching transition. The model accurately predicts the transition wavenumbers of the vibrations in water dimer compared to experimental values and provides a physical picture that explains the redshift of the hydrogen bonded OH-oscillator. We find that it is unnecessary to include all six intermolecular modes in the vibrational model and that their effect can, to a goodmore » approximation, be computed using a potential energy surface calculated at a lower level electronic structure method than that used for the unperturbed model.« less

3D metamaterial absorber for attomole molecular detection (Conference Presentation)

NASA Astrophysics Data System (ADS)

Tanaka, Takuo; Ishikawa, Atsushi

2016-09-01

3D Metamaterial absorber was used for a background-suppressed surface-enhanced molecular detection technique. By utilizing the resonant coupling of plasmonic modes of a metamaterial absorber and infrared (IR) vibrational modes of a self-assembled monolayer (SAM), attomole level molecular sensitivity was experimentally demonstrated. IR absorption spectroscopy of molecular vibrations is of importance in chemical, material, medical science and so on, since it provides essential information of the molecular structure, composition, and orientation. In the vibrational spectroscopic techniques, in addition to the weak signals from the molecules, strong background degrades the signal-to-noise ratio, and suppression of the background is crucial for the further improvement of the sensitivity. Here, we demonstrate low-background resonant Surface enhanced IR absorption (SEIRA) by using the metamaterial IR absorber that offers significant background suppression as well as plasmonic enhancement. The fabricated metamaterial consisted of 1D array of Au micro-ribbons on a thick Au film separated by a transparent gap layer made of MgF2. The surface structures were designed to exhibit an anomalous IR absorption at 3000 cm-1, which spectrally overlapped with C-H stretching vibrational modes. 16-Mercaptohexadecanoic acid (16-MHDA) was used as a test molecule, which formed a 2-nm thick SAM with their thiol head-group chemisorbed on the Au surface. In the FTIR measurements, the symmetric and asymmetric C-H stretching modes were clearly observed as reflection peaks within a broad plasmonic absorption of the metamaterial.

Dissociative electron attachment and vibrational excitation of CF{sub 3}Cl: Effect of two vibrational modes revisited

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tarana, Michal; JILA, University of Colorado and NIST, Boulder, Colorado 80309-0440; Houfek, Karel

We present a study of dissociative electron attachment and vibrational excitation processes in electron collisions with the CF{sub 3}Cl molecule. The calculations are based on the two-dimensional nuclear dynamics including the C-Cl symmetric stretch coordinate and the CF{sub 3} symmetric deformation (umbrella) coordinate. The complex potential energy surfaces are calculated using the ab initio R-matrix method. The results for dissociative attachment and vibrational excitation of the umbrella mode agree quite well with experiment whereas the cross section for excitation of the C-Cl symmetric stretch vibrations is about a factor-of-three too low in comparison with experimental data.

Modeling and experimental study on near-field acoustic levitation by flexural mode.

PubMed

Liu, Pinkuan; Li, Jin; Ding, Han; Cao, Wenwu

2009-12-01

Near-field acoustic levitation (NFAL) has been used in noncontact handling and transportation of small objects to avoid contamination. We have performed a theoretical analysis based on nonuniform vibrating surface to quantify the levitation force produced by the air film and also conducted experimental tests to verify our model. Modal analysis was performed using ANSYS on the flexural plate radiator to obtain its natural frequency of desired mode, which is used to design the measurement system. Then, the levitation force was calculated as a function of levitation distance based on squeeze gas film theory using measured amplitude and phase distributions on the vibrator surface. Compared with previous fluid-structural analyses using a uniform piston motion, our model based on the nonuniform radiating surface of the vibrator is more realistic and fits better with experimentally measured levitation force.

Localized surface plasmons in vibrating graphene nanodisks

NASA Astrophysics Data System (ADS)

Wang, Weihua; Li, Bo-Hong; Stassen, Erik; Mortensen, N. Asger; Christensen, Johan

2016-02-01

Localized surface plasmons are confined collective oscillations of electrons in metallic nanoparticles. When driven by light, the optical response is dictated by geometrical parameters and the dielectric environment and plasmons are therefore extremely important for sensing applications. Plasmons in graphene disks have the additional benefit of being 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, such as molecules, for future nanophotonic devices.

Isotopic effects in vibrational relaxation dynamics of H on a Si(100) surface

NASA Astrophysics Data System (ADS)

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

2017-10-01

In a recent paper [U. Lorenz and P. Saalfrank, Chem. Phys. 482, 69 (2017)], we proposed a robust scheme to set up a system-bath model Hamiltonian, describing the coupling of adsorbate vibrations (system) to surface phonons (bath), from first principles. The method is based on an embedded cluster approach, using orthogonal coordinates for system and bath modes, and an anharmonic phononic expansion of the system-bath interaction up to second order. In this contribution, we use this model Hamiltonian to calculate vibrational relaxation rates of H-Si and D-Si bending modes, coupled to a fully H(D)-covered Si(100)-( 2 × 1 ) surface, at zero temperature. The D-Si bending mode has an anharmonic frequency lying inside the bath frequency spectrum, whereas the H-Si bending mode frequency is outside the bath Debye band. Therefore, in the present calculations, we only take into account one-phonon system-bath couplings for the D-Si system and both one- and two-phonon interaction terms in the case of H-Si. The computation of vibrational lifetimes is performed with two different approaches, namely, Fermi's golden rule, and a generalized Bixon-Jortner model built in a restricted vibrational space of the adsorbate-surface zeroth-order Hamiltonian. For D-Si, the Bixon-Jortner Hamiltonian can be solved by exact diagonalization, serving as a benchmark, whereas for H-Si, an iterative scheme based on the recursive residue generation method is applied, with excellent convergence properties. We found that the lifetimes obtained with perturbation theory, albeit having almost the same order of magnitude—a few hundred fs for D-Si and a couple of ps for H-Si—, are strongly dependent on the discretized numerical representation of the bath spectral density. On the other hand, the Bixon-Jortner model is free of such numerical deficiencies, therefore providing better estimates of vibrational relaxation rates, at a very low computational cost. The results obtained with this model clearly show 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.

In situ vibrational spectroscopy of adsorbed nitrogen in porous carbon materials.

PubMed

Ray, Paramita; Xu, Enshi; Crespi, Vincent H; Badding, John V; Lueking, Angela D

2018-05-25

This study uses in situ vibrational spectroscopy to probe nitrogen adsorption to porous carbon materials, including single-wall carbon nanotubes and Maxsorb super-activated carbon, demonstrating how the nitrogen Raman stretch mode is perturbed by adsorption. In all porous carbon samples upon N2 physisorption in the mesopore filling regime, the N2 Raman mode downshifts by ∼2 cm-1, a downshift comparable to liquid N2. The relative intensity of this mode increases as pressure is increased to saturation, and trends in the relative intensity parallel the volumetric gas adsorption isotherm. This mode with ∼2 cm-1 downshift is thus attributed to perturbations arising due to N2-N2 interactions in a condensed film. The mode is also observed for the activated carbon at 298 K, and the relative intensity once again parallels the gas adsorption isotherm. For select samples, a mode with a stronger downshift (>4 cm-1) is observed, and the stronger downshift is attributed to stronger N2-carbon surface interactions. Simulations for a N2 surface film support peak assignments. These results suggest that N2 vibrational spectroscopy could provide an indication of the presence or absence of porosity for very small quantities of samples.

Finite-Temperature Hydrogen Adsorption/Desorption Thermodynamics Driven by Soft Vibration Modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Woo, Sung-Jae; Lee, Eui-Sup; Yoon, Mina

2013-01-01

It is widely accepted that room-temperature hydrogen storage on nanostructured or porous materials requires enhanced dihydrogen adsorption. In this work we reveal that room-temperature hydrogen storage is possible not only by the enhanced adsorption, but also by making use of the vibrational free energy from soft vibration modes. These modes exist for example in the case of metallo-porphyrin-incorporated graphenes (M-PIGs) with out-of-plane ( buckled ) metal centers. There, the in-plane potential surfaces are flat because of multiple-orbital-coupling between hydrogen molecules and the buckled-metal centers. This study investigates the finite-temperature adsorption/desorption thermodynamics of hydrogen molecules adsorbed on M-PIGs by employing first-principlesmore » total energy and vibrational spectrum calculations. Our results suggest that the current design strategy for room-temperature hydrogen storage materials should be modified by explicitly taking finite-temperature vibration thermodynamics into account.« less

Morphology-dependent low-frequency Raman scattering in ultrathin spherical, cubic, and cuboid SnO2 nanocrystals

NASA Astrophysics Data System (ADS)

Liu, L. Z.; Wu, X. L.; Li, T. H.; Xiong, S. J.; Chen, H. T.; Chu, Paul K.

2011-12-01

Nanoscale spherical, cubic, and cuboid SnO2 nanocrystals (NCs) are used to investigate morphology-dependent low-frequency Raman scattering. A double-peak structure in which the linewidths and energy separation between two subpeaks decrease with increasing sizes of cuboid NCs is observed and attributed to the surface acoustic phonon modes confined in three dimensional directions and determined by the surface/interface compositions. The decrease in energy separation is due to weaker coupling between the acoustic modes in different vibration directions. Our experimental and theoretical studies clearly disclose the morphology-dependent surface vibrational behavior in self-assembled NCs.

Origin of Vibrational Spectroscopic Response at Ice Surface.

PubMed

Ishiyama, Tatsuya; Takahashi, Hideaki; Morita, Akihiro

2012-10-18

Since the basal plane surface of ice was first observed by sum frequency generation, an extraordinarily intense band for the hydrogen(H)-bonded OH stretching vibration has been a matter of debate. We elucidate the remarkable spectral feature of the ice surface by quantum mechanics/molecular mechanics calculations. The intense H-bonded band is originated mostly from the "bilayer-stitching" modes of a few surface bilayers, through significant intermolecular charge transfer. The mechanism of enhanced signal is sensitive to the order of the tetrahedral ice structure, as the charge transfer is coupled to the vibrational delocalization.

Analyzing the vibrational response of an AFM cantilever in liquid with the consideration of tip mass by comparing the hydrodynamic and contact repulsive force models in higher modes

NASA Astrophysics Data System (ADS)

Korayem, Moharam Habibnejad; Nahavandi, Amir

2017-04-01

This paper investigates the vibration of a tapping-mode Atomic Force Microscope (AFM) cantilever covered with two whole piezoelectric layers in a liquid medium. The authors of this article have already modeled the vibration of a cantilever immersed in liquid over rough surfaces. Five new ideas have been considered for improving the results of the previous work. Mass and damping of a cantilever probe tip have been considered. Since the probe tip of an AFM cantilever has a mass, which can itself affect the natural frequency of vibration, the significance of this mass has been explored. Also, two hydrodynamic force models for analyzing the mass and damping added to a cantilever in liquid medium have been evaluated. In modeling the vibration of a cantilever in liquid, simplifications are made to the theoretical equations used in the modeling, which may make the obtained results different from those in the real case. So, two hydrodynamic force models are introduced and compared with each other. In addition to the already introduced DMT model, the JKR model has been proposed. The forces acting on a probe tip have attractive and repulsive effects. The attractive Van der Waals force can vary depending on the surface smoothness or roughness, and the repulsive contact force, which is independent of the type of surface roughness and usually varies with the hardness or softness of a surface. When the first mode is used in the vibration of an AFM cantilever, the changes of the existing physical parameters in the simulation do not usually produce a significant difference in the response. Thus, three cantilever vibration modes have been investigated. Finally, an analytical approach for obtaining the response of equations is presented which solves the resulting motion equation by the Laplace method and, thus, a time function is obtained for cantilever deflection is determined. Also, using the COMSOL software to model a cantilever in a liquid medium, the computed natural frequencies have been compared.

Effect of Vibration Training on Anaerobic Power and Quardroceps Surface EMG in Long Jumpers

ERIC Educational Resources Information Center

Liu, Bin; Luo, Jiong

2015-01-01

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

Tapered Polymer Fiber Sensors for Reinforced Concrete Beam Vibration Detection.

PubMed

Luo, Dong; Ibrahim, Zainah; Ma, Jianxun; Ismail, Zubaidah; Iseley, David Thomas

2016-12-16

In this study, tapered polymer fiber sensors (TPFSs) have been employed to detect the vibration of a reinforced concrete beam (RC beam). The sensing principle was based on transmission modes theory. The natural frequency of an RC beam was theoretically analyzed. Experiments were carried out with sensors mounted on the surface or embedded in the RC beam. Vibration detection results agreed well with Kistler accelerometers. The experimental results found that both the accelerometer and TPFS detected the natural frequency function of a vibrated RC beam well. The mode shapes of the RC beam were also found by using the TPFSs. The proposed vibration detection method provides a cost-comparable solution for a structural health monitoring (SHM) system in civil engineering.

Tapered Polymer Fiber Sensors for Reinforced Concrete Beam Vibration Detection

PubMed Central

Luo, Dong; Ibrahim, Zainah; Ma, Jianxun; Ismail, Zubaidah; Iseley, David Thomas

2016-01-01

In this study, tapered polymer fiber sensors (TPFSs) have been employed to detect the vibration of a reinforced concrete beam (RC beam). The sensing principle was based on transmission modes theory. The natural frequency of an RC beam was theoretically analyzed. Experiments were carried out with sensors mounted on the surface or embedded in the RC beam. Vibration detection results agreed well with Kistler accelerometers. The experimental results found that both the accelerometer and TPFS detected the natural frequency function of a vibrated RC beam well. The mode shapes of the RC beam were also found by using the TPFSs. The proposed vibration detection method provides a cost-comparable solution for a structural health monitoring (SHM) system in civil engineering. PMID:27999245

An investigation of vibration-induced protein desorption mechanism using a micromachined membrane and PZT plate.

PubMed

Yeh, Po Ying; Le, Yevgeniya; Kizhakkedathu, Jayachandran N; Chiao, Mu

2008-10-01

A micromachined vibrating membrane is used to remove adsorbed proteins on a surface. A lead zirconate titanate (PZT) composite (3 x 1 x 0.5 mm) is attached to a silicon membrane (2,000 x 500 x 3 microm) and vibrates in a flexural plate wave (FPW) mode with wavelength of 4,000/3 microm at a resonant frequency of 308 kHz. The surface charge on the membrane and fluid shear stress contribute in minimizing the protein adsorption on the SiO(2) surface. In vitro characterization shows that 57 +/- 10% of the adsorbed bovine serum albumin (BSA), 47 +/- 13% of the immunoglobulin G (IgG), and 55.3~59.2 +/- 8% of the proteins from blood plasma are effectively removed from the vibrating surface. A simulation study of the vibration-frequency spectrum and vibrating amplitude distribution matches well with the experimental data. Potentially, a microelectromechanical system (MEMS)-based vibrating membrane could be the tool to minimize biofouling of in vivo MEMS devices.

Vibrational Action Spectroscopy of Solids: New Surface-Sensitive Technique

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

Vibrational Action Spectroscopy of Solids: New Surface-Sensitive Technique.

PubMed

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

2017-09-29

Vibrational action spectroscopy employing infrared radiation from a free-electron laser has been successfully used for many years to study the vibrational and structural properties of gas phase aggregates. Despite the high sensitivity of this method no relevant studies have yet been conducted for solid sample surfaces. We have set up an experiment for the application of this method to such targets, using infrared light from the free-electron laser of the Fritz Haber Institute. In this Letter, we present first results of this technique with adsorbed argon and neon atoms as messengers. We were able to detect surface-located vibrations of a thin V_{2}O_{3}(0001) film on Au(111) as well as adsorbate vibrations, demonstrating that this method is highly surface sensitive. We consider that the dominant channel for desorption of the messenger atoms is direct inharmonic vibrational coupling, which is essentially insensitive to subsurface or bulk vibrations. Another channel is thermal desorption due to sample heating by absorption of infrared light. The high surface sensitivity of the nonthermal channel and its insensitivity to subsurface modes makes this technique an ideal tool for the study of surface-located vibrations.

Ab Initio Calculations of Anharmonic Vibrational Spectroscopy for Hydrogen Fluoride (HF)n (n=3,4) and Mixed Hydrogen Fluoride/Water (HF)n(H20)n (n=1,2,4) Clusters

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Gerber, R. Benny; Kwak, Dochan (Technical Monitor)

2001-01-01

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n with n=3,4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n=1,2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field (CC-VSCF) method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the MP2 potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n = 3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n = 1, 2, 4) clusters

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Gerber, R. Benny

2002-01-01

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n, with n = 3, 4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n = 1, 2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the Moller-Plesset (MP2) potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

Electron-Mediated Phonon-Phonon Coupling Drives the Vibrational Relaxation of CO on Cu(100)

NASA Astrophysics Data System (ADS)

Novko, D.; Alducin, M.; Juaristi, J. I.

2018-04-01

We bring forth a consistent theory for the electron-mediated vibrational intermode coupling that clarifies the microscopic mechanism behind the vibrational relaxation of adsorbates on metal surfaces. Our analysis points out the inability of state-of-the-art nonadiabatic theories to quantitatively reproduce the experimental linewidth of the CO internal stretch mode on Cu(100) and it emphasizes the crucial role of the electron-mediated phonon-phonon coupling in this regard. The results demonstrate a strong electron-mediated coupling between the internal stretch and low-energy CO modes, but also a significant role of surface motion. Our nonadiabatic theory is also able to explain the temperature dependence of the internal stretch phonon linewidth, thus far considered a sign of the direct anharmonic coupling.

Vibration studies of a lightweight three-sided membrane suitable for space application

NASA Technical Reports Server (NTRS)

Sewell, J. L.; Miserentino, R.; Pappa, R. S.

1983-01-01

Vibration studies carried out in a vacuum chamber are reported for a three-sided membrane with inwardly curved edges. Uniform tension was transmitted by thin steel cables encased in the edges. Variation of ambient air pressure from atmospheric to near vacuum resulted in increased response frequencies and amplitudes. The first few vibration modes measured in a near vacuum are shown to be predictable by a finite element structural analysis over a range of applied tension loads. The complicated vibration mode behavior observed during tests at various air pressures is studied analytically with a nonstructural effective air-mass approximation. The membrane structure is a candidate for reflective surfaces in space antennas.

Actuating mechanism and design of a cylindrical traveling wave ultrasonic motor using cantilever type composite transducer.

PubMed

Liu, Yingxiang; Chen, Weishan; Liu, Junkao; Shi, Shengjun

2010-04-02

Ultrasonic motors (USM) are based on the concept of driving the rotor by a mechanical vibration excited on the stator via piezoelectric effect. USM exhibit merits such as simple structure, quick response, quiet operation, self-locking when power off, nonelectromagnetic radiation and higher position accuracy. A cylindrical type traveling wave ultrasonic motor using cantilever type composite transducer was proposed in this paper. There are two cantilevers on the outside surface of cylinder, four longitudinal PZT ceramics are set between the cantilevers, and four bending PZT ceramics are set on each outside surface of cantilevers. Two degenerate flexural vibration modes spatially and temporally orthogonal to each other in the cylinder are excited by the composite transducer. In this new design, a single transducer can excite a flexural traveling wave in the cylinder. Thus, elliptical motions are achieved on the teeth. The actuating mechanism of proposed motor was analyzed. The stator was designed with FEM. The two vibration modes of stator were degenerated. Transient analysis was developed to gain the vibration characteristic of stator, and results indicate the motion trajectories of nodes on the teeth are nearly ellipses. The study results verify the feasibility of the proposed design. The wave excited in the cylinder isn't an ideal traveling wave, and the vibration amplitudes are inconsistent. The distortion of traveling wave is generated by the deformation of bending vibration mode of cylinder, which is caused by the coupling effect between the cylinder and transducer. Analysis results also prove that the objective motions of nodes on the teeth are three-dimensional vibrations. But, the vibration in axial direction is minute compared with the vibrations in circumferential and radial direction. The results of this paper can guide the development of this new type of motor.

An SFG study of interfacial amino acids at the hydrophilic SiO2 and hydrophobic deuterated polystyrene surfaces.

PubMed

Holinga, George J; York, Roger L; Onorato, Robert M; Thompson, Christopher M; Webb, Nic E; Yoon, Alfred P; Somorjai, Gabor A

2011-04-27

Sum frequency generation (SFG) vibrational spectroscopy was employed to characterize the interfacial structure of eight individual amino acids--L-phenylalanine, L-leucine, glycine, L-lysine, L-arginine, L-cysteine, L-alanine, and L-proline--in aqueous solution adsorbed at model hydrophilic and hydrophobic surfaces. Specifically, SFG vibrational spectra were obtained for the amino acids at the solid-liquid interface between both hydrophobic d(8)-polystyrene (d(8)-PS) and SiO(2) model surfaces and phosphate buffered saline (PBS) at pH 7.4. At the hydrophobic d(8)-PS surface, seven of the amino acids solutions investigated showed clear and identifiable C-H vibrational modes, with the exception being l-alanine. In the SFG spectra obtained at the hydrophilic SiO(2) surface, no C-H vibrational modes were observed from any of the amino acids studied. However, it was confirmed by quartz crystal microbalance that amino acids do adsorb to the SiO(2) interface, and the amino acid solutions were found to have a detectable and widely varying influence on the magnitude of SFG signal from water at the SiO(2)/PBS interface. This study provides the first known SFG spectra of several individual amino acids in aqueous solution at the solid-liquid interface and under physiological conditions.

Extending the Local Mode Hamiltonian Into the Condensed Phase: Using Vibrational Sum Frequency Generation to Study the Benzene-Air Interface

NASA Astrophysics Data System (ADS)

Johnson, Britta; Sibert, Edwin

2017-06-01

Surfaces and interfaces play an important role in understanding many chemical process; they also contain molecular configurations and vibrations that are unique compared to those seen in the bulk and gas phases. Sum frequency generated (SFG) vibrational spectroscopy provides an incredibly detailed picture of these interfaces. In particular, the CH stretch region of the spectrum contains an extensive degree of information about the molecular vibrations and arrangements at the surface or interface. The presence of a strong bandwidth SFG signal for the benzene/air interface has generated controversy since it was discovered; since benzene is centrosymmetric, no SFG signal is expected. It has been hypothesized that this signal is primarily a result of bulk contributions that results from electric quadrupole transitions. Our work focuses on testing this conclusion by calculating a theoretical VSF spectrum from pure surface contributions using a mixed quantum/classical local mode Hamiltonian. We take as a starting point our local mode CH/OH stretch Hamiltonian, that was previously used to study alkylbenzenes, benzene-(H_2O)_n, and DPOE-water clusters, and extend it to the condensed phase by including shifts in the intensities and frequencies as a function of the environment. This environment is modeled using a SAPT-based force-field that accurately reproduces the quadrupole for the benzene dimer. A series of independent time-dependent trajectories are used to obtain an ensemble of surface configurations and calculate the appropriate correlation functions. These correlations functions allow us to determine the origins of the VSF signal. Our talk will focus on the challenges of extending our local mode Hamiltonian into the condensed phase.

Anharmonic Effects on the Electron-Energy Spectra of Surface Vibrations

NASA Astrophysics Data System (ADS)

Ariyasu, Janice Carol

First, we consider the effect of lateral interactions on double losses and overtones in electron-energy-loss studies of surface vibrations. We develop a theory of two-phonon losses in the dipole-dominated regime of small -angle scattering. Our calculation employs the simple model of an ordered overlayer of molecules adsorbed on a crystal surface. With this model, we can identify two features; one which corresponds to the double loss and another which corresponds the excitation of an overtone. We then study the role of lateral interactions in each. We find that the presence of lateral interactions affects the position of the overtone relative to the double loss, and influences both its width and shape. The implications of these results are discussed, particularly as they relate to estimates of dissociation energies by the Birge-Sponer procedure. Next, we consider the anharmonic damping of adsorbate vibrations, with specific applications to species (S, O, and CO) adsorbed on the Ni(100) and Ni(111) surfaces. Our attention is restricted to adsorbate modes that can decay by two-phonon processes to one substrate phonon and either another substrate mode phonon or to a phonon of a mode that is localized on the adsorbate. The magnitude and temperature variation of the linewidth of adsorbate modes by this mechanism is explored; we find that near room temperature the calculated linewidths vary linearly with temperature. We also simulate the inhomogeneous broadening produced by disorder by considering the eigenfrequencies of infrared -active modes. Finally, we consider the diffuse scattering of electrons from surfaces by long-wavelength, acoustic phonons. The mechanism that we explore is the modulation of the image potential from ripples induced in the surface profile by thermally-excited surface and bulk phonons. We compare our results with earlier studies, and with the scattering produced by the dynamic-dipole moment of the surface atoms.

Vibrational excitation and dissociative attachment of a triatomic molecule: CO/sub 2/ in the collinear approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wong, C.F.; Light, J.C.

1986-02-01

The effective R-matrix model and the R-matrix propagative method applied earlier to elec- tron--diatomic-molecule scattering are extended to treat dissociative attachment of collinear triatomic molecules. To describe the vibrational excitation and dissociative attachment of CO/sub 2/ in the 4-eV region, the nuclear dynamics is solved on a Wall-Porter potential-energy surface. A hybrid approach is developed in which the L/sup 2/ and R-matrix propagation methods are combined to evaluate the global R matrix. Our calculations show that it is easier to excite the symmetric mode vibrations than the asymmetric mode vibrations. Our results also show that the observed structures in themore » energy dependence of the dissociative attachment cross sections are due to the vibrational states of the negative ion (CO/sub 2/ /sup -/) and not to the vibrational states of the CO fragment.« less

Water dissociation on Ni(100), Ni(110), and Ni(111) surfaces: Reaction path approach to mode selectivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seenivasan, H.; Jackson, Bret; Tiwari, Ashwani K.

We performed a comparative study of mode-selectivity of water dissociation on Ni(100), Ni(110), and Ni(111) surfaces at the same level of theory using a fully quantum approach based on the reaction path Hamiltonian. Calculations show that the barrier to water dissociation on the Ni(110) surface is significantly lower compared to its close-packed counterparts. Transition states for this reaction on all three surfaces involve the elongation of one of the O–H bonds. Furthermore, a significant decrease in the symmetric stretching and bending mode frequencies near the transition state is observed in all three cases and in the vibrational adiabatic approximation, excitationmore » of these softened modes results in a significant enhancement in reactivity. Inclusion of non-adiabatic couplings between modes results in the asymmetric stretching mode showing a similar enhancement of reactivity as the symmetric stretching mode. Dissociation probabilities calculated at a surface temperature of 300 K showed higher reactivity at lower collision energies compared to that of the static surface case, underlining the importance of lattice motion in enhancing reactivity. Mode selective behavior is similar on all the surfaces. Molecules with one-quantum of vibrational excitation in the symmetric stretch, at lower energies (up to 0.45 eV), are more reactive on Ni(110) than the Ni(100) and Ni(111) surfaces. But, the dissociation probabilities approach saturation on all the surfaces at higher incident energy values. Ultimately, Ni(110) is found to be highly reactive toward water dissociation among the low-index nickel surfaces owing to a low reaction barrier resulting from the openness and corrugation of the surface. These results show that the mode-selective behavior does not vary with different crystal facets of Ni qualitatively, but there is a significant quantitative effect.« less

Water dissociation on Ni(100), Ni(110), and Ni(111) surfaces: Reaction path approach to mode selectivity

DOE PAGES

Seenivasan, H.; Jackson, Bret; Tiwari, Ashwani K.

2017-02-17

We performed a comparative study of mode-selectivity of water dissociation on Ni(100), Ni(110), and Ni(111) surfaces at the same level of theory using a fully quantum approach based on the reaction path Hamiltonian. Calculations show that the barrier to water dissociation on the Ni(110) surface is significantly lower compared to its close-packed counterparts. Transition states for this reaction on all three surfaces involve the elongation of one of the O–H bonds. Furthermore, a significant decrease in the symmetric stretching and bending mode frequencies near the transition state is observed in all three cases and in the vibrational adiabatic approximation, excitationmore » of these softened modes results in a significant enhancement in reactivity. Inclusion of non-adiabatic couplings between modes results in the asymmetric stretching mode showing a similar enhancement of reactivity as the symmetric stretching mode. Dissociation probabilities calculated at a surface temperature of 300 K showed higher reactivity at lower collision energies compared to that of the static surface case, underlining the importance of lattice motion in enhancing reactivity. Mode selective behavior is similar on all the surfaces. Molecules with one-quantum of vibrational excitation in the symmetric stretch, at lower energies (up to 0.45 eV), are more reactive on Ni(110) than the Ni(100) and Ni(111) surfaces. But, the dissociation probabilities approach saturation on all the surfaces at higher incident energy values. Ultimately, Ni(110) is found to be highly reactive toward water dissociation among the low-index nickel surfaces owing to a low reaction barrier resulting from the openness and corrugation of the surface. These results show that the mode-selective behavior does not vary with different crystal facets of Ni qualitatively, but there is a significant quantitative effect.« less

Surface-Enhanced Impulsive Coherent Vibrational Spectroscopy

PubMed Central

Du, Juan; Harra, Juha; Virkki, Matti; Mäkelä, Jyrki M.; Leng, Yuxin; Kauranen, Martti; Kobayashi, Takayoshi

2016-01-01

Surface-enhanced Raman spectroscopy (SERS) has attracted a lot of attention in molecular sensing because of the remarkable ability of plasmonic metal nanostructures to enhance the weak Raman scattering process. On the other hand, coherent vibrational spectroscopy triggered by impulsive excitation using ultrafast laser pulses provides complete information about the temporal evolution of molecular vibrations, allowing dynamical processes in molecular systems to be followed in “real time”. Here, we combine these two concepts and demonstrate surface-enhanced impulsive vibrational spectroscopy. The vibrational modes of the ground and excited states of poly[2-methoxy-5-(2-ethylhexyloxy)−1,4-phenylenevinylene] (MEH-PPV), spin-coated on a substrate covered with monodisperse silver nanoparticles, are impulsively excited with a sub-10 fs pump pulse and characterized with a delayed broad-band probe pulse. The maximum enhancement in the spectrally and temporally resolved vibrational signatures averaged over the whole sample is about 4.6, while the real-time information about the instantaneous vibrational amplitude together with the initial vibrational phase is preserved. The phase is essential to determine the vibrational contributions from the ground and excited states. PMID:27812020

Metamaterial absorber for molecular detection and identification (Conference Presentation)

NASA Astrophysics Data System (ADS)

Tanaka, Takuo

2017-03-01

Metamaterial absorber was used for a background-suppressed surface-enhanced molecular detection technique. By utilizing the resonant coupling between plasmonic modes of a metamaterial absorber and infrared (IR) vibrational modes of a self-assembled monolayer (SAM), attomole level molecular sensitivity was experimentally demonstrated. IR absorption spectroscopy of molecular vibrations is of importance in chemical, material, medical science and so on, since it provides essential information of the molecular structure, composition, and orientation. In the vibrational spectroscopic techniques, in addition to the weak signals from the molecules, strong background degrades the signal-to-noise ratio, and suppression of the background is crucial for the further improvement of the sensitivity. Here, we demonstrate low-background resonant Surface enhanced IR absorption (SEIRA) by using the metamaterial IR absorber that offers significant background suppression as well as plasmonic enhancement. By using mask-less laser lithography technique, metamaterial absorber which consisted of 1D array of Au micro-ribbons on a thick Au film separated by a transparent gap layer made of MgF2 was fabricated. This metamaterial structure was designed to exhibit an anomalous IR absorption at 3000 cm-1, which spectrally overlapped with C-H stretching vibrational modes. 16-Mercaptohexadecanoic acid (16-MHDA) was used as a test molecule, which formed a 2-nm thick SAM with their thiol head-group chemisorbed on the Au surface. In the FTIR measurements, the symmetric and asymmetric C-H stretching modes were clearly observed as reflection peaks within a broad plasmonic absorption of the metamaterial, and 1.8 attomole molecular sensitivity was experimentally demonstrated.

Hypersonic vibrations of Ag@SiO2 (cubic core)-shell nanospheres.

PubMed

Sun, Jing Ya; Wang, Zhi Kui; Lim, Hock Siah; Ng, Ser Choon; Kuok, Meng Hau; Tran, Toan Trong; Lu, Xianmao

2010-12-28

The intriguing optical and catalytic properties of metal-silica core-shell nanoparticles, inherited from their plasmonic metallic cores together with the rich surface chemistry and increased stability offered by their silica shells, have enabled a wide variety of applications. In this work, we investigate the confined vibrational modes of a series of monodisperse Ag@SiO(2) (cubic core)-shell nanospheres synthesized using a modified Stöber sol-gel method. The particle-size dependence of their mode frequencies has been mapped by Brillouin light scattering, a powerful tool for probing hypersonic vibrations. Unlike the larger particles, the observed spheroidal-like mode frequencies of the smaller ones do not scale with inverse diameter. Interestingly, the onset of the deviation from this linearity occurs at a smaller particle size for higher-energy modes than for lower-energy ones. Finite element simulations show that the mode displacement profiles of the Ag@SiO(2) core-shells closely resemble those of a homogeneous SiO(2) sphere. Simulations have also been performed to ascertain the effects that the core shape and the relative hardness of the core and shell materials have on the vibrations of the core-shell as a whole. As the vibrational modes of a particle have a bearing on its thermal and mechanical properties, the findings would be of value in designing core-shell nanostructures with customized thermal and mechanical characteristics.

Detecting the magnetic response of iron oxide capped organosilane nanostructures using magnetic sample modulation and atomic force microscopy.

PubMed

Li, Jie-Ren; Lewandowski, Brian R; Xu, Song; Garno, Jayne C

2009-06-15

A new imaging strategy using atomic force microscopy (AFM) is demonstrated for mapping magnetic domains at size regimes below 100 nm. The AFM-based imaging mode is referred to as magnetic sample modulation (MSM), since the flux of an AC-generated electromagnetic field is used to induce physical movement of magnetic nanomaterials on surfaces during imaging. The AFM is operated in contact mode using a soft, nonmagnetic tip to detect the physical motion of the sample. By slowly scanning an AFM probe across a vibrating area of the sample, the frequency and amplitude of vibration induced by the magnetic field is tracked by changes in tip deflection. Thus, the AFM tip serves as a force and motion sensor for mapping the vibrational response of magnetic nanomaterials. Essentially, MSM is a hybrid of contact mode AFM combined with selective modulation of magnetic domains. The positional feedback loop for MSM imaging is the same as that used for force modulation and contact mode AFM; however, the vibration of the sample is analyzed using channels of a lock-in amplifier. The investigations are facilitated by nanofabrication methods combining particle lithography with organic vapor deposition and electroless deposition of iron oxide, to prepare designed test platforms of magnetic materials at nanometer length scales. Custom test platforms furnished suitable surfaces for MSM characterizations at the level of individual metal nanostructures.

Intrinsic chirality and prochirality at Air/R-(+)- and S-(-)-limonene interfaces: spectral signatures with interference chiral sum-frequency generation vibrational spectroscopy.

PubMed

Fu, Li; Zhang, Yun; Wei, Zhe-Hao; Wang, Hong-Fei

2014-09-01

We report in this work detailed measurements of the chiral and achiral sum-frequency vibrational spectra in the C-H stretching vibration region (2800-3050 cm(-1)) of the air/liquid interfaces of R-(+)-limonene and S-(-)-limonene, using the recently developed high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS). The achiral SFG spectra of R-limonene and S-limonene, as well as the RS racemic mixture (50/50 equal amount mixture), show that the corresponding molecular groups of the R and S enantiomers are with the same interfacial orientations. The interference chiral SFG spectra of the limonene enantiomers exhibit a spectral signature from the chiral response of the Cα-H stretching mode, and a spectral signature from the prochiral response of the CH(2) asymmetric stretching mode, respectively. The chiral spectral feature of the Cα-H stretching mode changes sign from R-(+)-limonene to S-(-)-limonene surfaces, and disappears for the RS racemic mixture surface. While the prochiral spectral feature of the CH(2) asymmetric stretching mode is the same for R-(+)-limonene and S-(-)-limonene surfaces, and also surprisingly remains the same for the RS racemic mixture surface. Therefore, the structures of the R-(+)-limonene and the S-(-)-limonene at the liquid interfaces are nevertheless not mirror images to each other, even though the corresponding groups have the same tilt angle from the interfacial normal, i.e., the R-(+)-limonene and the S-(-)-limonene at the surface are diastereomeric instead of enantiomeric. These results provide detailed information in understanding the structure and chirality of molecular interfaces and demonstrate the sensitivity and potential of SFG-VS as a unique spectroscopic tool for chirality characterization and chiral recognition at the molecular interface. © 2014 Wiley Periodicals, Inc.

The vibrationally adiabatic torsional potential energy surface of trans-stilbene

NASA Astrophysics Data System (ADS)

Chowdary, Praveen D.; Martinez, Todd J.; Gruebele, Martin

2007-05-01

The effect of vibrational Zero Point Energy (ZPE) on the torsional barriers of trans-stilbene is studied in the adiabatic approximation. The two torsional modes corresponding to phenyl rotation are explicitly separated, and the remaining modes are treated as normal coordinates. ZPE reduces the adiabatic barrier along the in-phase torsion from 198 to 13 cm -1. A one-dimensional adiabatic potential for the anti-phase torsion, including the ZPE of the in-phase torsion, reduces the adiabatic barrier from 260 to 58 cm -1. Comparison with recent electronic structure benchmark calculations suggests that vibrational corrections play a significant role in trans-stilbene's experimentally observed planar structure.

A Novel Well Drill Assisted with High-Frequency Vibration Using the Bending Mode

PubMed Central

Qi, Xinda; Chen, Weishan; Tang, Xintian; Shi, Shengjun

2018-01-01

It is important for companies to increase the efficiency of drilling as well as prolong the lifetime of the drilling tool. Since some previous investigations indicated that a superposition of well drilling with an additional vibration increases the drilling efficiency, this paper introduces a novel well drill which is assisted with additional vibrations by means of piezoelectric sandwich bending vibration transducer. The proposed drill uses bending vibrations in two different directions to from an elliptical trajectory movement, which can help the drill to break the surface of hard material more efficiently and clean away the lithic fragments more easily. The proposed well drill with bending vibration transducer is designed to have a resonance frequency of the first bending vibration mode of about 1779 Hz. The motion equation of the particle on the edge of the drill bit is developed and analyzed. The vibration trajectory of the particle on the edge of the drill bit is calculated by using finite element method. A prototype of the proposed drill using bending vibrations is fabricated and tested to verify the aim of drilling efficiency increase. The feed speed of the vibration assisted drilling is tested to be about 0.296 mm/s when the excitation voltage of the transducer is 300 V, while this speed decreases to about 0.195 mm/s when no vibration is added. This comparison shows that the feed speed of the vibration assisted drilling is about 52% higher than that of the normal drilling, which means the proposed drill has a better efficiency and it is important to consider vibration superimposition in well drilling. In addition, the surface of the drill hole gained by the vibration assisted drilling is smoother than that of the normal drilling, which makes the clearance easier. PMID:29641481

Comparison of modal analysis results of laser vibrometry and nearfield acoustical holography measurements of an aluminum plate

NASA Astrophysics Data System (ADS)

Potter, Jennifer L.

2011-12-01

Noise and vibration has long been sought to be reduced in major industries: automotive, aerospace and marine to name a few. Products must be tested and pass certain levels of federally regulated standards before entering the market. Vibration measurements are commonly acquired using accelerometers; however limitations of this method create a need for alternative solutions. Two methods for non-contact vibration measurements are compared: Laser Vibrometry, which directly measures the surface velocity of the aluminum plate, and Nearfield Acoustic Holography (NAH), which measures sound pressure in the nearfield, and using Green's Functions, reconstructs the surface velocity at the plate. The surface velocity from each method is then used in modal analysis to determine the comparability of frequency, damping and mode shapes. Frequency and mode shapes are also compared to an FEA model. Laser Vibrometry is a proven, direct method for determining surface velocity and subsequently calculating modal analysis results. NAH is an effective method in locating noise sources, especially those that are not well separated spatially. Little work has been done in incorporating NAH into modal analysis.

Sum frequency generation spectroscopy study of hydrogenated stepped Si(111) surfaces made by molecular hydrogen exposure

NASA Astrophysics Data System (ADS)

Hien, K. T. T.; Sattar, M. A.; Miyauchi, Y.; Mizutani, G.; Rutt, H. N.

2017-09-01

Hydrogen adsorption on stepped Si(111) surfaces 9.5° miscut in the [ 1 ̅ 1 ̅ 2 ] direction has been investigated in situ in a UHV chamber with a base pressure of 10-8 Pa. The H-Si(111)1×1 surface was prepared by exposing the wafer to ultra-pure hydrogen gas at a pressure of 470 Pa. Termination of hydrogen on terraces and steps was observed by sum frequency generation (SFG) with several polarization combinations such as ppp, ssp, pps, spp, psp, sps, pss and sss. Here the 1st, 2nd and 3rd symbols indicate SFG, visible and IR polarizations, respectively. ppp and ssp-SFG clearly showed only two modes: the Si-H stretching vibration terrace mode at 2082 cm-1 (A) and the vertical step dihydride vibration mode at 2094 cm-1 (C1). Interesting points are the appearance of the C1 mode in contrast to the previous SFG spectrum of the H-Si(111)1×1 surface with the same miscut surface angle prepared by wet chemical etching. We suggest that the formation of step dihydride and its orientation on the Si(111) stepped surfaces depend strongly on the preparation method.

IR absorption and surface-enhanced Raman spectra of the isoquinoline alkaloid berberine

NASA Astrophysics Data System (ADS)

Strekal', N. D.; Motevich, I. G.; Nowicky, J. W.; Maskevich, S. A.

2007-01-01

We present the IR absorption and surface-enhanced Raman scattering (SERS) spectra of the isoquinoline alkaloid berberine adsorbed on a silver hydrosol and on the surface of a silver electrode for different potentials. Based on quantum chemical calculations, for the first time we have assigned the vibrations in the berberine molecule according to vibrational mode. The effect of the potential of the silver electrode on the geometry of sorption of the molecule on the surface is considered, assuming a short-range mechanism for enhancement of Raman scattering.

Frequency identification of vibration signals using video camera image data.

PubMed

Jeng, Yih-Nen; Wu, Chia-Hung

2012-10-16

This study showed that an image data acquisition system connecting a high-speed camera or webcam to a notebook or personal computer (PC) can precisely capture most dominant modes of vibration signal, but may involve the non-physical modes induced by the insufficient frame rates. Using a simple model, frequencies of these modes are properly predicted and excluded. Two experimental designs, which involve using an LED light source and a vibration exciter, are proposed to demonstrate the performance. First, the original gray-level resolution of a video camera from, for instance, 0 to 256 levels, was enhanced by summing gray-level data of all pixels in a small region around the point of interest. The image signal was further enhanced by attaching a white paper sheet marked with a black line on the surface of the vibration system in operation to increase the gray-level resolution. Experimental results showed that the Prosilica CV640C CMOS high-speed camera has the critical frequency of inducing the false mode at 60 Hz, whereas that of the webcam is 7.8 Hz. Several factors were proven to have the effect of partially suppressing the non-physical modes, but they cannot eliminate them completely. Two examples, the prominent vibration modes of which are less than the associated critical frequencies, are examined to demonstrate the performances of the proposed systems. In general, the experimental data show that the non-contact type image data acquisition systems are potential tools for collecting the low-frequency vibration signal of a system.

Frequency Identification of Vibration Signals Using Video Camera Image Data

PubMed Central

Jeng, Yih-Nen; Wu, Chia-Hung

2012-01-01

This study showed that an image data acquisition system connecting a high-speed camera or webcam to a notebook or personal computer (PC) can precisely capture most dominant modes of vibration signal, but may involve the non-physical modes induced by the insufficient frame rates. Using a simple model, frequencies of these modes are properly predicted and excluded. Two experimental designs, which involve using an LED light source and a vibration exciter, are proposed to demonstrate the performance. First, the original gray-level resolution of a video camera from, for instance, 0 to 256 levels, was enhanced by summing gray-level data of all pixels in a small region around the point of interest. The image signal was further enhanced by attaching a white paper sheet marked with a black line on the surface of the vibration system in operation to increase the gray-level resolution. Experimental results showed that the Prosilica CV640C CMOS high-speed camera has the critical frequency of inducing the false mode at 60 Hz, whereas that of the webcam is 7.8 Hz. Several factors were proven to have the effect of partially suppressing the non-physical modes, but they cannot eliminate them completely. Two examples, the prominent vibration modes of which are less than the associated critical frequencies, are examined to demonstrate the performances of the proposed systems. In general, the experimental data show that the non-contact type image data acquisition systems are potential tools for collecting the low-frequency vibration signal of a system. PMID:23202026

The dissociative chemisorption of water on Ni(111): Mode- and bond-selective chemistry on metal surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farjamnia, Azar; Jackson, Bret, E-mail: jackson@chem.umass.edu

A fully quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore the dissociative chemisorption of H{sub 2}O, HOD, and D{sub 2}O on Ni(111). For this late barrier system, excitation of both the bending and stretching modes significantly enhances dissociative sticking. The vibrational efficacies vary somewhat from mode-to-mode but are all relatively close to one, in contrast to methane dissociation, where the behavior is less statistical. Similar to methane dissociation, the motion of lattice atoms near the dissociating molecule can significantly modify the height of the barrier to dissociation, leading to a strong variation in dissociativemore » sticking with substrate temperature. Given a rescaling of the barrier height, our results are in reasonable agreement with measurements of the dissociative sticking of D{sub 2}O on Ni(111), for both laser-excited molecules with one or two quanta of excitation in the antisymmetric stretch and in the absence of laser excitation. Even without laser excitation, the beam contains vibrationally excited molecules populated at the experimental source temperature, and these make significant contributions to the sticking probability. At high collision energies, above the adiabatic barrier heights, our results correlate with these barrier heights and mode softening effects. At lower energies, dissociative sticking occurs primarily via vibrationally nonadiabatic pathways. We find a preference for O–H over O–D bond cleavage for ground state HOD molecules at all but the highest collision energies, and excitation of the O–H stretch gives close to 100% O–H selectivity at lower energies. Excitation of the O–D stretch gives a lower O–D cleavage selectivity, as the interaction with the surface leads to energy transfer from the O–D stretch into the O–H bond, when mode softening makes these vibrations nearly degenerate.« less

Retraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Zhiheng; Feldman, Leonard C; Tolk, Norman H.

IN OUR 2006 REPORT, DESORPTION OF H FROM SI(111) BY RESONANT EXCITATION OF THE Si-H vibrational stretch mode (1), we reported resonant photodesorption of hydrogen from a Si(111) surface using tunable infrared radiation that corresponded to the Si-H vibrational stretch mode. Our recent attempts to reproduce these experiments have been unsuccessful, and the free electron laser facility at Vanderbilt, a unique light source for this experiment, has shut down, prohibiting further research. Because our conclusions are now in question, we retract the Report.

Theoretical modeling and experimental validation of a torsional piezoelectric vibration energy harvesting system

NASA Astrophysics Data System (ADS)

Qian, Feng; Zhou, Wanlu; Kaluvan, Suresh; Zhang, Haifeng; Zuo, Lei

2018-04-01

Vibration energy harvesting has been extensively studied in recent years to explore a continuous power source for sensor networks and low-power electronics. Torsional vibration widely exists in mechanical engineering; however, it has not yet been well exploited for energy harvesting. This paper presents a theoretical model and an experimental validation of a torsional vibration energy harvesting system comprised of a shaft and a shear mode piezoelectric transducer. The piezoelectric transducer position on the surface of the shaft is parameterized by two variables that are optimized to obtain the maximum power output. The piezoelectric transducer can work in d 15 mode (pure shear mode), coupled mode of d 31 and d 33, and coupled mode of d 33, d 31 and d 15, respectively, when attached at different angles. Approximate expressions of voltage and power are derived from the theoretical model, which gave predictions in good agreement with analytical solutions. Physical interpretations on the implicit relationship between the power output and the position parameters of the piezoelectric transducer is given based on the derived approximate expression. The optimal position and angle of the piezoelectric transducer is determined, in which case, the transducer works in the coupled mode of d 15, d 31 and d 33.

Plucking a hydrogen bond: A near infrared study of all four intermolecular modes in (DF)2

NASA Astrophysics Data System (ADS)

Davis, Scott; Anderson, David T.; Nesbitt, David J.

1996-10-01

The near ir combination band spectra of supersonically cooled (DF)2 in the 2900 to 3300 cm-1 region have been recorded with a high resolution slit jet spectrometer. Twelve vibration-rotation-tunneling (VRT) bands are observed, representing each of the four intermolecular modes (van der Waals stretch ν4, geared bend ν5, out-of-plane torsion ν6, and antigeared bend ν3) built as combination bands on either the ν1 (free) or ν2 (bound) DF stretches. Analysis of the rotationally resolved spectra provide spectroscopic constants, intermolecular frequencies, tunneling splittings, and predissociation rates as a function of both intra- and intermolecular excitation. The intermolecular frequencies demonstrate a small but systematic dependence on intramolecular mode, which is exploited to yield frequency predictions relevant to far-ir studies, as well as facilitate direct comparison with full 6-D quantum calculations on trial potential surfaces. The tunneling splittings demonstrate a much stronger dependence upon intermolecular mode, increasing by as much as an order of magnitude for geared bend excitation. Conversely, high resolution line shape analysis reveals that vibrational predissociation broadening is only modestly affected by intermolecular excitation, and instead exhibits mode specific behavior controlled predominantly by intramolecular excitation. Detailed H/D isotopic vibrational shifts are obtained by comparison with previous combination band studies of all four intermolecular modes in (HF)2. In contrast to the strong state mixing previously observed for (HF)2, the van der Waals stretch and geared bend degrees of freedom are largely decoupled in (DF)2, due to isotopically ``detuning'' of resonances between bend-stretch intermolecular vibrations. Four-dimensional quantum calculations of the (HF)2 and (DF)2 eigenfunctions indicate that the isotopic dependence of this bend-stretch resonance behavior is incorrectly predicted by current hydrogen bond potential surfaces.

Effect of thermal treatment on Zn nanodisks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acuña-Avila, Pedro E., E-mail: pacunaa004@alumno.uaemex.mx; López, Roberto; Vigueras-Santiago, Enrique

2015-06-15

Metallic Zn nanodisks with hexagonal morphology were obtained onto glass substrate under vacuum thermal evaporation. A thermal characterization of Zn nanodiks showed a lower oxidation temperature than source powder Zn. Different thermal treatment on Zn nanodisks played an important role on the morphology, crystal size and surface vibrational modes of ZnO. The growth of ZnO nanoneedles started at the edge of metallic zinc hexagonal structures according with SEM images, the higher temperature the longer needles were grown. XRD diffractogram confirmed the wurtzite structure of ZnO with metallic nuclei. A wide band between 530 and 580 cm{sup −1} of Raman scatteringmore » corresponded at surface vibrational modes not observed at higher temperature.« less

Actuating Mechanism and Design of a Cylindrical Traveling Wave Ultrasonic Motor Using Cantilever Type Composite Transducer

PubMed Central

Liu, Yingxiang; Chen, Weishan; Liu, Junkao; Shi, Shengjun

2010-01-01

Background Ultrasonic motors (USM) are based on the concept of driving the rotor by a mechanical vibration excited on the stator via piezoelectric effect. USM exhibit merits such as simple structure, quick response, quiet operation, self-locking when power off, nonelectromagnetic radiation and higher position accuracy. Principal Findings A cylindrical type traveling wave ultrasonic motor using cantilever type composite transducer was proposed in this paper. There are two cantilevers on the outside surface of cylinder, four longitudinal PZT ceramics are set between the cantilevers, and four bending PZT ceramics are set on each outside surface of cantilevers. Two degenerate flexural vibration modes spatially and temporally orthogonal to each other in the cylinder are excited by the composite transducer. In this new design, a single transducer can excite a flexural traveling wave in the cylinder. Thus, elliptical motions are achieved on the teeth. The actuating mechanism of proposed motor was analyzed. The stator was designed with FEM. The two vibration modes of stator were degenerated. Transient analysis was developed to gain the vibration characteristic of stator, and results indicate the motion trajectories of nodes on the teeth are nearly ellipses. Conclusions The study results verify the feasibility of the proposed design. The wave excited in the cylinder isn't an ideal traveling wave, and the vibration amplitudes are inconsistent. The distortion of traveling wave is generated by the deformation of bending vibration mode of cylinder, which is caused by the coupling effect between the cylinder and transducer. Analysis results also prove that the objective motions of nodes on the teeth are three-dimensional vibrations. But, the vibration in axial direction is minute compared with the vibrations in circumferential and radial direction. The results of this paper can guide the development of this new type of motor. PMID:20368809

The origins of intra- and inter-molecular vibrational couplings: A case study of H{sub 2}O-Ar on full and reduced-dimensional potential energy surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long

2016-01-07

The origin and strength of intra- and inter-molecular vibrational coupling is difficult to probe by direct experimental observations. However, explicitly including or not including some specific intramolecular vibrational modes to study intermolecular interaction provides a precise theoretical way to examine the effects of anharmonic coupling between modes. In this work, a full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H{sub 2}O–Ar, which explicitly incorporates interdependence on the intramolecular (Q{sub 1},  Q{sub 2},  Q{sub 3}) normal-mode coordinates of the H{sub 2}O monomer, has been calculated. In addition, four analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averagedmore » interaction energies for the (v{sub 1},  v{sub 2},  v{sub 3}) =  (0,  0,  0), (0,  0,  1), (1,  0,  0), (0,  1,  0) states of H{sub 2}O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 442 points has root-mean-square (rms) deviation smaller than 0.15 cm{sup −1}, and required only 58 parameters. With the 3D PESs of H{sub 2}O–Ar dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. This showed that the resulting vibrationally averaged PESs provide good representations of the experimental infrared data, with rms discrepancies smaller than 0.02 cm{sup −1} for all three rotational branches of the asymmetric stretch fundamental transitions. The infrared band origin shifts associated with three fundamental bands of H{sub 2}O in H{sub 2}O–Ar complex are predicted for the first time and are found to be in good agreement with the (extrapolated) experimental values. Upon introduction of additional intramolecular degrees of freedom into the intermolecular potential energy surface, there is clear spectroscopic evidence of intra- and intermolecular vibrational couplings.« less

Active Vibration Control of a Railway Vehicle Carbody Using Piezoelectric Elements

NASA Astrophysics Data System (ADS)

Molatefi, Habibollah; Ayoubi, Pejman; Mozafari, Hozhabr

2017-07-01

In recent years and according to modern transportation development, rail vehicles are manufactured lighter to achieve higher speed and lower transportation costs. On the other hand, weight reduction of rail vehicles leads to increase the structural vibration. In this study, Active Vibration Control of a rail vehicle using piezoelectric elements is investigated. The optimal control employed as the control approach regard to the first two modes of vibration. A simplified Car body structure is modeled in Matlab using the finite element theory by considering six DOF beam element and then the Eigen functions and mode shapes are derived. The surface roughness of different classes of rail tracks have been obtained using random vibration theory and applied to the secondary suspension as the excitation of the structure; Then piezoelectric mounted where the greatest moments were captured. The effectiveness of Piezoelectric in structural vibrations attenuation of car body is demonstrated through the state space equations and its effect on modal coefficient.

Response of a store with tunable natural frequencies in compressible cavity flow

DOE PAGES

Wagner, Justin L.; Casper, Katya M.; Beresh, Steven J.; ...

2016-05-20

Fluid–structure interactions that occur during aircraft internal store carriage were experimentally explored at Mach 0.58–1.47 using a generic, aerodynamic store installed in a rectangular cavity having a length-to-depth ratio of seven. The store vibrated in response to the cavity flow at its natural structural frequencies, and it exhibited a directionally dependent response to cavity resonance frequencies. Cavity tones excited the store in the streamwise and wall-normal directions consistently, whereas the spanwise response to cavity tones was much more limited. Increased surface area associated with tail fins raised vibration levels. The store had interchangeable components to vary its natural frequencies bymore » about 10–300 Hz. By tuning natural frequencies, mode-matched cases were explored where a prominent cavity tone frequency matched a structural natural frequency of the store. Mode matching in the streamwise and wall-normal directions produced substantial increases in peak store vibrations, though the response of the store remained linear with dynamic pressure. Near mode-matched frequencies, changes in cavity tone frequencies of only 1% altered store peak vibrations by as much as a factor of two. In conclusion, mode matching in the spanwise direction did little to increase vibrations.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Hongwei; Yang, Minghui; Guo, Hua

Vibrational excitations of reactants sometimes promote reactions more effectively than the same amount of translational energy. Such mode specificity provides insights into the transition-state modulation of reactivity and might be used to control chemical reactions. We report here a state-ofthe- art full-dimensional quantum dynamical study of the hydrogen abstraction reaction H + NH 3 → H 2 + NH 2 on an accurate ab initio based global potential energy surface. This reaction serves as an ideal candidate to study the relative efficacies of symmetric and degenerate antisymmetric stretching modes. Strong mode specificity, particularly for the NH 3 stretching modes, ismore » demonstrated. In conclusion, it is further shown that nearly identical efficacies of the symmetric and antisymmetric stretching modes of NH 3 in promoting the reaction can be understood in terms of local-mode stretching vibrations of the reactant molecule.« less

A new surface fractal dimension for displacement mode shape-based damage identification of plate-type structures

NASA Astrophysics Data System (ADS)

Shi, Binkai; Qiao, Pizhong

2018-03-01

Vibration-based nondestructive testing is an area of growing interest and worthy of exploring new and innovative approaches. The displacement mode shape is often chosen to identify damage due to its local detailed characteristic and less sensitivity to surrounding noise. Requirement for baseline mode shape in most vibration-based damage identification limits application of such a strategy. In this study, a new surface fractal dimension called edge perimeter dimension (EPD) is formulated, from which an EPD-based window dimension locus (EPD-WDL) algorithm for irregularity or damage identification of plate-type structures is established. An analytical notch-type damage model of simply-supported plates is proposed to evaluate notch effect on plate vibration performance; while a sub-domain of notch cases with less effect is selected to investigate robustness of the proposed damage identification algorithm. Then, fundamental aspects of EPD-WDL algorithm in term of notch localization, notch quantification, and noise immunity are assessed. A mathematical solution called isomorphism is implemented to remove false peaks caused by inflexions of mode shapes when applying the EPD-WDL algorithm to higher mode shapes. The effectiveness and practicability of the EPD-WDL algorithm are demonstrated by an experimental procedure on damage identification of an artificially-induced notched aluminum cantilever plate using a measurement system of piezoelectric lead-zirconate (PZT) actuator and scanning laser Doppler vibrometer (SLDV). As demonstrated in both the analytical and experimental evaluations, the new surface fractal dimension technique developed is capable of effectively identifying damage in plate-type structures.

Effect of sonic vibration of an ultrasonic toothbrush on the removal of Streptococcus mutans biofilm from enamel surface.

PubMed

Hashizume, Lina Naomi; Dariva, Alessandra

2015-12-01

To evaluate in vitro the effect of sonic vibration of an ultrasonic toothbrush in the removal of Streptococcus mutans (S. mutans) biofilm from human enamel. S. mutans dental biofilm was formed in vitro on human enamel blocks coated by salivary pellicle. The blocks were incubated with a suspension of S. mutans at 37°C for 24 or 72 hours. The blocks were divided to one of three conditions according to the different toothbrush action modes: ultrasound plus sonic vibration (U+SV), ultrasound-only (U) and no ultrasound and no sonic vibration (control). Samples were exposed to each mode for 3 minutes with the toothbrush bristles placed 5 mm away from the enamel block surface. The samples were observed by scanning electron microscopy (SEM) and quantification of S. mutans was performed. U+SV showed lower bacterial counts compared to U and control on the 72 hour-biofilm (P < 0.05). The SEM analysis revealed that U+SV and U disrupted the S. mutans chains in the 24- and 72-hour biofilm.

Mode-specific multi-channel dynamics of the F- + CHD2Cl reaction on a global ab initio potential energy surface

NASA Astrophysics Data System (ADS)

Szabó, István; Czakó, Gábor

2016-10-01

We report a detailed quasiclassical trajectory study for the dynamics of the ground-state and CH/CD stretching-excited F- + CHD2Cl(vCH/CD = 0, 1) → Cl- + CHD2F, HF + CD2Cl-, and DF + CHDCl- SN2, proton-, and deuteron-abstraction reactions using a full-dimensional global ab initio analytical potential energy surface. The simulations show that (a) CHD2Cl(vCH/CD = 1), especially for vCH = 1, maintains its mode-specific excited character prior to interaction, (b) the SN2 reaction is vibrationally mode-specific, (c) double inversion can occur and is enhanced upon CH/CD stretching excitations, (d) in the abstraction reactions the HF channel is preferred and the vCH/CD = 1 excitations significantly promote the HF/DF channels, (e) back-side rebound, back-side stripping, and front-side stripping are the dominant direct abstraction mechanisms based on correlated scattering- and attack-angle distributions, (f) the exact classical vibrational energy-based Gaussian binning (1GB) provides realistic mode-specific polyatomic product state distributions, (g) in the abstraction reactions CH and CD stretchings are not pure spectator modes and mainly ground-state products are produced, thus most of the initial energy transfers into product translation, and (h) the HF and DF product molecules are rotationally cold without any significant dependence on the reactant's and HF/DF vibrational states.

Communication: Equivalence between symmetric and antisymmetric stretching modes of NH 3 in promoting H + NH 3 → H 2 + NH 2 reaction

DOE PAGES

Song, Hongwei; Yang, Minghui; Guo, Hua

2016-10-07

Vibrational excitations of reactants sometimes promote reactions more effectively than the same amount of translational energy. Such mode specificity provides insights into the transition-state modulation of reactivity and might be used to control chemical reactions. We report here a state-ofthe- art full-dimensional quantum dynamical study of the hydrogen abstraction reaction H + NH 3 → H 2 + NH 2 on an accurate ab initio based global potential energy surface. This reaction serves as an ideal candidate to study the relative efficacies of symmetric and degenerate antisymmetric stretching modes. Strong mode specificity, particularly for the NH 3 stretching modes, ismore » demonstrated. In conclusion, it is further shown that nearly identical efficacies of the symmetric and antisymmetric stretching modes of NH 3 in promoting the reaction can be understood in terms of local-mode stretching vibrations of the reactant molecule.« less

Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction

NASA Astrophysics Data System (ADS)

Song, Hongwei; Yang, Minghui; Guo, Hua

2016-10-01

Vibrational excitations of reactants sometimes promote reactions more effectively than the same amount of translational energy. Such mode specificity provides insights into the transition-state modulation of reactivity and might be used to control chemical reactions. We report here a state-of-the-art full-dimensional quantum dynamical study of the hydrogen abstraction reaction H + NH3 → H2 + NH2 on an accurate ab initio based global potential energy surface. This reaction serves as an ideal candidate to study the relative efficacies of symmetric and degenerate antisymmetric stretching modes. Strong mode specificity, particularly for the NH3 stretching modes, is demonstrated. It is further shown that nearly identical efficacies of the symmetric and antisymmetric stretching modes of NH3 in promoting the reaction can be understood in terms of local-mode stretching vibrations of the reactant molecule.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, S.; Sorescu, D.C.; Yates, J.T., Jr.

The adsorption and vibrational properties of chemisorbed HCN on Lewis acid sites, Lewis base sites, and Brønsted Al-OH acid sites on a partially hydroxylated [gamma]-Al2O3 surface have been obtained by a combination of FTIR and density functional theory studies. The vibrational modes from the molecular and dissociative adsorption of HCN were assigned by using deuterium and 13C-labeled D13CN molecules at 170 K. In addition, [eta]2(C, N)-HCN bonding is also found from the [nu](CdN) vibrational spectra. Good correlation of the calculated vibrational frequencies for the adsorbed species with experimental data is found. The effect of triethylenediamine (TEDA) (also called 1, 4-diazabicyclomore » [2.2.2]octane, DABCO) on the adsorption of hydrogen cyanide (HCN) on the high area [gamma]-Al2O3 surface has been investigated using transmission FTIR spectroscopy. During HCN adsorption on TEDA-functionalized surfaces, there is no spectral change or emerging feature in either the TEDA or HCN spectral regions, indicating that no direct interaction occurs between these two molecules. Instead, we found that TEDA competes with HCN for the active sites on [gamma]-Al2O3. The observed [nu](C [identical with] N) mode on a TEDA-precovered surface is due to the HCN adsorption on Lewis base sites (Al-O-Al) which are less affected by TEDA preadsorption.« less

Capillary bridge stability and dynamics: Active electrostatic stress control and acoustic radiation pressure

NASA Astrophysics Data System (ADS)

Wei, Wei

2005-11-01

In low gravity, the stability of liquid bridges and other systems having free surfaces is affected by the ambient vibration of the spacecraft. Such vibrations are expected to excite capillary modes. The lowest unstable mode of cylindrical liquid bridges, the (2,0) mode, is particularly sensitive to the vibration when the ratio of the bridge length to the diameter approaches pi. In this work, a Plateau tank has been used to simulate the weightless condition. An optical system has been used to detect the (2,0) mode oscillation amplitude and generate an error signal which is determined by the oscillation amplitude. This error signal is used by the feedback system to produce proper voltages on the electrodes which are concentric with the electrically conducting, grounded bridge. A mode-coupled electrostatic stress is thus generated on the surface of the bridge. The feedback system is designed such that the modal force applied by the Maxwell stress can be proportional to the modal amplitude or modal velocity, which is the derivative of the modal amplitude. Experiments done in the Plateau tank demonstrate that the damping of the capillary oscillation can be enhanced by using the electrostatic stress in proportion to the modal velocity. On the other hand, using the electrostatic stress in proportion to the modal amplitude can raise the natural frequency of the bridge oscillation. If a spacecraft vibration frequency is close to a capillary mode frequency, the amplitude gain can be used to shift the mode frequency away from that of the spacecraft and simultaneously add some artificial damping to further reduce the effect of g-jitter. It is found that the decay of a bridge (2,0) mode oscillation is well modeled by a Duffing equation with a small cubic soft-spring term. The nonlinearity of the bridge (3,0) mode is also studied. The experiments reveal the hysteresis of (3,0) mode bridge oscillations, and this behavior is a property of the soft nonlinearity of the bridge. Relevant to acoustical bridge stabilization, the theoretical radiation force on a compressible cylinder in an acoustic standing wave is also investigated.

Enhanced Vibrational Spectroscopies as Tools for Small Molecule Biosensing

PubMed Central

Boujday, Souhir; Lamy de la Chapelle, Marc; Srajer, Johannes; Knoll, Wolfgang

2015-01-01

In this short summary we summarize some of the latest developments in vibrational spectroscopic tools applied for the sensing of (small) molecules and biomolecules in a label-free mode of operation. We first introduce various concepts for the enhancement of InfraRed spectroscopic techniques, including the principles of Attenuated Total Reflection InfraRed (ATR-IR), (phase-modulated) InfraRed Reflection Absorption Spectroscopy (IRRAS/PM-IRRAS), and Surface Enhanced Infrared Reflection Absorption Spectroscopy (SEIRAS). Particular attention is put on the use of novel nanostructured substrates that allow for the excitation of propagating and localized surface plasmon modes aimed at operating additional enhancement mechanisms. This is then be complemented by the description of the latest development in Surface- and Tip-Enhanced Raman Spectroscopies, again with an emphasis on the detection of small molecules or bioanalytes. PMID:26343666

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-Methylacetamide

NASA Technical Reports Server (NTRS)

Gregurick, Susan K.; Chaban, Galina M.; Gerber, R. Benny; Kwak, Dochou (Technical Monitor)

2001-01-01

The second-order Moller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the trans(sub ct) configuration, including all degrees of freedom. The vibrational states and the spectroscopy are directly computed from this potential surface using the Correlation Corrected Vibrational Self-Consistent Field (CC-VSCF) method. The results are compared with CC-VSCF calculations using both the standard and improved empirical Amber-like force fields and available low temperature experimental matrix data. Analysis of our calculated spectroscopic results show that: (1) The excellent agreement between the ab initio CC-VSCF calculated frequencies and the experimental data suggest that the computed anharmonic potentials for N-methylacetamide are of a very high quality; (2) For most transitions, the vibrational frequencies obtained from the ab initio CC-VSCF method are superior to those obtained using the empirical CC-VSCF methods, when compared with experimental data. However, the improved empirical force field yields better agreement with the experimental frequencies as compared with a standard AMBER-type force field; (3) The empirical force field in particular overestimates anharmonic couplings for the amide-2 mode, the methyl asymmetric bending modes, the out-of-plane methyl bending modes, and the methyl distortions; (4) Disagreement between the ab initio and empirical anharmonic couplings is greater than the disagreement between the frequencies, and thus the anharmonic part of the empirical potential seems to be less accurate than the harmonic contribution;and (5) Both the empirical and ab initio CC-VSCF calculations predict a negligible anharmonic coupling between the amide-1 and other internal modes. The implication of this is that the intramolecular energy flow between the amide-1 and the other internal modes may be smaller than anticipated. These results may have important implications for the anharmonic force fields of peptides, for which N-methylacetamide is a model.

Light weight high-stiffness stage platen

DOEpatents

Spence, Paul A.

2001-01-01

An improved light weight, stiff stage platen for photolithography is provided. The high stiffness of the stage platen is exemplified by a relatively high first resonant vibrational mode as determined, for instance, by finite element modal analysis. The stage platen can be employed to support a chuck that is designed to secure a mask or wafer. The stage platen includes a frame that has interior walls that define an interior region and that has exterior walls wherein the outer surfaces of at least two adjacent walls are reflective mirror surfaces; and a matrix of ribs within the interior region that is connected to the interior walls wherein the stage platen exhibits a first vibrational mode at a frequency of greater than about 1000 Hz.

Surface characterization of imidazolium-based ionic liquids with cyano-functionalized anions at the gas-liquid interface using sum frequency generation spectroscopy.

PubMed

Peñalber, Chariz Y; Grenoble, Zlata; Baker, Gary A; Baldelli, Steven

2012-04-21

Advancement in the field of ionic liquid technology requires a comprehensive understanding of their surface properties, as a wide range of chemical reactions occur mainly at interfaces. As essential media currently used in several technological applications, their accurate molecular level description at the gas-liquid interface is of utmost importance. Due to the high degree of chemical information provided in the vibrational spectrum, vibrational spectroscopy gives the most detailed model for molecular structure. The inherently surface-sensitive technique, sum frequency generation (SFG) spectroscopy, in combination with bulk-sensitive vibrational spectroscopic techniques such as FTIR and Raman, has been used in this report to characterize the surface of cyano-containing ionic liquids, such as [BMIM][SCN], [BMIM][DCA], [BMIM][TCM] and [EMIM][TCB] at the gas-liquid interface. By structural variation of the anion while keeping the cation constant, emphasis on the molecular arrangement of the anion at the gas-liquid interface is reported, and its subsequent role (if any) in determining the surface molecular orientation of the cation. Vibrational modes seen in the C-H stretching region revealed the presence of the cation at the gas-liquid interface. The cation orientation is independent of the type of cyano-containing anion, however, a similar arrangement at the surface as reported in previous studies was found, with the imidazolium ring lying flat at the surface, and the alkyl chains pointing towards the gas phase. SFG results show that all three anions of varying symmetry, namely, [DCA](-) (C(2v)), [TCM](-)(D(3h)) and [TCB](-) (T(d)) in ionic liquids [BMIM]DCA], [BMIM][TCM] and [EMIM][TCB] are significantly tilted from the surface plane, while the linear [SCN](-) in [BMIM][SCN] exhibited poor ordering, as seen in the absence of its C-N stretching mode in the SFG vibrational spectra. This journal is © the Owner Societies 2012

Vibrational energy distribution in aniline scattered from surfaces covered with organized organic monolayers

NASA Astrophysics Data System (ADS)

Paz, Y.; Naaman, R.

1990-08-01

Energy distribution in aniline molecules scattered from organized organic monolayers was investigated using a resonance-enhanced two-photon ionization technique. Two type of monolayers were used, one exposing a floppy unsubstituted aliphatic chain (OTS, n-octadecyltrichlorosilane), and the second having a perfluorinated tail (PFDA, perfluorodecanoic acid). The dependence of the internal and translational energy of the scattered aniline is monitored as a function of collision energy and surface properties. The data reveal an unusually high propensity for excitation of the NH 2 inversion mode in aniline. Vibrationally excited molecules are scattered with a narrower time-of-flight (TOF) distribution than those in the ground vibrational state.

Theory of action spectroscopy for single-molecule reactions induced by vibrational excitations with STM

NASA Astrophysics Data System (ADS)

Frederiksen, T.; Paulsson, M.; Ueba, H.

2014-01-01

A theory of action spectroscopy, i.e., a reaction rate or yield as a function of bias voltage, is presented for single-molecule reactions induced by the inelastic tunneling current with a scanning tunneling microscope. A formula for the reaction yield is derived using the adsorbate resonance model, which provides a versatile tool to analyze vibrationally mediated reactions of single adsorbates on conductive surfaces. This allows us to determine the energy quantum of the excited vibrational mode, the effective broadening of the vibrational density of states (as described by Gaussian or Lorentzian functions), and a prefactor characterizing the elementary process behind the reaction. The underlying approximations are critically discussed. We point out that observation of reaction yields at both bias voltage polarities can provide additional insight into the adsorbate density of states near the Fermi level. As an example, we apply the theory to the case of flip motion of a hydroxyl dimer (OD)2 on Cu(110) which was experimentally observed by Kumagai et al. [Phys. Rev. B 79, 035423 (2009), 10.1103/PhysRevB.79.035423]. In combination with density functional theory calculations for the vibrational modes, the vibrational damping due to electron-hole pair generation, and the potential energy landscape for the flip motion, a detailed microscopic picture for the switching process is established. This picture reveals that the predominant mechanism is excitation of the OD stretch modes which couple anharmonically to the low-energy frustrated rotation mode.

Two-mode elliptical-core weighted fiber sensors for vibration analysis

NASA Technical Reports Server (NTRS)

Vengsarkar, Ashish M.; Murphy, Kent A.; Fogg, Brian R.; Miller, William V.; Greene, Jonathan A.; Claus, Richard O.

1992-01-01

Two-mode, elliptical-core optical fibers are demonstrated in weighted, distributed and selective vibration-mode-filtering applications. We show how appropriate placement of optical fibers on a vibrating structure can lead to vibration mode filtering. Selective vibration-mode suppression on the order of 10 dB has been obtained using tapered two-mode, circular-core fibers with tapering functions that match the second derivatives of the modes of vibration to be enhanced. We also demonstrate the use of chirped, two-mode gratings in fibers as spatial modal sensors that are equivalents of shaped piezoelectric sensors.

An improved method for the calculation of Near-Field Acoustic Radiation Modes

NASA Astrophysics Data System (ADS)

Liu, Zu-Bin; Maury, Cédric

2016-02-01

Sensing and controlling Acoustic Radiation Modes (ARMs) in the near-field of vibrating structures is of great interest for broadband noise reduction or enhancement, as ARMs are velocity distributions defined over a vibrating surface, that independently and optimally contribute to the acoustic power in the acoustic field. But present methods only provide far-field ARMs (FFARMs) that are inadequate for the acoustic near-field problem. The Near-Field Acoustic Radiation Modes (NFARMs) are firstly studied with an improved numerical method, the Pressure-Velocity method, which rely on the eigen decomposition of the acoustic transfers between the vibrating source and a conformal observation surface, including sound pressure and velocity transfer matrices. The active and reactive parts of the sound power are separated and lead to the active and reactive ARMs. NFARMs are studied for a 2D baffled beam and for a 3D baffled plate, and so as differences between the NFARMS and the classical FFARMs. Comparisons of the NFARMs are analyzed when varying frequency and observation distance to the source. It is found that the efficiencies and shapes of the optimal active ARMs are independent on the distance while that of the reactive ones are distinctly related on.

Coherent acoustic vibrations of metal nanoshells

NASA Astrophysics Data System (ADS)

Kirakosyan, A. S.; Shahbazyan, T. V.; Guillon, C.; Langot, P.; Del Fatti, N.; Vallee, F.; Cardinal, T.; Treguer, M.

2007-03-01

We study vibrational modes of gold nanoshells grown on dielectric core by means of time-resolved pump-probe spectroscopy. The fundamental breathing mode launched by a femtosecond pump pulse manifests itself in a pronounced time-domain modulation of the differential transmission probed at the frequency of the nanoshell surface plasmon resonance. The modulation amplitude is significantly stronger while the period is longer than in a gold nanoparticle of the same overall size. A theoretical model describing breathing mode frequency and damping for a nanoshell in a medium is developed. A distinct acoustical signature of nanoshells provides a new and efficient method for identifying these versatile nanostructures and for studying their mechanical and structural properties.

Wave function delocalization and large-amplitude vibrations of helium on corrugated aromatic microsurfaces: tetracene.He and pentacene.He van der Waals complexes.

PubMed

Xu, Minzhong; Bacić, Zlatko

2007-08-09

We report accurate quantum three-dimensional calculations of highly excited intermolecular vibrational states of the van der Waals (vdW) complexes tetracene.He and pentacene.He in the S1 excited electronic state. The aromatic molecules were taken to be rigid and the intermolecular potential energy surfaces (IPESs) were modeled as a sum of atom-atom Lennard-Jones pair potentials. The IPESs are corrugated in the direction of the long (x) axis of the aromatic molecules, due to the presence of the symmetrically equivalent global double minimum for tetracene.He, and a triple minimum (central global minimum and two equivalent local minima) for pentacene.He, on each side of the aromatic plane. Both IPESs have two additional minor equivalent local minima further away from the center of the molecule. The vdW vibrational states analyzed in this work cover about 80% of the well depths of the IPESs. The mode coupling is generally weak for those states whose out-of-plane (z) mode is unexcited. However, the z-mode fundamental is strongly coupled to the short-axis (y) in-plane mode, so that the pure z-mode excitation could not be identified. The He atom exhibits large in-plane spatial delocalizaton already in the ground vdW vibrational state, which increases rapidly upon the excitation of the in-plane x and y modes, with little hindrance by the corrugation of the aromatic microsurfaces. For the vdW vibrational energies considered, the He atom spatial delocalization reaches Deltax and Deltay values of approximately 5 and 4 A, respectively, and is limited only by the finite size of the aromatic substrates. Side-crossing delocalization of the wave functions on both sides of the molecular plane is found at excitation energies >30 cm(-1), giving rise to the energy splittings of the pairs of states symmetric/antisymmetric with respect to the aromatic plane; the splittings show strong vdW vibrational mode specificity.

Insight into structural phase transitions from the decoupled anharmonic mode approximation

NASA Astrophysics Data System (ADS)

Adams, Donat J.; Passerone, Daniele

2016-08-01

We develop a formalism (decoupled anharmonic mode approximation, DAMA) that allows calculation of the vibrational free energy using density functional theory even for materials which exhibit negative curvature of the potential energy surface with respect to atomic displacements. We investigate vibrational modes beyond the harmonic approximation and approximate the potential energy surface with the superposition of the accurate potential along each normal mode. We show that the free energy can stabilize crystal structures at finite temperatures which appear dynamically unstable at T  =  0. The DAMA formalism is computationally fast because it avoids statistical sampling through molecular dynamics calculations, and is in principle completely ab initio. It is free of statistical uncertainties and independent of model parameters, but can give insight into the mechanism of a structural phase transition. We apply the formalism to the perovskite cryolite, and investigate the temperature-driven phase transition from the P21/n to the Immm space group. We calculate a phase transition temperature between 710 and 950 K, in fair agreement with the experimental value of 885 K. This can be related to the underestimation of the interaction of the vibrational states. We also calculate the main axes of the thermal ellipsoid and can explain the experimentally observed increase of its volume for the fluorine by 200-300% throughout the phase transition. Our calculations suggest the appearance of tunneling states in the high temperature phase. The convergence of the vibrational DOS and of the critical temperature with respect of reciprocal space sampling is investigated using the polarizable-ion model.

Insight into structural phase transitions from the decoupled anharmonic mode approximation.

PubMed

Adams, Donat J; Passerone, Daniele

2016-08-03

We develop a formalism (decoupled anharmonic mode approximation, DAMA) that allows calculation of the vibrational free energy using density functional theory even for materials which exhibit negative curvature of the potential energy surface with respect to atomic displacements. We investigate vibrational modes beyond the harmonic approximation and approximate the potential energy surface with the superposition of the accurate potential along each normal mode. We show that the free energy can stabilize crystal structures at finite temperatures which appear dynamically unstable at T  =  0. The DAMA formalism is computationally fast because it avoids statistical sampling through molecular dynamics calculations, and is in principle completely ab initio. It is free of statistical uncertainties and independent of model parameters, but can give insight into the mechanism of a structural phase transition. We apply the formalism to the perovskite cryolite, and investigate the temperature-driven phase transition from the P21/n to the Immm space group. We calculate a phase transition temperature between 710 and 950 K, in fair agreement with the experimental value of 885 K. This can be related to the underestimation of the interaction of the vibrational states. We also calculate the main axes of the thermal ellipsoid and can explain the experimentally observed increase of its volume for the fluorine by 200-300% throughout the phase transition. Our calculations suggest the appearance of tunneling states in the high temperature phase. The convergence of the vibrational DOS and of the critical temperature with respect of reciprocal space sampling is investigated using the polarizable-ion model.

Vibrational self-consistent field theory using optimized curvilinear coordinates.

PubMed

Bulik, Ireneusz W; Frisch, Michael J; Vaccaro, Patrick H

2017-07-28

A vibrational SCF model is presented in which the functions forming the single-mode functions in the product wavefunction are expressed in terms of internal coordinates and the coordinates used for each mode are optimized variationally. This model involves no approximations to the kinetic energy operator and does not require a Taylor-series expansion of the potential. The non-linear optimization of coordinates is found to give much better product wavefunctions than the limited variations considered in most previous applications of SCF methods to vibrational problems. The approach is tested using published potential energy surfaces for water, ammonia, and formaldehyde. Variational flexibility allowed in the current ansätze results in excellent zero-point energies expressed through single-product states and accurate fundamental transition frequencies realized by short configuration-interaction expansions. Fully variational optimization of single-product states for excited vibrational levels also is discussed. The highlighted methodology constitutes an excellent starting point for more sophisticated treatments, as the bulk characteristics of many-mode coupling are accounted for efficiently in terms of compact wavefunctions (as evident from the accurate prediction of transition frequencies).

Visualizing the Vibration of Laryngeal Tissue during Phonation Using Ultrafast Plane Wave Ultrasonography.

PubMed

Jing, Bowen; Tang, Shanshan; Wu, Liang; Wang, Supin; Wan, Mingxi

2016-12-01

Ultrafast plane wave ultrasonography is employed in this study to visualize the vibration of the larynx and quantify the vibration phase as well as the vibration amplitude of the laryngeal tissue. Ultrasonic images were obtained at 5000 to 10,000 frames/s in the coronal plane at the level of the glottis. Although the image quality degraded when the imaging mode was switched from conventional ultrasonography to ultrafast plane wave ultrasonography, certain anatomic structures such as the vocal folds, as well as the sub- and supraglottic structures, including the false vocal folds, can be identified in the ultrafast plane wave ultrasonic image. The periodic vibration of the vocal fold edge could be visualized in the recorded image sequence during phonation. Furthermore, a motion estimation method was used to quantify the displacement of laryngeal tissue from hundreds of frames of ultrasonic data acquired. Vibratory displacement waveforms of the sub- and supraglottic structures were successfully obtained at a high level of ultrasonic signal correlation. Moreover, statistically significant differences in vibration pattern between the sub- and supraglottic structures were found. Variation of vibration amplitude along the subglottic mucosal surface is significantly smaller than that along the supraglottic mucosal surface. Phase delay of vibration along the subglottic mucosal surface is significantly smaller than that along the supraglottic mucosal surface. Copyright © 2016 World Federation for Ultrasound in Medicine & Biology. Published by Elsevier Inc. All rights reserved.

Theory of H bonding and vibration on close-packed metal surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feibelman, P.J.; Hamann, D.R.

1987-07-01

Self-consistent linearized augmented plane-wave calculations for H monolayers adsorbed on Pt(111), Ru(0001), Cu(111), and Cu(1 x 1)/Ru(0001) thin slabs predict the following: the H-atom equilibrium position on these substrates is generally in the face-centered cubic threefold hollow at a height above the surface where the clean-metal electron density is about 0.015 a.u. The symmetric stretch (SS) frequency lies in the range 130--165 meV, and is about 30% greater than the asymmetric stretch (AS) frequency on the same substrate. These results contradict the mode assignments of Baro et al. (A. M. Baro, H. Ibach, and H. D. Bruchman, Surf. Sci. 88,more » 384 (1979)) for H/Pt(111) which were based on the observation of weak dipole scattering by the low-lying mode, and of Barteau et al. (M. A. Barteau, J. Q. Broughton, and D. Menzel, Surf. Sci. 133, 443 (1983)) for H/Ru(0001). The pairwise spring model of H--metal vibration invoked by these groups in support of their mode assignments neglects a major component of the H--metal interaction, that between the adsorbed H and the delocalized electrons of a metal surface. It is this interaction which is responsible for the fact that the frequency of the SS vibration is greater than that of the AS.« less

Coherent Acoustic Vibration of Metal Nanoshells

NASA Astrophysics Data System (ADS)

Guillon, C.; Langot, P.; Del Fatti, N.; Vallée, F.; Kirakosyan, A. S.; Shahbazyan, T. V.; Cardinal, T.; Treguer, M.

2007-01-01

Using time-resolved pump-probe spectroscopy we have performed the first investigation of the vibrational modes of gold nanoshells. The fundamental isotropic mode launched by a femtosecond pump pulse manifests itself in a pronounced time-domain modulation of the differential transmission probed at the frequency of nanoshell surface plasmon resonance. The modulation amplitude is significantly stronger and the period is longer than in a gold nanoparticle of the same overall size, in agreement with theoretical calculations. This distinct acoustical signature of nanoshells provides a new and efficient method for identifying these versatile nanostructures and for studying their mechanical and structural properties.

Holding characteristics of planar objects suspended by near-field acoustic levitation

PubMed

Matsuo; Koike; Nakamura; Ueha; Hashimoto

2000-03-01

The authors have found the acoustic levitation phenomenon where planar objects of 10 kg weight can be levitated near a vibration surface. This phenomenon has been studied for non-contact transportation. A circular planar object can be suspended without contacting a circular vibration plate. We have studied the holding force which acts horizontally on the levitated objects. The horizontal position of the object is stabilized by this force. In this paper, we discuss the effect of the radius of a levitated object, levitation distance, displacement amplitude of the vibration plate and the vibration mode on the suspending force.

The Renner-Teller effect in HCCCl(+)(X̃(2)Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations.

PubMed

Sun, Wei; Dai, Zuyang; Wang, Jia; Mo, Yuxiang

2015-05-21

The spin-vibronic energy levels of the chloroacetylene cation up to 4000 cm(-1) above the ground state have been measured using the one-photon zero-kinetic energy photoelectron spectroscopic method. The spin-vibronic energy levels have also been calculated using a diabatic model, in which the potential energy surfaces are expressed by expansions of internal coordinates, and the Hamiltonian matrix equation is solved using a variational method with harmonic basis functions. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The Renner-Teller (RT) parameters describing the vibronic coupling for the H-C≡C bending mode (ε4), Cl-C≡C bending mode (ε5), the cross-mode vibronic coupling (ε45) of the two bending vibrations, and their vibrational frequencies (ω4 and ω5) have also been determined using an effective Hamiltonian matrix treatment. In comparison with the spin-orbit interaction, the RT effect in the H-C≡C bending (ε4) mode is strong, while the RT effect in the Cl-C≡C bending mode is weak. There is a strong cross-mode vibronic coupling of the two bending vibrations, which may be due to a vibronic resonance between the two bending vibrations. The spin-orbit energy splitting of the ground state has been determined for the first time and is found to be 209 ± 2 cm(-1).

Selective bond breaking mediated by state specific vibrational excitation in model HOD molecule through optimized femtosecond IR pulse: a simulated annealing based approach.

PubMed

Shandilya, Bhavesh K; Sen, Shrabani; Sahoo, Tapas; Talukder, Srijeeta; Chaudhury, Pinaki; Adhikari, Satrajit

2013-07-21

The selective control of O-H/O-D bond dissociation in reduced dimensionality model of HOD molecule has been explored through IR+UV femtosecond pulses. The IR pulse has been optimized using simulated annealing stochastic approach to maximize population of a desired low quanta vibrational state. Since those vibrational wavefunctions of the ground electronic states are preferentially localized either along the O-H or O-D mode, the femtosecond UV pulse is used only to transfer vibrationally excited molecule to the repulsive upper surface to cleave specific bond, O-H or O-D. While transferring from the ground electronic state to the repulsive one, the optimization of the UV pulse is not necessarily required except specific case. The results so obtained are analyzed with respect to time integrated flux along with contours of time evolution of probability density on excited potential energy surface. After preferential excitation from [line]0, 0> ([line]m, n> stands for the state having m and n quanta of excitations in O-H and O-D mode, respectively) vibrational level of the ground electronic state to its specific low quanta vibrational state ([line]1, 0> or [line]0, 1> or [line]2, 0> or [line]0, 2>) by using optimized IR pulse, the dissociation of O-D or O-H bond through the excited potential energy surface by UV laser pulse appears quite high namely, 88% (O-H ; [line]1, 0>) or 58% (O-D ; [line]0, 1>) or 85% (O-H ; [line]2, 0>) or 59% (O-D ; [line]0, 2>). Such selectivity of the bond breaking by UV pulse (if required, optimized) together with optimized IR one is encouraging compared to the normal pulses.

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

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

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

NASA Astrophysics Data System (ADS)

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.

Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme

NASA Astrophysics Data System (ADS)

Zou, Wenli; Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

2012-08-01

Information on the electronic structure of a molecule and its chemical bonds is encoded in the molecular normal vibrational modes. However, normal vibrational modes result from a coupling of local vibrational modes, which means that only the latter can provide detailed insight into bonding and other structural features. In this work, it is proven that the adiabatic internal coordinate vibrational modes of Konkoli and Cremer [Int. J. Quantum Chem. 67, 29 (1998)], 10.1002/(SICI)1097-461X(1998)67:1<29::AID-QUA3>3.0.CO;2-0 represent a unique set of local modes that is directly related to the normal vibrational modes. The missing link between these two sets of modes are the compliance constants of Decius, which turn out to be the reciprocals of the local mode force constants of Konkoli and Cremer. Using the compliance constants matrix, the local mode frequencies of any molecule can be converted into its normal mode frequencies with the help of an adiabatic connection scheme that defines the coupling of the local modes in terms of coupling frequencies and reveals how avoided crossings between the local modes lead to changes in the character of the normal modes.

Characterisation of a cryostat using simultaneous, single-beam multiple-surface laser vibrometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kissinger, Thomas; Charrett, Thomas O. H.; James, Stephen W.

2016-06-28

A novel range-resolved interferometric signal processing technique that uses sinusoidal optical frequency modulation is applied to multi-surface vibrometry, demonstrating simultaneous optical measurements of vibrations on two surfaces using a single, collimated laser beam, with a minimum permissible distance of 3.5 cm between surfaces. The current system, using a cost-effective laser diode and a fibre-coupled, downlead insensitive setup, allows an interferometric fringe rate of up to 180 kHz to be resolved with typical displacement noise levels of 8 pm · Hz{sup −05}. In this paper, the system is applied to vibrometry measurements of a table-top cryostat, with concurrent measurements of the optical widowmore » and the sample holder target inside. This allows the separation of common-mode vibrations of the whole cryostat from differential vibrations between the window and the target, allowing any resonances to be identified.« less

Stimulated Raman signals at conical intersections: Ab initio surface hopping simulation protocol with direct propagation of the nuclear wave function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kowalewski, Markus, E-mail: mkowalew@uci.edu; Mukamel, Shaul, E-mail: smukamel@uci.edu

2015-07-28

Femtosecond Stimulated Raman Spectroscopy (FSRS) signals that monitor the excited state conical intersections dynamics of acrolein are simulated. An effective time dependent Hamiltonian for two C—H vibrational marker bands is constructed on the fly using a local mode expansion combined with a semi-classical surface hopping simulation protocol. The signals are obtained by a direct forward and backward propagation of the vibrational wave function on a numerical grid. Earlier work is extended to fully incorporate the anharmonicities and intermode couplings.

Laser Covariance Vibrometry for Unsymmetrical Mode Detection

DTIC Science & Technology

2006-09-01

surface rough- ness. Results show that the remote sensing spectra adequately match the structural vibration, including non – imaging spatially...the speckle. 10 profile (cross – section), is an air turbulence effect ignored in this work that will affect both the sensed vibration phase change and...like spike impulse. 13 Chapter three describes optical processing issues. This chapter delineates the image propagation algorithms used for the work

Conformational, vibrational, NMR and DFT studies of N-methylacetanilide.

PubMed

Arjunan, V; Santhanam, R; Rani, T; Rosi, H; Mohan, S

2013-03-01

A detailed conformational, vibrational, NMR and DFT studies of N-methylacetanilide have been carried out. In DFT, B3LYP method have been used with 6-31G(**), 6-311++G(**) and cc-pVTZ basis sets. The vibrational frequencies were calculated resulting in IR and Raman frequencies together with intensities and Raman depolarisation ratios. The dipole moment derivatives were computed analytically. Owing to the complexity of the molecule, the potential energy distributions of the vibrational modes of the compound are also calculated. Isoelectronic molecular electrostatic potential surface (MEP) and electron density surface were examined. (1)H and (13)C NMR isotropic chemical shifts were calculated and the assignments made are compared with the experimental values. The energies of important MO's of the compound were also determined from TD-DFT method. Copyright © 2012 Elsevier B.V. All rights reserved.

Quantum-state-resolved reactivity of overtone excited CH 4 on Ni(111): Comparing experiment and theory

DOE PAGES

Hundt, P. Morten; van Reijzen, Maarten E.; Beck, Rainer D.; ...

2017-02-07

Quantum state resolved reactivity measurements probe the role of vibrational symmetry on the vibrational activation of the dissociative chemisorption of CH 4 on Ni(111). IR-IR double resonance excitation in a molecular beam was used to prepare CH 4 in three different vibrational symmetry components A 1, E, and F 2 of the 2ν 32 antisymmetric stretch overtone vibration as well as in the ν1+ν3 symmetric plus antisymmetric C-H stretch combination band of F 2 symmetry. We measured the quantum state specific dissociation probability S 0 (sticking coefficient) for each of the four vibrational states by detecting chemisorbed carbon on Ni(111)more » as the product of CH 4 dissociation by Auger electron spectroscopy. We also observe strong mode specificity, where S 0 for the most reactive state ν 1+ν 3 is an order of magnitude higher than for the least reactive, more energetic 2ν 3-E state. Our first principles quantum scattering calculations show that as molecules in the ν1 state approach the surface, the vibrational amplitude becomes localized on the reacting C-H bond, making them very reactive. We found that this behavior results from the weakening of the reacting C-H bond as the molecule approaches the surface, decoupling its motion from the three non-reacting C-H stretches. Similarly, we find that overtone normal mode states with more ν 1 character are more reactive: S 0(2ν 1) > S 0(ν 1+ν 3) > S 0(2ν 3). The 2ν 3 eigenstates excited in the experiment can be written as linear combinations of these normal mode states. The highly reactive 2ν 1 and ν 1+ν 3 normal modes, being of A 1 and F 2 symmetry, can contribute to the 2ν 3-A 1 and 2ν 3-F 2 eigenstates, respectively, boosting their reactivity over the E component, which contains no ν 1 character due to symmetry.« less

The effect of glycerin solution density and viscosity on vibration amplitude of oblique different piezoelectric MC near the surface in 3D modeling

NASA Astrophysics Data System (ADS)

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.

Stroboscopic Interferometer for Measuring Mirror Vibrations

NASA Technical Reports Server (NTRS)

Stahl, H. Philip; Robers, Ted

2005-01-01

Stroboscopic interferometry is a technique for measuring the modes of vibration of mirrors that are lightweight and, therefore, unavoidably flexible. The technique was conceived especially for modal characterization of lightweight focusing mirror segments to be deployed in outer space; however, the technique can be applied to lightweight mirrors designed for use on Earth as well as the modal investigation of other optical and mechanical structures. To determine the modal structure of vibration of a mirror, it is necessary to excite the mirror by applying a force that varies periodically with time at a controllable frequency. The excitation can utilize sinusoidal, square, triangular, or even asynchronous waveforms. Because vibrational modes occur at specific resonant frequencies, it is necessary to perform synchronous measurements and sweep the frequency to locate the significant resonant modes. For a given mode it is possible to step the phase of data acquisition in order to capture the modal behavior over a single cycle of the resonant frequency. In order to measure interferometrically the vibrational response of the mirror at a given frequency, an interferometer must be suitably aligned with the mirror and adjustably phase-locked with the excitation signal. As in conventional stroboscopic photography, the basic idea in stroboscopic interferometry is to capture an image of the shape of a moving object (in this case, the vibrating mirror) at a specified instant of time in the vibration cycle. Adjusting the phase difference over a full cycle causes the interference fringes to vary over the full range of motion for the mode at the excitation frequency. The interference-fringe pattern is recorded as a function of the phase difference, and, from the resulting data, the surface shape of the mirror for the given mode is extracted. In addition to the interferometer and the mirror to be tested, the equipment needed for stroboscopic interferometry includes an arbitrary-function generator (that is, a signal generator), an oscilloscope, a trigger filter, and an advanced charge-coupled-device (CCD) camera. The optical components are positioned to form a pupil image of the mirror under test on the CCD chip, so that the interference pattern representative of the instantaneous mirror shape is imaged on the CCD chip.

A study of the eigenvectors of low frequency vibrational modes in crystalline cytidine via high pressure Raman spectroscopy

NASA Astrophysics Data System (ADS)

Lee, Scott A.

2014-03-01

High-pressure Raman spectroscopy has been used to study the eigenvectors and eigenvalues of the low-frequency vibrational modes of crystalline cytidine at 295 K by evaluating the logarithmic derivative of the vibrational frequency with respect to pressure: 1/ω dω/dP. Crystalline samples of molecular materials such as cytidine have vibrational modes that are localized within a molecular unit (``internal'' modes) as well as modes in which the molecular units vibrate against each other (``external'' modes). The value of the logarithmic derivative is a diagnostic probe of the nature of the eigenvector of the vibrational modes, making high pressure experiments a very useful probe for such studies. Internal stretching modes have low logarithmic derivatives while external as well as internal torsional and bending modes have higher logarithmic derivatives. All of the Raman modes below 200 cm-1 in cytidine are found to have high logarithmic derivatives, consistent with being either external modes or internal torsional or bending modes.

Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH 4 on Pt(111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Han; Jackson, Bret

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore CH 4 dissociation on Pt(111). Computed sticking probabilities for molecules in the ground, 1v 3 and 2v 3, states are in very good agreement with the available experimental data, reproducing the variation in reactivity with collision energy and vibrational state. As was found in similar studies on Ni(100) and Ni(111), exciting the 1v 1 symmetric stretch of CH 4 is more effective at promoting the dissociative chemisorption of CH 4 than exciting the 1v 3 antisymmetric stretch. This behavior is explained in terms of symmetry,more » mode-softening, and nonadiabatic transitions between vibrationally adiabatic states. We find that the efficacies of the bending modes for promoting reaction are reasonably large, and similar to the 1v 3 state. The vibrational efficacies for promoting reaction on Ni(111) are larger than for reaction on Pt(111), due to the larger nonadiabatic couplings. As a result, our computed sticking probabilities are in good agreement with results from recent ab initio molecular dynamics and reactive force field studies.« less

Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH{sub 4} on Pt(111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Han; Jackson, Bret, E-mail: jackson@chem.umass.edu

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore CH{sub 4} dissociation on Pt(111). Computed sticking probabilities for molecules in the ground, 1v{sub 3} and 2v{sub 3}, states are in very good agreement with the available experimental data, reproducing the variation in reactivity with collision energy and vibrational state. As was found in similar studies on Ni(100) and Ni(111), exciting the 1v{sub 1} symmetric stretch of CH{sub 4} is more effective at promoting the dissociative chemisorption of CH{sub 4} than exciting the 1v{sub 3} antisymmetric stretch. This behavior is explained in terms of symmetry,more » mode-softening, and nonadiabatic transitions between vibrationally adiabatic states. We find that the efficacies of the bending modes for promoting reaction are reasonably large, and similar to the 1v{sub 3} state. The vibrational efficacies for promoting reaction on Ni(111) are larger than for reaction on Pt(111), due to the larger nonadiabatic couplings. Our computed sticking probabilities are in good agreement with results from recent ab initio molecular dynamics and reactive force field studies.« less

Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH 4 on Pt(111)

DOE PAGES

Guo, Han; Jackson, Bret

2016-05-13

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore CH 4 dissociation on Pt(111). Computed sticking probabilities for molecules in the ground, 1v 3 and 2v 3, states are in very good agreement with the available experimental data, reproducing the variation in reactivity with collision energy and vibrational state. As was found in similar studies on Ni(100) and Ni(111), exciting the 1v 1 symmetric stretch of CH 4 is more effective at promoting the dissociative chemisorption of CH 4 than exciting the 1v 3 antisymmetric stretch. This behavior is explained in terms of symmetry,more » mode-softening, and nonadiabatic transitions between vibrationally adiabatic states. We find that the efficacies of the bending modes for promoting reaction are reasonably large, and similar to the 1v 3 state. The vibrational efficacies for promoting reaction on Ni(111) are larger than for reaction on Pt(111), due to the larger nonadiabatic couplings. As a result, our computed sticking probabilities are in good agreement with results from recent ab initio molecular dynamics and reactive force field studies.« less

Vibration mode analysis of the proton exchange membrane fuel cell stack

NASA Astrophysics Data System (ADS)

Liu, B.; Liu, L. F.; Wei, M. Y.; Wu, C. W.

2016-11-01

Proton exchange membrane fuel cell (PEMFC) stacks usually undergo vibration during packing, transportation, and serving time, in particular for those used in the automobiles or portable equipment. To study the stack vibration response, based on finite element method (FEM), a mode analysis is carried out in the present paper. Using this method, we can distinguish the local vibration from the stack global modes, predict the vibration responses, such as deformed shape and direction, and discuss the effects of the clamping configuration and the clamping force magnitude on vibration modes. It is found that when the total clamping force remains the same, increasing the bolt number can strengthen the stack resistance to vibration in the clamping direction, but cannot obviously strengthen stack resistance to vibration in the translations perpendicular to clamping direction and the three axis rotations. Increasing the total clamping force can increase both of the stack global mode and the bolt local mode frequencies, but will decrease the gasket local mode frequency.

Modifying current-voltage characteristics of a single molecule junction by isotope substitution: OHOD dimer on Cu(110)

NASA Astrophysics Data System (ADS)

Okuyama, H.; Shiotari, A.; Kumagai, T.; Hatta, S.; Aruga, T.; Ootsuka, Y.; Paulsson, M.; Ueba, H.

2012-05-01

Vibrationally induced configurational change and nonlinear current-voltage (I-V) characteristics are investigated within the scanning tunneling microscope (STM) junction, including hydroxyl dimers on a Cu(110) surface. H-bonded hydroxyl dimers composed of OH and/or OD have a unique inclined geometry that can be switched back and forth by vibrational excitations via the inelastic electron tunneling process of the STM. The relative occupation change between the high- and low-conductance states as a function of bias voltage critically depends on the isotopic compositions, and thus the I-V characteristics can be modified to exhibit negative differential resistance by H/D substitution. The experimental results of the occupation change and I-V curves are nicely reproduced using a recently proposed analytical model combined with comprehensive density functional calculations for the input parameters (vibrational modes and their emission rates by tunneling electrons, conductance, and relative occupation change of high- and low-conductance states), and they underlines the different roles played by the free and shared O-H(D) stretch modes of the hydroxyl dimers on a Cu(110) surface.

Bonding and vibrations of CO molecules adsorbed at transition metal impurity sites on the MgO (001) surface. A density functional model cluster study

NASA Astrophysics Data System (ADS)

Neyman, K. M.; Rösch, N.

1993-11-01

First principles density functional cluster investigations of adsorption at the (001) surface of pure and doped magnesium oxide are carried out to characterize and compare the interaction of CO molecules with main group (Mg 2+) and d metal (Co 2+, Ni 2+, Cu 2+) surface cationic centers of the ionic substrate. The geometry of the adsorption complexes, the binding mechanism and spectroscopic manifestations of the surface species are analyzed. Special attention is payed to vibrational frequencies and intensities. The calculations qualitatively reproduce observed trends in the adsorption-induced frequency shifts for the series of the surface aggregates Mg 5cCO→Ni 5cCO→CO 5cCO and the corresponding change of the infrared intensities of the CO vibrational mode. For the transition metal impurity sites these results are rationalized in terms of a small, but notable Md πCOπ interaction.

One-Port Electronic Detection Strategies for Improving Sensitivity in Piezoelectric Resonant Sensor Measurements

PubMed Central

Hu, Zhongxu; Hedley, John; Keegan, Neil; Spoors, Julia; Gallacher, Barry; McNeil, Calum

2016-01-01

This paper describes a one-port mechanical resonance detection scheme utilized on a piezoelectric thin film driven silicon circular diaphragm resonator and discusses the limitations to such an approach in degenerate mode mass detection sensors. The sensor utilizes degenerated vibration modes of a radial symmetrical microstructure thereby providing both a sense and reference mode allowing for minimization of environmental effects on performance. The circular diaphragm resonator was fabricated with thickness of 4.5 µm and diameter of 140 µm. A PZT thin film of 0.75 µm was patterned on the top surface for the purposes of excitation and vibration sensing. The device showed a resonant frequency of 5.8 MHz for the (1, 1) mode. An electronic interface circuit was designed to cancel out the large static and parasitic capacitance allowing for electrical detection of the mechanical vibration thereby enabling the frequency split between the sense and reference mode to be measured accurately. The extracted motional current, proportional to the vibration velocity, was fed back to the drive to effectively increase the Q factor, and therefore device sensitivity, by more than a factor of 8. A software phase-locked loop was implemented to automatically track the resonant frequencies to allow for faster and accurate resonance detection. Results showed that by utilizing the absolute mode frequencies as an indication of sensor temperature, the variation in sensor temperature due to the heating from the drive electronics was accounted for and led to an ultimate measurement sensitivity of 2.3 Hz. PMID:27792154

Thermoelastic vibration test techniques

NASA Technical Reports Server (NTRS)

Kehoe, Michael W.; Snyder, H. Todd

1991-01-01

The structural integrity of proposed high speed aircraft can be seriously affected by the extremely high surface temperatures and large temperature gradients throughout the vehicle's structure. Variations in the structure's elastic characteristics as a result of thermal effects can be observed by changes in vibration frequency, damping, and mode shape. Analysis codes that predict these changes must be correlated and verified with experimental data. The experimental modal test techniques and procedures used to conduct uniform, nonuniform, and transient thermoelastic vibration tests are presented. Experimental setup and elevated temperature instrumentation considerations are also discussed. Modal data for a 12 by 50 inch aluminum plate heated to a temperature of 475 F are presented. These data show the effect of heat on the plate's modal characteristics. The results indicated that frequency decreased, damping increased, and mode shape remained unchanged as the temperature of the plate was increased.

Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1) → OXv + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface.

PubMed

Czakó, Gábor; Liu, Rui; Yang, Minghui; Bowman, Joel M; Guo, Hua

2013-08-01

We report quasiclassical trajectory calculations of the integral and differential cross sections and the mode-specific product state distributions for the "central-barrier" O((3)P) + CH4/CD4(vk = 0, 1) [k = 1, 2, 3, 4] reactions using a full-dimensional ab initio potential energy surface. The mode-specific vibrational distributions for the polyatomic methyl products are obtained by doing a normal-mode analysis in the Eckart frame, followed by standard histogram binning (HB) and energy-based Gaussian binning (1GB). The reactant bending excitations slightly enhance the reactivity, whereas stretching excitations activate the reaction more efficiently. None of the reactant vibrational excitations is as efficient as an equivalent amount of translational energy to promote the reactions. The excitation functions without product zero-point energy (ZPE) constraint are in good agreement with previous 8-dimensional quantum mechanical (QM) results for the ground-state and stretching-excited O + CH4 reactions, whereas for the bending-excited reactions the soft ZPE constraint, which is applied to the sum of the product vibrational energies, provides better agreement with the QM cross sections. All angular distributions show the dominance of backward scattering indicating a direct rebound mechanism, in agreement with experiment. The title reactions produce mainly OH/OD(v = 0) products for all the initial states. HB significantly overestimates the populations of OH/OD(v = 1), especially in the energetic threshold regions, whereas 1GB provides physically correct results. The CH3/CD3 vibrational distributions show dominant populations for ground (v = 0), umbrella-excited (v2 = 1, 2), in-plane-bending-excited (v4 = 1), and v2 + v4 methyl product states. Neither translational energy nor reactant vibrational excitation transfers significantly into product vibrations.

A square-plate ultrasonic linear motor operating in two orthogonal first bending modes.

PubMed

Chen, Zhijiang; Li, Xiaotian; Chen, Jianguo; Dong, Shuxiang

2013-01-01

A novel square-plate piezoelectric ultrasonic linear motor operated in two orthogonal first bending vibration modes (B₁) is proposed. The piezoelectric vibrator of the linear motor is simply made of a single PZT ceramic plate (sizes: 15 x 15 x 2 mm) and poled in its thickness direction. The top surface electrode of the square ceramic plate was divided into four active areas along its two diagonal lines for exciting two orthogonal B₁ modes. The achieved driving force and speed from the linear motor are 1.8 N and 230 mm/s, respectively, under one pair orthogonal voltage drive of 150 V(p-p) at the resonance frequency of 92 kHz. The proposed linear motor has advantages over conventional ultrasonic linear motors, such as relatively larger driving force, very simple working mode and structure, and low fabrication cost.

An SMS (single mode - multi mode - single mode) fiber structure for vibration sensing

NASA Astrophysics Data System (ADS)

Waluyo, T. B.; Bayuwati, D.

2017-04-01

We describe an SMS (single mode - multi mode - single mode) fiber structure to be used in a vibration sensing system. The fiber structure was fabricated by splicing a section (about 300 mm in length) of a step index multi mode fiber between two single mode fibers obtained from a communication grade fiber patchcord. Interference between higher order modes occurs while light from a narrow band light source travels along the multi mode fiber. When the multi mode fiber vibrates, the refractive index profile is changed because of the photo-elastics effect and the amplitude of the interference pattern is changed accordingly. To simulate a vibrating structure we used a loudspeaker to vibrate a wooden table. By using a digital oscilloscope, we recorded and analysed the vibrating signals obtained from the SMS fiber structure as well as from a GS-32CT geophone for referencing. We observed that this SMS fiber structure was potential to be used in a vibration sensing system with a measurement range from 30 to 180 Hz with inherent optical fiber sensor advantages such as light weight, immune to electromagnetic interference, and no electricity in the sensing part.

Damage assessment in a sandwich panel based on full-field vibration measurements

NASA Astrophysics Data System (ADS)

Seguel, F.; Meruane, V.

2018-03-01

Different studies have demonstrated that vibration characteristics are sensitive to debonding in composite structures. Nevertheless, one of the main restrictions of vibration measurements is the number of degrees of freedom that can be acquired simultaneously, which restricts the size of the damage that can be identified. Recent studies have shown that it is possible to use high-speed three-dimensional (3-D) digital image correlation (DIC) techniques for full-field vibration measurements. With this technique, it is possible to take measurements at thousands of points on the surface of a structure with a single snapshot. The present article investigates the application of full-field vibration measurements in the debonding assessment of an aluminium honeycomb sandwich panel. Experimental data from an aluminium honeycomb panel containing different damage scenarios is acquired by a high-speed 3-D DIC system; four methodologies to compute damage indices are evaluated: mode shape curvatures, uniform load surface, modal strain energy and gapped smoothing.

A Prototype Actuator Concept for Membrane Boundary Vibration Control

NASA Technical Reports Server (NTRS)

Solter, Micah J.

2005-01-01

In conjunction with the research in ultra-lightweight deployable spacecraft and membrane structures is an underlying need for shape and vibration control. For thin film membrane structures, fundamental modes of vibration for the membrane can be excited through station keeping, attitude adjustments, orbital maneuvers, or contact with space junk or micrometeorites. In order to maintain structural integrity as well as surface shape contour, which may be essential for inflatable antennas, reflective surfaces, or solar sails; vibration damping is a necessary component. This paper discusses development of an actuator attached at the membrane boundary, containing two types of piezoelectric elements, which can be used to perform active control of vibration from the boundary of a membrane. The actuator is designed to control the membrane out-of-plane displacement and in-plane tension by varying the boundary conditions. Results from an initial experimental evaluation of the concept are presented with bench tests of the actuator alone, and with the actuator connected to a large membrane.

A new composite adaptive controller featuring the neural network and prescribed sliding surface with application to vibration control

NASA Astrophysics Data System (ADS)

Phu, Do Xuan; Huy, Ta Duc; Mien, Van; Choi, Seung-Bok

2018-07-01

This work proposes a novel composite adaptive controller based on the prescribed performance of the sliding surface and applies it to vibration control of a semi-active vehicle seat suspension system subjected to severe external disturbances. As a first step, the online fast interval type 2 fuzzy neural network system is adopted to establish a model and two sliding surfaces are used; conventional surface and prescribed surface. Then, an equivalent control is determined by assuming the derivative of the prescribed surface is zero, followed by the design of a controller which can guarantee both stability and robustness. Then, two controllers are combined and integrated with adaptation laws using the projection algorithm. The effectiveness of the proposed composite controller is validated through both simulation and experiment by undertaking vibration control of a semi-active seat suspension system equipped with a magneto-rheological (MR) damper. It is shown from both simulation and experimental realization that excellent vibration control performances are achieved with a small tracking error between the proposed and prescribed objectives. In addition, the control superiority of the proposed controller to conventional sliding mode controller featuring one sliding surface and proportional-integral-derivative (PID) controllers are demonstrated through a comparative work.

A Gaussian Wave Packet Propagation Approach to Vibrationally Resolved Optical Spectra at Non-Zero Temperatures.

PubMed

Reddy, Ch Sridhar; Prasad, M Durga

2016-04-28

An effective time dependent approach based on a method that is similar to the Gaussian wave packet propagation (GWP) technique of Heller is developed for the computation of vibrationally resolved electronic spectra at finite temperatures in the harmonic, Franck-Condon/Hertzberg-Teller approximations. Since the vibrational thermal density matrix of the ground electronic surface and the time evolution operator on that surface commute, it is possible to write the spectrum generating correlation function as a trace of the time evolved doorway state. In the stated approximations, the doorway state is a superposition of the harmonic oscillator zero and one quantum eigenfunctions and thus can be propagated by the GWP. The algorithm has an O(N(3)) dependence on the number of vibrational modes. An application to pyrene absorption spectrum at two temperatures is presented as a proof of the concept.

PyVCI: A flexible open-source code for calculating accurate molecular infrared spectra

NASA Astrophysics Data System (ADS)

Sibaev, Marat; Crittenden, Deborah L.

2016-06-01

The PyVCI program package is a general purpose open-source code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and vibrational configuration interaction (VCI) algorithms, implemented primarily in Python for accessibility but with time-consuming routines written in C. Coriolis coupling terms may be optionally included in the vibrational Hamiltonian. Non-negligible VCI matrix elements are stored in sparse matrix format to alleviate the diagonalization problem. CPU and memory requirements may be further controlled by algorithmic choices and/or numerical screening procedures, and recommended values are established by benchmarking using a test set of 44 molecules for which accurate analytical potential energy surfaces are available. Force fields in normal mode coordinates are obtained from the PyPES library of high quality analytical potential energy surfaces (to 6th order) or by numerical differentiation of analytic second derivatives generated using the GAMESS quantum chemical program package (to 4th order).

A study of the eigenvectors of the vibrational modes in crystalline cytidine via high-pressure Raman spectroscopy.

PubMed

Lee, Scott A; Pinnick, David A; Anderson, A

2015-01-01

Raman spectroscopy has been used to study the eigenvectors and eigenvalues of the vibrational modes of crystalline cytidine at 295 K and high pressures by evaluating the logarithmic derivative of the vibrational frequency ω with respect to pressure P: [Formula: see text]. Crystalline samples of molecular materials have strong intramolecular bonds and weak intermolecular bonds. This hierarchy of bonding strengths causes the vibrational optical modes localized within a molecular unit ("internal" modes) to be relatively high in frequency while the modes in which the molecular units vibrate against each other ("external" modes) have relatively low frequencies. The value of the logarithmic derivative is a useful diagnostic probe of the nature of the eigenvector of the vibrational modes because stretching modes (which are predominantly internal to the molecule) have low logarithmic derivatives while external modes have higher logarithmic derivatives. In crystalline cytidine, the modes at 85.8, 101.4, and 110.6 cm(-1) are external in which the molecules of the unit cell vibrate against each other in either translational or librational motions (or some linear combination thereof). All of the modes above 320 cm(-1) are predominantly internal stretching modes. The remaining modes below 320 cm(-1) include external modes and internal modes, mostly involving either torsional or bending motions of groups of atoms within a molecule.

Sound radiation modes of cylindrical surfaces and their application to vibro-acoustics analysis of cylindrical shells

NASA Astrophysics Data System (ADS)

Sun, Yao; Yang, Tiejun; Chen, Yuehua

2018-06-01

In this paper, sound radiation modes of baffled cylinders have been derived by constructing the radiation resistance matrix analytically. By examining the characteristics of sound radiation modes, it is found that radiation coefficient of each radiation mode increases gradually with the increase of frequency while modal shapes of sound radiation modes of cylindrical shells show a weak dependence upon frequency. Based on understandings on sound radiation modes, vibro-acoustics behaviors of cylindrical shells have been analyzed. The vibration responses of cylindrical shells are described by modified Fourier series expansions and solved by Rayleigh-Ritz method involving Flügge shell theory. Then radiation efficiency of a resonance has been determined by examining whether the vibration pattern is in correspondence with a sound radiation mode possessing great radiation efficiency. Furthermore, effects of thickness and boundary conditions on sound radiation of cylindrical shells have been investigated. It is found that radiation efficiency of thicker shells is greater than thinner shells while shells with a clamped boundary constraint radiate sound more efficiently than simply supported shells under thin shell assumption.

Interfacial instabilities in vibrated fluids

NASA Astrophysics Data System (ADS)

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 that leads to splitting (fluid separation). We investigate the interaction of these prominent interfacial instabilities in the absence of gravity, concentrating on harmonically vibrated rectangular containers of fluid. We compare vibroequilibria theory with direct numerical simulations and consider the effect of surfaces waves, which can excite sloshing motion of the vibroequilibria. We systematically investigate the saddle-node bifurcation experienced by a symmetric singly connected vibroequilibria solution, for sufficiently deep containers, as forcing is increased. Beyond this instability, the fluid rapidly separates into (at least) two distinct masses. Pronounced hysteresis is associated with this transition, even in the presence of gravity. The interaction of vibroequilibria and frozen waves is investigated in two-fluid systems. Preparations for a parabolic flight experiment on fluids vibrated at high frequencies are discussed.

Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

PubMed Central

2018-01-01

In this work, mid-infrared (mid-IR), far-IR, and Raman spectra are presented for the distinct (meta)stable phases of the flexible metal–organic framework MIL-53(Al). Static density functional theory (DFT) simulations are performed, allowing for the identification of all IR-active modes, which is unprecedented in the low-frequency region. A unique vibrational fingerprint is revealed, resulting from aluminum-oxide backbone stretching modes, which can be used to clearly distinguish the IR spectra of the closed- and large-pore phases. Furthermore, molecular dynamics simulations based on a DFT description of the potential energy surface enable determination of the theoretical Raman spectrum of the closed- and large-pore phases for the first time. An excellent correspondence between theory and experiment is observed. Both the low-frequency IR and Raman spectra show major differences in vibrational modes between the closed- and large-pore phases, indicating changes in lattice dynamics between the two structures. In addition, several collective modes related to the breathing mechanism in MIL-53(Al) are identified. In particular, we rationalize the importance of the trampoline-like motion of the linker for the phase transition. PMID:29449906

Electronic and Vibrational Spectra of InP Quantum Dots Formed by Sequential Ion Implantation

NASA Technical Reports Server (NTRS)

Hall, C.; Mu, R.; Tung, Y. S.; Ueda, A.; Henderson, D. O.; White, C. W.

1997-01-01

We have performed sequential ion implantation of indium and phosphorus into silica combined with controlled thermal annealing to fabricate InP quantum dots in a dielectric host. Electronic and vibrational spectra were measured for the as-implanted and annealed samples. The annealed samples show a peak in the infrared spectra near 320/cm which is attributed to a surface phonon mode and is in good agreement with the value calculated from Frolich's theory of surface phonon polaritons. The electronic spectra show the development of a band near 390 nm that is attributed to quantum confined InP.

Inelastic vibrational bulk and surface losses of swift electrons in ionic nanostructures

NASA Astrophysics Data System (ADS)

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.

A simulation of atomic force microscope microcantilever in the tapping mode utilizing couple stress theory.

PubMed

Abbasi, Mohammad

2018-04-01

The nonlinear vibration behavior of a Tapping mode atomic force microscopy (TM-AFM) microcantilever under acoustic excitation force has been modeled and investigated. In dynamic AFM, the tip-surface interactions are strongly nonlinear, rapidly changing and hysteretic. First, the governing differential equation of motion and boundary conditions for dynamic analysis are obtained using the modified couple stress theory. Afterwards, closed-form expressions for nonlinear frequency and effective nonlinear damping ratio are derived utilizing perturbation method. The effect of tip connection position on the vibration behavior of the microcantilever are also analyzed. The results show that nonlinear frequency is size dependent. According to the results, an increase in the equilibrium separation between the tip and the sample surface reduces the overall effect of van der Waals forces on the nonlinear frequency, but its effect on the effective nonlinear damping ratio is negligible. The results also indicate that both the change in the distance between tip and cantilever free end and the reduction of tip radius have significant effects on the accuracy and sensitivity of the TM-AFM in the measurement of surface forces. The hysteretic behavior has been observed in the near resonance frequency response due to softening and hardening of the forced vibration response. Copyright © 2018 Elsevier Ltd. All rights reserved.

Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity.

PubMed

Tao, Yunwen; Zou, Wenli; Cremer, Dieter; Kraka, Elfi

2018-03-05

Using catastrophe theory and the concept of a mutation path, an algorithm is developed that leads to the direct correlation of the normal vibrational modes of two structurally related molecules. The mutation path is defined by weighted incremental changes in mass and geometry of the molecules in question, which are successively applied to mutate a molecule into a structurally related molecule and thus continuously converting their normal vibrational spectra from one into the other. Correlation diagrams are generated that accurately relate the normal vibrational modes to each other by utilizing mode-mode overlap criteria and resolving allowed and avoided crossings of vibrational eigenstates. The limitations of normal mode correlation, however, foster the correlation of local vibrational modes, which offer a novel vibrational measure of similarity. It will be shown how this will open new avenues for chemical studies. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Interaction of proflavine with DNA studied by colloid surface enhanced resonance Raman spectroscopy

NASA Astrophysics Data System (ADS)

Koglin, E.; Séquaris, J.-M.

1986-03-01

The interaction of the mutagenic highly fluourescing proflavine (3,6-diaminoacridine: PF) dye with calf thymus DNA has been studied by Surface Enhanced Resonance Raman Scattering (SERRS). Since the Ag-colloids almost completely quenche the strong fluorescence it is possible to obtain excellent vibrational spectra in a wide frequency range providing valuable information about the intercalation. The intercalation does not affect the vibrational frequencies of the proflavine dye. On the other hand, intensity changes are observed in some of the ring- and NH 2-modes of proflavine upon intercalation. This Raman hypochromism is characteristic for ring stacking interactions and in the SERRS spetroscopy for an additional effects of the dye orientation to the surface.

Vibrational energy transport in acetylbenzonitrile described by an ab initio-based quantum tier model

NASA Astrophysics Data System (ADS)

Fujisaki, Hiroshi; Yagi, Kiyoshi; Kikuchi, Hiroto; Takami, Toshiya; Stock, Gerhard

2017-01-01

Performing comprehensive quantum-chemical calculations, a vibrational Hamiltonian of acetylbenzonitrile is constructed, on the basis of which a quantum-mechanical "tier model" is developed that describes the vibrational dynamics following excitation of the CN stretch mode. Taking into account 36 vibrational modes and cubic and quartic anharmonic couplings between up to three different modes, the tier model calculations are shown to qualitatively reproduce the main findings of the experiments of Rubtsov and coworkers (2011), including the energy relaxation of the initially excited CN mode and the structure-dependent vibrational transport. Moreover, the calculations suggest that the experimentally measured cross-peak among the CN and CO modes does not correspond to direct excitation of the CO normal mode but rather reflects excited low-frequency vibrations that anharmonically couple to the CO mode. Complementary quasiclassical trajectory calculations are found to be in good overall agreement with the quantum calculations.

Phonon dispersion on Ag (100) surface: A modified analytic embedded atom method study

NASA Astrophysics Data System (ADS)

Xiao-Jun, Zhang; Chang-Le, Chen

2016-01-01

Within the harmonic approximation, the analytic expression of the dynamical matrix is derived based on the modified analytic embedded atom method (MAEAM) and the dynamics theory of surface lattice. The surface phonon dispersions along three major symmetry directions , and X¯M¯ are calculated for the clean Ag (100) surface by using our derived formulas. We then discuss the polarization and localization of surface modes at points X¯ and M¯ by plotting the squared polarization vectors as a function of the layer index. The phonon frequencies of the surface modes calculated by MAEAM are compared with the available experimental and other theoretical data. It is found that the present results are generally in agreement with the referenced experimental or theoretical results, with a maximum deviation of 10.4%. The agreement shows that the modified analytic embedded atom method is a reasonable many-body potential model to quickly describe the surface lattice vibration. It also lays a significant foundation for studying the surface lattice vibration in other metals. Project supported by the National Natural Science Foundation of China (Grant Nos. 61471301 and 61078057), the Scientific Research Program Funded by Shaanxi Provincial Education Department, China (Grant No. 14JK1301), and the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20126102110045).

Hybrid PD and effective multi-mode positive position feedback control for slewing and vibration suppression of a smart flexible manipulator

NASA Astrophysics Data System (ADS)

Lou, Jun-qiang; Wei, Yan-ding; Yang, Yi-ling; Xie, Feng-ran

2015-03-01

A hybrid control strategy for slewing and vibration suppression of a smart flexible manipulator is presented in this paper. It consists of a proportional derivative controller to realize motion control, and an effective multi-mode positive position feedback (EMPPF) controller to suppress the multi-mode vibration. Rather than treat each mode equally as the standard multi-mode PPF, the essence of the EMPPF is that control forces of different modes are applied according to the mode parameters of the respective modes, so the vibration modes with less vibration energy receive fewer control forces. Stability conditions for the close loop system are established through stability analysis. Optimal parameters of the EMPPF controller are obtained using the method of root locus analysis. The performance of the proposed strategy is demonstrated by simulation and experiments. Experimental results show that the first two vibration modes of the manipulator are effectively suppressed. The setting time of the setup descends approximately 55%, reaching 3.12 s from 5.67 s.

Vibration Analysis of Composite Laminate Plate Excited by Piezoelectric Actuators

PubMed Central

Her, Shiuh-Chuan; Lin, Chi-Sheng

2013-01-01

Piezoelectric materials can be used as actuators for the active vibration control of smart structural systems. In this work, piezoelectric patches are surface bonded to a composite laminate plate and used as vibration actuators. A static analysis based on the piezoelectricity and elasticity is conducted to evaluate the loads induced by the piezoelectric actuators to the host structure. The loads are then employed to develop the vibration response of a simply supported laminate rectangular plate excited by piezoelectric patches subjected to time harmonic voltages. An analytical solution of the vibration response of a simply supported laminate rectangular plate under time harmonic electrical loading is obtained and compared with finite element results to validate the present approach. The effects of location and exciting frequency of piezoelectric actuators on the vibration response of the laminate plate are investigated through a parametric study. Numerical results show that modes can be selectively excited, leading to structural vibration control. PMID:23529121

Tetracyanoethylene oxide-functionalized graphene and graphite characterized by Raman and Auger spectroscopy

DOE PAGES

Frolova, Liliya V.; Magedov, Igor V.; Harper, Aaron; ...

2014-09-28

The tetracyanoethylene oxide (TCNEO) functionalization of chemical vapor deposition grown large area graphene and graphite was performed using reaction of TCNEO with carbon surface in chlorobenzene. The successful functionalization has been confirmed by Raman and Auger spectroscopy, and by numerical modeling of the structure and vibrational modes of TCNEO-functionalized graphene. Raman spectra of TCNEO-functionalized graphene and graphite show several groups of lines corresponding to vibrations of attached carbonyl ylide. Lastly, one of key signatures of TCNEO attachment is the high intensity Raman band at ~1450 cm ₋1, which represents the C-C=C in plane vibrations in functionalization-distorted graphene. We find Ramanmore » spectra indicate the existence of central (pristine) attachment of TCNEO to graphene surface.« less

Method of multi-mode vibration control for the carbody of high-speed electric multiple unit trains

NASA Astrophysics Data System (ADS)

Gong, Dao; Zhou, Jinsong; Sun, Wenjing; Sun, Yu; Xia, Zhanghui

2017-11-01

A method of multi-mode vibration control for the carbody of high-speed electric multiple unit (EMU) trains by using the onboard and suspended equipments as dynamic vibration absorbers (DVAs) is proposed. The effect of the multi-mode vibration on the ride quality of a high-speed EMU train was studied, and the target modes of vibration control were determined. An equivalent mass identification method was used to determine the equivalent mass for the target modes at the device installation positions. To optimize the vibration acceleration response of the carbody, the natural frequencies and damping ratios of the lateral and vertical vibration were designed based on the theory of dynamic vibration absorption. In order to realize the optimized design values of the natural frequencies for the lateral and vertical vibrations simultaneously, a new type of vibration absorber was designed in which a belleville spring and conventional rubber parts are connected in parallel. This design utilizes the negative stiffness of the belleville spring. Results show that, as compared to rigid equipment connections, the proposed method effectively reduces the multi-mode vibration of a carbody in a high-speed EMU train, thereby achieving the control objectives. The ride quality in terms of the lateral and vertical vibration of the carbody is considerably improved. Moreover, the optimal value of the damping ratio is effective in dissipating the vibration energy, which reduces the vibration of both the carbody and the equipment.

Molecular vibrational energy flow

NASA Astrophysics Data System (ADS)

Gruebele, M.; Bigwood, R.

This article reviews some recent work in molecular vibrational energy flow (IVR), with emphasis on our own computational and experimental studies. We consider the problem in various representations, and use these to develop a family of simple models which combine specific molecular properties (e.g. size, vibrational frequencies) with statistical properties of the potential energy surface and wavefunctions. This marriage of molecular detail and statistical simplification captures trends of IVR mechanisms and survival probabilities beyond the abilities of purely statistical models or the computational limitations of full ab initio approaches. Of particular interest is IVR in the intermediate time regime, where heavy-atom skeletal modes take over the IVR process from hydrogenic motions even upon X H bond excitation. Experiments and calculations on prototype heavy-atom systems show that intermediate time IVR differs in many aspects from the early stages of hydrogenic mode IVR. As a result, IVR can be coherently frozen, with potential applications to selective chemistry.

Largely reduced grid densities in a vibrational self-consistent field treatment do not significantly impact the resultingwavenumbers.

PubMed

Lutz, Oliver M D; Rode, Bernd M; Bonn, Günther K; Huck, Christian W

2014-12-17

Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates to what extent the grid density of the VSCF's underlying potential energy surface can be reduced without sacrificing accuracy of the resulting wavenumbers. Including single-mode and pair contributions, a reduction to eight points per mode did not introduce a significant deviation but improved the computational efficiency by a factor of four. A mean unsigned deviation of 1.3% from the experiment could be maintained for the fifteen molecules under investigation and the approach was found to be applicable to rigid, semi-rigid and soft vibrational problems likewise. Deprotonated phosphoserine, stabilized by two intramolecular hydrogen bonds, was investigated as an exemplary application.

Aeroelastic Model of Vocal-Fold Vibrating Element for Studying the Phonation Threshold

NASA Astrophysics Data System (ADS)

Horáček, J.; Švec, J. G.

2002-10-01

An original theoretical model for vibration onset of the vocal folds in the air-flow coming from the human subglottal tract is designed, which allows studying the influence of the physical properties of the vocal folds (e.g., geometrical shape, mass, viscosity) on their vibration characteristics (such as the natural frequencies, mode shapes of vibration and the thresholds of instability). The mathematical model of the vocal fold is designed as a simplified dynamic system of two degrees of freedom (rotation and translation) vibrating on an elastic foundation in the wall of a channel conveying air. An approximate unsteady one-dimensional flow theory for the inviscid incompressible fluid is presented for the phonatory air-flow. A generally defined shape of the vocal-fold surface is considered for expressing the unsteady aerodynamic forces in the glottis. The parameters of the mechanical part of the model, i.e., the mass, stiffness and damping matrices, are related to the geometry and material density of the vocal folds as well as to the fundamental natural frequency and damping known from experiments. The coupled numerical solution yields the vibration characteristics (natural frequencies, damping and mode shapes of vibration), including the instability thresholds of the aeroelastic system. The vibration characteristics obtained from the coupled numerical solution of the system appear to be in reasonable qualitative agreement with the physiological data and clinical observations. The model is particularly suitable for studying the phonation threshold, i.e., the onset of vibration of the vocal folds.

Fatigue failure of pb-free electronic packages under random vibration loads

NASA Astrophysics Data System (ADS)

Saravanan, S.; Prabhu, S.; Muthukumar, R.; Gowtham Raj, S.; Arun Veerabagu, S.

2018-03-01

The electronic equipment are used in several fields like, automotive, aerospace, consumer goods where they are subjected to vibration loads leading to failure of solder joints used in these equipment. This paper presents a methodology to predict the fatigue life of Pb-free surface mounted BGA packages subjected to random vibrations. The dynamic characteristics of the PCB, such as the natural frequencies, mode shapes and damping ratios were determined. Spectrum analysis was used to determine the stress response of the critical solder joint and the cumulative fatigue damage accumulated by the solder joint for a specific duration was determined.

A surface phase transition of supported gold nanoparticles.

PubMed

Plech, Anton; Cerna, Roland; Kotaidis, Vassilios; Hudert, Florian; Bartels, Albrecht; Dekorsy, Thomas

2007-04-01

A thermal phase transition has been resolved in gold nanoparticles supported on a surface. By use of asynchronous optical sampling with coupled femtosecond oscillators, the Lamb vibrational modes could be resolved as a function of annealing temperature. At a temperature of 104 degrees C the damping rate and phase changes abruptly, indicating a structural transition in the particle, which is explained as the onset of surface melting.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patsha, Avinash, E-mail: avinash.phy@gmail.com, E-mail: dhara@igcar.gov.in; Dhara, Sandip; Tyagi, A. K.

The localized effect of impurities in single GaN nanowires in the sub-diffraction limit is reported using the study of lattice vibrational modes in the evanescent field of Au nanoparticle assisted tip enhanced Raman spectroscopy (TERS). GaN nanowires with the O impurity and the Mg dopants were grown by the chemical vapor deposition technique in the catalyst assisted vapor-liquid-solid process. Symmetry allowed Raman modes of wurtzite GaN are observed for undoped and doped nanowires. Unusually very strong intensity of the non-zone center zone boundary mode is observed for the TERS studies of both the undoped and the Mg doped GaN singlemore » nanowires. Surface optical mode of A{sub 1} symmetry is also observed for both the undoped and the Mg doped GaN samples. A strong coupling of longitudinal optical (LO) phonons with free electrons, however, is reported only in the O rich single nanowires with the asymmetric A{sub 1}(LO) mode. Study of the local vibration mode shows the presence of Mg as dopant in the single GaN nanowires.« less

p-Type dopant incorporation and surface charge properties of catalyst-free GaN nanowires revealed by micro-Raman scattering and X-ray photoelectron spectroscopy.

PubMed

Wang, Q; Liu, X; Kibria, M G; Zhao, S; Nguyen, H P T; Li, K H; Mi, Z; Gonzalez, T; Andrews, M P

2014-09-07

Micro-Raman scattering and X-ray photoelectron spectroscopy were employed to investigate Mg-doped GaN nanowires. With the increase of Mg doping level, pronounced Mg-induced local vibrational modes were observed. The evolution of longitudinal optical phonon-plasmon coupled mode, together with detailed X-ray photoelectron spectroscopy studies, show that the near-surface region of nanowires can be transformed from weakly n-type to p-type with the increase of Mg doping.

Membrane Vibration Tests Using Surface-Bonded Piezoelectric Patch Actuation

NASA Technical Reports Server (NTRS)

Gasper, James L.; Pappa, Richard S.

2003-01-01

This paper describes the status of on-going work at the NASA Langley Research Center to measure the dynamics of thin membranes. The test article is a one-meter square pre-tensioned Kapton membrane that incorporates small surface-bonded piezoelectric patches strategically positioned to excite many modes. It is shown that PVDF (polyvinylidene fluoride) and MFC (macro fiber composite) piezoelectric patch actuators provide adequate excitation energy to obtain modal frequencies and mode shapes. Results from modal tests performed on the membrane using piezoelectric patches of different sizes and positions are discussed.

Diffuse Vibrational Signature of a Single Proton Embedded in the Oxalate Scaffold, HO2CCO2(-).

PubMed

Wolke, Conrad T; DeBlase, Andrew F; Leavitt, Christopher M; McCoy, Anne B; Johnson, Mark A

2015-12-31

To understand how the D2d oxalate scaffold (C2O4)(2-) distorts upon capture of a proton, we report the vibrational spectra of the cryogenically cooled HO2CCO2(-) anion and its deuterated isotopologue DO2CCO2(-). The transitions associated with the skeletal vibrations and OH bending modes are sharp and are well described by inclusion of cubic terms in the normal mode expansion of the potential surface through an extended Fermi resonance analysis. The ground state structure features a five-membered ring with an asymmetric intramolecular proton bond. The spectral signatures of the hydrogen stretches, on the contrary, are surprisingly diffuse, and this behavior is not anticipated by the extended Fermi scheme. We trace the diffuse bands to very strong couplings between the high-frequency OH-stretch and the low-frequency COH bends as well as heavy particle skeletal deformations. A simple vibrationally adiabatic model recovers this breadth of oscillator strength as a 0 K analogue of the motional broadening commonly used to explain the diffuse spectra of H-bonded systems at elevated temperatures, but where these displacements arise from the configurations present at the vibrational zero-point level.

Multivariate frequency domain analysis of protein dynamics

NASA Astrophysics Data System (ADS)

Matsunaga, Yasuhiro; Fuchigami, Sotaro; Kidera, Akinori

2009-03-01

Multivariate frequency domain analysis (MFDA) is proposed to characterize collective vibrational dynamics of protein obtained by a molecular dynamics (MD) simulation. MFDA performs principal component analysis (PCA) for a bandpass filtered multivariate time series using the multitaper method of spectral estimation. By applying MFDA to MD trajectories of bovine pancreatic trypsin inhibitor, we determined the collective vibrational modes in the frequency domain, which were identified by their vibrational frequencies and eigenvectors. At near zero temperature, the vibrational modes determined by MFDA agreed well with those calculated by normal mode analysis. At 300 K, the vibrational modes exhibited characteristic features that were considerably different from the principal modes of the static distribution given by the standard PCA. The influences of aqueous environments were discussed based on two different sets of vibrational modes, one derived from a MD simulation in water and the other from a simulation in vacuum. Using the varimax rotation, an algorithm of the multivariate statistical analysis, the representative orthogonal set of eigenmodes was determined at each vibrational frequency.

Anharmonic vibrational spectra and mode-mode couplings analysis of 2-aminopyridine

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Alam, Mohammad Jane; Afroz, Ziya; Bhat, Sheeraz Ahmad; Ahmad, Shabbir

2018-01-01

Vibrational spectra of 2-aminopyridine (2AP) have been analyzed using the vibrational self-consistence field theory (VSCF), correlated corrected vibrational self-consistence field theory (CC-VSCF) and vibrational perturbation theory (VPT2) at B3LYP/6-311G(d,p) framework. The mode-mode couplings affect the vibrational frequencies and intensities. The coupling integrals between pairs of normal modes have been obtained on the basis of quartic force field (2MR-QFF) approximation. The overtone and combination bands are also assigned in the FTIR spectrum with the help of anharmonic calculation at VPT2 method. A statistical analysis of deviations shows that estimated anharmonic frequencies are closer to the experiment over harmonic approximation. Furthermore, the anharmonic correction has also been carried out for the dimeric structure of 2AP. The fundamental vibration bands have been assigned on the basis of potential energy distribution (PED) and visual look over the animated modes. Other important molecular properties such as frontier molecular orbitals and molecular electrostatics potential mapping have also been analyzed.

Temperature dependent of IVR investigated by steady-state and time-frequency resolved CARS for liquid nitrobenzene and nitromethane

NASA Astrophysics Data System (ADS)

Yang, Yanqiang; Zhu, Gangbei; Yan, Lin; Liu, Xiaosong; Yang's Ultrafast Spectroscopy Group Team

2017-06-01

Intramolecular vibrational energy redistribution (IVR) is important process in thermal decomposition, shock chemistry and photochemistry. Anti-Stokes Raman scattering is sensitive to the vibrational population in excited states because only vibrational excited states are responsible to the anti-Stokes Raman scattering, does not vibrational ground states. In this report, steady-state anti-Stokes Raman spectroscopy and broad band ultrafast coherent anti-Stokes Raman scattering (CARS) are performed. The steady-state anti-Stokes Raman spectroscopy shows temperature dependent of vibrational energy redistribution in vibrational excited-state molecule, and reveal that, in liquid nitrobenzene, with temperature increasing, vibrational energy is mainly redistributed in NO2 symmetric stretching mode, and phenyl ring stretching mode of νCC. For liquid nitromethane, it is found that, with temperature increasing, vibrational energy concentrate in CN stretching mode and methyl umbrella vibrational mode. In the broad band ultrafast CARS experiment, multiple vibrational modes are coherently excited to vibrational excited states, and the time-frequency resolved CARS spectra show the coincident IVR processes. This work is supported by the National Natural Science Foundation of China (Grant Numbers 21673211 and 11372053), and the Science Challenging Program (Grant Number JCKY2016212A501).

Landslide on comets as a result of impacts

NASA Astrophysics Data System (ADS)

Czechowski, Leszek

2016-04-01

Introduction: Landslides were observed on a few comet's nuclei, e.g. [1], [2]. The mechanism of their origin is not obvious because of very low gravity. According to [2] fluidization and multiphase transport of cometary material could be an explanation. We consider another option, namely, earthquakes resulted from meteoroids impacts as a trigging mechanism. Material of comets: Comets nuclei are believed to built of soft materials like snow and dust. The recent landing of Philae on the comet 67P/Czuriumow-Gierasimienko indicates a different situation. According to [1]: "thermal probe did not fully penetrate the near-surface layers, suggesting a local resistance of the ground to penetration of >4 megapascals, equivalent to >2 megapascal uniaxial compressive strength". Here we assume that elastic properties of comet's nuclei could be similar to elastic properties of dry snow, namely Young modulus is assumed to be 106 - 108Pa, see [3] and [4]. The model and results: We consider cometary nucleus in the shape of two spheres (with radius 1400 m each) connected by a cylinder (with radius of 200 m and length of 200 m). Density is 470 kg m-3. This shape corresponds approximately to shapes of some comets (e.g. 67P/Churyumov- Gerasimenko [1], 103P/Hartley 2 [5]) A few vibration modes of such body are possible. In present research we consider 3 modes: bending, lengthening-shortening along axis of symmetry, and torsion. We calculated periods of basic oscillation in each of these modes for different values of Young modulus - Table 1. Table 1 Basic results of calculations Young modulus [MPa]Periods [s] of vibrationMaximum acceleration [m s-2] 4 110 - 950 0.0001- 0.0004 40 38 - 290 0.0004- 0.0014 400 12 - 92 0.0012- 0.0045 Rotation and nutation: the impact results in changing of rotation of the comet. In general, the vector of angular velocity will be a subject to nutation that results in changing of centrifugal force, and consequently could be an additional factor triggering landslides. Discussion: Let assume that the comet are hit by small meteoroid of the mass of 1 kg and velocity 20 km s-1. The mode of excited vibrations and their amplitudes depends on many factors. Of course, the energy of vibration cannot exceed energy released during impact. Generally a few modes of vibration are excited but for some special place of impact and the special velocity vector of the impactor one mode could take most of the energy and this mode will prevail. In calculations for Table 1 we assume that only one mode is generated. The maximum values of acceleration of the surface resulting from the impact are given in Table 1. The acceleration of the cometary surface could be vertical, horizontal or inclined with respect to local gravity or local normal to the surface. Note that acceleration is often higher than acceleration of the gravity of the comet. Consequently, the vibrations could throw loose material into space that could lead to massive instability of loose material, i.e. to landslides. It could be alternative mechanism to that presented in [2] (i.e. fluidization). Acknowledgement: The research is partly supported by Polish National Science Centre NCN) (decision 2014/15/B/ST 10/02117) References [1] T. Spohn, et al. (2015) Thermal and mechanical properties of the near-surface layers of comet 67P/Churyumov- Gerasimenko. Science 31 July 2015: Vol. 349 no. 6247 DOI: 10.1126/science.aab0464 [2] Belton M. J.S., Melosh J. (2009). Fluidization and multiphase transport of particulate cometary material as an explanation of the smooth terrains and repetitive outbursts on 9P/Tempel 1. Icarus 200 (2009) 280-291 [3] Reuter B. (2013) On how to measure snow mechanical properties relevant to slab avalanche release. International Snow Science Workshop Grenoble - Chamonix Mont-Blanc - 2013 007 [4] Ball A.J. (1997) Ph. D. Thesis: Measuring Physical Properties at the Surface of a Comet Nucleus, Univ.of Kent U.K. [5] Thomas P.C. et al.(2013) Shape, density, and geology of the nucleus of Comet 103P/Hartley 2. Icarus 222 (2013) 550-558

Mechanisms of Coupled Vibrational Relaxation and Dissociation in Carbon Dioxide.

PubMed

Armenise, Iole; Kustova, Elena

2018-05-21

A complete vibrational state-specific kinetic scheme describing dissociating carbon dioxide mixtures is proposed. CO 2 symmetric, bending and asymmetric vibrations and dissociation-recombination are strongly coupled through inter-mode vibrational energy transfers. Comparative study of state-resolved rate coefficients is carried out; the effect of different transitions may vary considerably with temperature. A non-equilibrium 1-D boundary layer flow typical to hypersonic planetary entry is studied in the state-to-state approach. To assess the sensitivity of fluid-dynamic variables and heat transfer to various vibrational transitions and chemical reactions, corresponding processes are successively included to the kinetic scheme. It is shown that vibrational-translational (VT) transitions in the symmetric and asymmetric modes do not alter the flow and can be neglected whereas the VT 2 exchange in the bending mode is the main channel of vibrational relaxation. Inter-mode vibrational exchanges affect the flow implicitly, through energy redistribution enhancing VT relaxation; the dominating role belongs to near-resonant transitions between symmetric and bending modes as well as between CO molecules and CO 2 asymmetric mode. Strong coupling between VT 2 relaxation and chemical reactions is emphasized. While vibrational distributions and average vibrational energy show strong dependence on the kinetic scheme, the heat flux is more sensitive to chemical reactions.

Multi-objective optimization of piezoelectric circuitry network for mode delocalization and suppression of bladed disk

NASA Astrophysics Data System (ADS)

Yoo, David; Tang, J.

2017-04-01

Since weakly-coupled bladed disks are highly sensitive to the presence of uncertainties, they can easily undergo vibration localization. When vibration localization occurs, vibration modes of bladed disk become dramatically different from those under the perfectly periodic condition, and the dynamic response under engine-order excitation is drastically amplified. In previous studies, it is investigated that amplified vibration response can be suppressed by connecting piezoelectric circuitry into individual blades to induce the damped absorber effect, and localized vibration modes can be alleviated by integrating piezoelectric circuitry network. Delocalization of vibration modes and vibration suppression of bladed disk, however, require different optimal set of circuit parameters. In this research, multi-objective optimization approach is developed to enable finding the best circuit parameters, simultaneously achieving both objectives. In this way, the robustness and reliability in bladed disk can be ensured. Gradient-based optimizations are individually developed for mode delocalization and vibration suppression, which are then integrated into multi-objective optimization framework.

Blind identification of full-field vibration modes of output-only structures from uniformly-sampled, possibly temporally-aliased (sub-Nyquist), video measurements

NASA Astrophysics Data System (ADS)

Yang, Yongchao; Dorn, Charles; Mancini, Tyler; Talken, Zachary; Nagarajaiah, Satish; Kenyon, Garrett; Farrar, Charles; Mascareñas, David

2017-03-01

Enhancing the spatial and temporal resolution of vibration measurements and modal analysis could significantly benefit dynamic modelling, analysis, and health monitoring of structures. For example, spatially high-density mode shapes are critical for accurate vibration-based damage localization. In experimental or operational modal analysis, higher (frequency) modes, which may be outside the frequency range of the measurement, contain local structural features that can improve damage localization as well as the construction and updating of the modal-based dynamic model of the structure. In general, the resolution of vibration measurements can be increased by enhanced hardware. Traditional vibration measurement sensors such as accelerometers have high-frequency sampling capacity; however, they are discrete point-wise sensors only providing sparse, low spatial sensing resolution measurements, while dense deployment to achieve high spatial resolution is expensive and results in the mass-loading effect and modification of structure's surface. Non-contact measurement methods such as scanning laser vibrometers provide high spatial and temporal resolution sensing capacity; however, they make measurements sequentially that requires considerable acquisition time. As an alternative non-contact method, digital video cameras are relatively low-cost, agile, and provide high spatial resolution, simultaneous, measurements. Combined with vision based algorithms (e.g., image correlation or template matching, optical flow, etc.), video camera based measurements have been successfully used for experimental and operational vibration measurement and subsequent modal analysis. However, the sampling frequency of most affordable digital cameras is limited to 30-60 Hz, while high-speed cameras for higher frequency vibration measurements are extremely costly. This work develops a computational algorithm capable of performing vibration measurement at a uniform sampling frequency lower than what is required by the Shannon-Nyquist sampling theorem for output-only modal analysis. In particular, the spatio-temporal uncoupling property of the modal expansion of structural vibration responses enables a direct modal decoupling of the temporally-aliased vibration measurements by existing output-only modal analysis methods, yielding (full-field) mode shapes estimation directly. Then the signal aliasing properties in modal analysis is exploited to estimate the modal frequencies and damping ratios. The proposed method is validated by laboratory experiments where output-only modal identification is conducted on temporally-aliased acceleration responses and particularly the temporally-aliased video measurements of bench-scale structures, including a three-story building structure and a cantilever beam.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matanovic, Ivana; Atanassov, Plamen; Kiefer, Boris

The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energymore » for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of 22.62 and 21.1% for the NAN stretching and RhAH stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the RhAH and NAN stretching modes from the bulk phonons and by solving one- and two-dimensional Schr€odinger equation associated with the RhAH, RhAN, and NAN potential energy we calculated the anharmonic correction for NAN and RhAH stretching modes as 231 cm21 and 277 cm21 at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments.« less

The Evolution of Ih C_60 Vibrational Modes in Planar Polymerized C_60.

NASA Astrophysics Data System (ADS)

Adams, G. B.; Page, J. B.

2001-03-01

We have used first-principles local-orbital-based molecular dynamics(O.F. Sankey and D.J. Niklewski, Phys. Rev. B40), 3979 (1989). to simulate a wide variety of planar polymers of C_60, including the orthorhombic (O), tetrahedral (T), and rhombohedral (R) polymers which have been reported experimentally. It has been customary to assume that the vibrational modes of the polymers are moderately perturbed Ih C_60 vibrational modes.(See, for example V.A. Davydov et al.), Phys. Rev. B61, 11936 (2000) or V.C. Long et al., Phys. Rev. B 61, 13191 (2000). To test this assumption, we have expanded the polymer vibrational eigenvectors in the eigenvectors of Ih C_60, thus determining quantitatively the percentage contribution of each Ih C_60 mode to each polymer vibrational mode. We find that for many polymer modes the assumption is not justified. We report our results for selected Raman- and IR-active vibrational modes of the observed polymers.

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheng, Xiaolu; Steele, Ryan P., E-mail: ryan.steele@utah.edu

This article presents a general computational approach for efficient simulations of anharmonic vibrational spectra in chemical systems. An automated local-mode vibrational approach is presented, which borrows techniques from localized molecular orbitals in electronic structure theory. This approach generates spatially localized vibrational modes, in contrast to the delocalization exhibited by canonical normal modes. The method is rigorously tested across a series of chemical systems, ranging from small molecules to large water clusters and a protonated dipeptide. It is interfaced with exact, grid-based approaches, as well as vibrational self-consistent field methods. Most significantly, this new set of reference coordinates exhibits a well-behavedmore » spatial decay of mode couplings, which allows for a systematic, a priori truncation of mode couplings and increased computational efficiency. Convergence can typically be reached by including modes within only about 4 Å. The local nature of this truncation suggests particular promise for the ab initio simulation of anharmonic vibrational motion in large systems, where connection to experimental spectra is currently most challenging.« less

Effective representation of amide III, II, I, and A modes on local vibrational modes: Analysis of ab initio quantum calculation results.

PubMed

Hahn, Seungsoo

2016-10-28

The Hamiltonian matrix for the first excited vibrational states of a protein can be effectively represented by local vibrational modes constituting amide III, II, I, and A modes to simulate various vibrational spectra. Methods for obtaining the Hamiltonian matrix from ab initio quantum calculation results are discussed, where the methods consist of three steps: selection of local vibrational mode coordinates, calculation of a reduced Hessian matrix, and extraction of the Hamiltonian matrix from the Hessian matrix. We introduce several methods for each step. The methods were assessed based on the density functional theory calculation results of 24 oligopeptides with four different peptide lengths and six different secondary structures. The completeness of a Hamiltonian matrix represented in the reduced local mode space is improved by adopting a specific atom group for each amide mode and reducing the effect of ignored local modes. The calculation results are also compared to previous models using C=O stretching vibration and transition dipole couplings. We found that local electric transition dipole moments of the amide modes are mainly bound on the local peptide planes. Their direction and magnitude are well conserved except amide A modes, which show large variation. Contrary to amide I modes, the vibrational coupling constants of amide III, II, and A modes obtained by analysis of a dipeptide are not transferable to oligopeptides with the same secondary conformation because coupling constants are affected by the surrounding atomic environment.

Fatigue study and improve reliability of cantilever type micro piezoelectric energy harvesters reinforced with flexible adhesive conductive tape

NASA Astrophysics Data System (ADS)

Lin, T. K.; Hsieh, Y. C.; Chen, C. T.; Chen, J. J.; Wu, W. J.

2016-04-01

Cantilever type piezoelectric energy harvester (PEH) is widely adopted in the design of vibration energy harvesters because of simple, effective and easy to fabricate. When the PEH is working under excitation of continuous vibration sources, like mounting on motors, reliability and durability is a major concern. The failure mode and fatigue issues will be important design considerations in field applications. Since the largest strain of a cantilever structure is located in the clamping position of fixed end, the location is therefore the weakest point of the structure and the hot zone of mechanical cracks. The failure mode due to fatigue under long time excitation of vibration sources is typically continuously developing small cracks on the piezoelectric PZT films till tearing the surface electrodes and caused open circuit to the output circuitry. Therefore, extending the lifetime with minimize the surface electrodes cracking becomes a key point for field applications. Previously, we focused on the output performance of PEH. At PowerMEMS 2014 [1], we presented a high performance PEH based on PZT thin films fabricated with a homemade PZT deposition equipment on stainless steel substrates. We confirmed that the stainless steel based PEH can generate better output power than silicon based devices under the same vibration excitation levels, and also the stainless based PEH can have longer lifetime when excited at higher vibration levels due to better mechanical strength. In this study, we tried to further reinforce the PEH with a conductive adhesive tape sticking on the surface electrode near the clamping position. We investigated the change of failure mode and mechanical behaviors, including the frequency bandwidth and non-linearity of the piezoelectric energy harvester. The PEH devices was mounted on a shaker for long time testing with vibration frequency set around 120Hz at 0.5g, 0.6g, and 0.7g acceleration vibration levels. The electrodes of the PEH device were cracked after 13 million cycles under 0.5g and 1 million cycles under 0.6g. The PEH has significant output power decreasing after the electrode is cracked and before being fully open circuit. The cracks of stainless steel substrate was also found after 1 million cycles under 0.7g vibration. For the device reinforced with conductive adhesive tape, we can see a steady output without degradation extended to more than 1.5 million cycles under 0.7g vibration. The other interesting finding in this study is with the added damping after adhering the conductive tape, the frequency bandwidth increased from 1.5Hz to 4Hz under 0.5g vibration level while the resonance frequency increased from 105Hz to 128Hz. Moreover, the reinforced devices have much better stability and linearity performance compared with the original devices. All the experimental details and discussion of the flexible conductive adhesive tape reinforced PEH will all be detailed in this paper.

Optimization design of high power ultrasonic circular ring radiator in coupled vibration.

PubMed

Xu, Long; Lin, Shuyu; Hu, Wenxu

2011-10-01

This paper presents a new high power ultrasonic (HPU) radiator, which consists of a transducer, an ultrasonic horn, and a metal circular ring. Both the transducer and horn in longitudinal vibrations are used to drive a metal circular ring in a radial-axial coupled vibration. This coupled vibration cannot only generate ultrasound in both the radial and axial directions, but also focus the ultrasound inside the circular ring. Except for the radial-axial coupled vibration mode, the third longitudinal harmonic vibration mode with relative large vibration amplitude is also detected, which can be used as another operation mode. Overall, the HPU with these two vibration modes should have good potential to be applied in liquid processing, such as sonochemistry, ultrasonic cleaning, and Chinese herbal medicine extraction. Copyright © 2011 Elsevier B.V. All rights reserved.

Excited-State Vibrational Coherence in Perylene Bisimide Probed by Femtosecond Broadband Pump-Probe Spectroscopy.

PubMed

Son, Minjung; Park, Kyu Hyung; Yoon, Min-Chul; Kim, Pyosang; Kim, Dongho

2015-06-18

Broadband laser pulses with ultrashort duration are capable of triggering impulsive excitation of the superposition of vibrational eigenstates, giving rise to quantum beating signals originating from coherent wave packet motions along the potential energy surface. In this work, coherent vibrational wave packet dynamics of an N,N'-bis(2,6-dimethylphenyl)perylene bisimide (DMP-PBI) were investigated by femtosecond broadband pump-probe spectroscopy which features fast and balanced data acquisition with a wide spectral coverage of >200 nm. Clear modulations were observed in the envelope of the stimulated emission decay profiles of DMP-PBI with the oscillation frequencies of 140 and 275 cm(-1). Fast Fourier transform analysis of each oscillatory mode revealed characteristic phase jumps near the maxima of the steady-state fluorescence, indicating that the observed vibrational coherence originates from an excited-state wave packet motion. Quantum calculations of the normal modes at the low-frequency region suggest that low-frequency C-C (C═C) stretching motions accompanied by deformation of the dimethylphenyl substituents are responsible for the manifestation of such coherent wave packet dynamics.

Fiber-Optic Bragg Gratings and Optical Holography Compared as Vibration Detectors

NASA Technical Reports Server (NTRS)

Adamovsky, Grigory

2003-01-01

The NASA Glenn Research Center is interested in determining structural damage in engine components during flight to evaluate the health of aerospace propulsion systems. On the ground, we can use holography to detect structural damage by examining the characteristic mode shapes and frequencies of vibrating objects. We are studying the feasibility of using embedded fiber Bragg gratings (FBGs) to accomplish this goal in a flight-worthy system, by using the minimal intrusion and high sensitivity afforded by fiber optics. We have recently compared holographically imaged modes of vibrating plates with the corresponding dynamic strains detected by embedded FBGs. We constructed an experimental setup for studying the responses of FBGs to dynamic excitations. One of the plates was made of a polymer matrix composite (PMC) with an FBG embedded in it, and the other one was made of copper with surface-mounted FBGs. The instrumented plates were mounted and vibrated, and time-averaged holography was used to measure their surface displacements. Simultaneously, the signals from the FBGs were detected and sent via fiber-optic cable to a quiet location about 20 m away for interrogation. The the test configuration used for the PMC plate is shown. Experimental results are also shown. The FBG was embedded in the middle of the PMC plates, roughly within the center circular fringe in each of the interferograms shown. Two resonant excitation frequencies were used: 706 and 3062 Hz. The plot in this paper shows a larger FBG signal at the higher frequency; this is because the plate bends more at higher order resonant modes, causing higher strain. This contrasts to the smaller displacements characteristic of higher frequencies, which are measured by holographic techniques.

Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jackson, Bret, E-mail: jackson@chem.umass.edu; Nattino, Francesco; Kroes, Geert-Jan

The dissociative chemisorption of methane on metal surfaces is of great practical and fundamental importance. Not only is it the rate-limiting step in the steam reforming of natural gas, the reaction exhibits interesting mode-selective behavior and a strong dependence on the temperature of the metal. We present a quantum model for this reaction on Ni(100) and Ni(111) surfaces based on the reaction path Hamiltonian. The dissociative sticking probabilities computed using this model agree well with available experimental data with regard to variation with incident energy, substrate temperature, and the vibrational state of the incident molecule. We significantly expand the vibrationalmore » basis set relative to earlier studies, which allows reaction probabilities to be calculated for doubly excited initial vibrational states, though it does not lead to appreciable changes in the reaction probabilities for singly excited initial states. Sudden models used to treat the center of mass motion parallel to the surface are compared with results from ab initio molecular dynamics and found to be reasonable. Similar comparisons for molecular rotation suggest that our rotationally adiabatic model is incorrect, and that sudden behavior is closer to reality. Such a model is proposed and tested. A model for predicting mode-selective behavior is tested, with mixed results, though we find it is consistent with experimental studies of normal vs. total (kinetic) energy scaling. Models for energy transfer into lattice vibrations are also examined.« less

Computational IR spectroscopy of water: OH stretch frequencies, transition dipoles, and intermolecular vibrational coupling constants

NASA Astrophysics Data System (ADS)

Choi, Jun-Ho; Cho, Minhaeng

2013-05-01

The Hessian matrix reconstruction method initially developed to extract the basis mode frequencies, vibrational coupling constants, and transition dipoles of the delocalized amide I, II, and III vibrations of polypeptides and proteins from quantum chemistry calculation results is used to obtain those properties of delocalized O-H stretch modes in liquid water. Considering the water symmetric and asymmetric O-H stretch modes as basis modes, we here develop theoretical models relating vibrational frequencies, transition dipoles, and coupling constants of basis modes to local water configuration and solvent electric potential. Molecular dynamics simulation was performed to generate an ensemble of water configurations that was in turn used to construct vibrational Hamiltonian matrices. Obtaining the eigenvalues and eigenvectors of the matrices and using the time-averaging approximation method, which was developed by the Skinner group, to calculating the vibrational spectra of coupled oscillator systems, we could numerically simulate the O-H stretch IR spectrum of liquid water. The asymmetric line shape and weak shoulder bands were quantitatively reproduced by the present computational procedure based on vibrational exciton model, where the polarization effects on basis mode transition dipoles and inter-mode coupling constants were found to be crucial in quantitatively simulating the vibrational spectra of hydrogen-bond networking liquid water.

Excited-state lifetimes of far-infrared collective modes in proteins.

PubMed

Xie, Aihua; van der Meer, Alexander F G; Austin, Robert H

2002-01-07

Vibrational excitations of low frequency collective modes are essential for functionally important conformational transitions in proteins. Here we report the first direct measurement on the lifetime of vibrational excitations of the collective modes at 87 microm (115 cm(-1)) in bacteriorhodopsin, a transmembrane protein. The data show that these modes have extremely long lifetime of vibrational excitations, over 500 ps, accommodating 1500 vibrations. We suggest that there is a connection between this relatively slow anharmonic relaxation rate of approximately 10(9) sec(-1) and the similar observed rate of conformational transitions in proteins, which require multilevel vibrational excitations.

Classification of topological phonons in linear mechanical metamaterials

PubMed Central

Süsstrunk, Roman

2016-01-01

Topological phononic crystals, alike their electronic counterparts, are characterized by a bulk–edge correspondence where the interior of a material dictates the existence of stable surface or boundary modes. In the mechanical setup, such surface modes can be used for various applications such as wave guiding, vibration isolation, or the design of static properties such as stable floppy modes where parts of a system move freely. Here, we provide a classification scheme of topological phonons based on local symmetries. We import and adapt the classification of noninteracting electron systems and embed it into the mechanical setup. Moreover, we provide an extensive set of examples that illustrate our scheme and can be used to generate models in unexplored symmetry classes. Our work unifies the vast recent literature on topological phonons and paves the way to future applications of topological surface modes in mechanical metamaterials. PMID:27482105

Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H2 on Ag(111)

NASA Astrophysics Data System (ADS)

Maurer, Reinhard J.; Jiang, Bin; Guo, Hua; Tully, John C.

2017-06-01

Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on the fly from density functional theory, we find strong mode dependence and a dominance of nonadiabatic energy loss along the bond stretch coordinate for scattering and dissociative chemisorption of H2 on the Ag(111) surface. Exemplary trajectories with varying initial conditions indicate that this mode specificity translates into modulated energy loss during a dissociative chemisorption event. Despite minor nonadiabatic energy loss of about 5%, the directionality of friction forces induces dynamical steering that affects individual reaction outcomes, specifically for low-incidence energies and vibrationally excited molecules. Mode-specific friction induces enhanced loss of rovibrational rather than translational energy and will be most visible in its effect on final energy distributions in molecular scattering experiments.

Electrochemical surface-enhanced Raman scattering measurement on ligand capped PbS quantum dots at gap of Au nanodimer

NASA Astrophysics Data System (ADS)

Li, Xiaowei; Minamimoto, Hiro; Murakoshi, Kei

2018-05-01

The vibrational characteristics of ligand-capped lead sulfide (PbS) quantum dots (QDs) were clarified via electrochemical surface-enhanced Raman spectroscopy (EC-SERS) using a hybridized system of gold (Au) nanodimers and PbS QDs under electrochemical potential control. Enhanced electromagnetic field caused by the coupling of QDs with plasmonic Au nanodimers allowed the characteristic behavior of the ligand oleic acid (OA) on the PbS QD surface to be detected under electrochemical potential control. Binding modes between the QDs and OA molecules were characterized using synchronous two-dimensional correlation spectra at distinct electrochemical potentials, confirming that the bidentate bridging mode was probably the most stable mode even under relatively negative potential polarization. Changes in binding modes and molecular orientations resulted in fluctuations in EC-SERS spectra. The present observations strongly recommend the validity of the QD-plasmonic nanostructure coupled system for sensitive molecular detection via EC-SERS.

Anharmonicity in a double hydrogen transfer reaction studied in a single porphycene molecule on a Cu(110) surface.

PubMed

Liu, S; Baugh, D; Motobayashi, K; Zhao, X; Levchenko, S V; Gawinkowski, S; Waluk, J; Grill, L; Persson, M; Kumagai, T

2018-05-07

Anharmonicity plays a crucial role in hydrogen transfer reactions in hydrogen-bonding systems, which leads to a peculiar spectral line shape of the hydrogen stretching mode as well as highly complex intra/intermolecular vibrational energy relaxation. Single-molecule study with a well-defined model is necessary to elucidate a fundamental mechanism. Recent low-temperature scanning tunnelling microscopy (STM) experiments revealed that the cis↔cis tautomerization in a single porphycene molecule on Cu(110) at 5 K can be induced by vibrational excitation via an inelastic electron tunnelling process and the N-H(D) stretching mode couples with the tautomerization coordinate [Kumagai et al. Phys. Rev. Lett. 2013, 111, 246101]. Here we discuss a pronounced anharmonicity of the N-H stretching mode observed in the STM action spectra and the conductance spectra. Density functional theory calculations find a strong intermode coupling of the N-H stretching with an in-plane bending mode within porphycene on Cu(110).

Raman vibrational spectra of bulk to monolayer Re S 2 with lower symmetry

DOE PAGES

Feng, Yanqing; Zhou, Wei; Wang, Yaojia; ...

2015-08-26

Lattice structure and symmetry of two-dimensional (2D) layered materials are of key importance to their fundamental mechanical, thermal, electronic and optical properties. Raman spectroscopy, as a convenient and nondestructive tool, however has its limitations on identifying all symmetry allowing Raman modes and determining the corresponding crystal structure of 2D layered materials with high symmetry like graphene and MoS 2. Due to lower structural symmetry and extraordinary weak interlayer coupling of ReS 2, we successfully identified all 18 first-order Raman active modes for bulk and monolayer ReS 2. Without van der Waals (vdW) correction, our local density approximation (LDA) calculations successfullymore » reproduce all the Raman modes. Our calculations also suggest no surface reconstruction effect and the absence of low frequency rigid-layer Raman modes below 100 cm -1. As a result, combining with Raman and LDA thus provides a general approach for studying the vibrational and structural properties of 2D layered materials with lower symmetry.« less

SERS and DFT study of water on metal cathodes of silver, gold and platinum nanoparticles.

PubMed

Li, Jian-Feng; Huang, Yi-Fan; Duan, Sai; Pang, Ran; Wu, De-Yin; Ren, Bin; Xu, Xin; Tian, Zhong-Qun

2010-03-14

The observed surface-enhanced Raman scattering (SERS) spectra of water adsorbed on metal film electrodes of silver, gold, and platinum nanoparticles were used to infer interfacial water structures on the basis of the change of the electrochemical vibrational Stark tuning rates and the relative Raman intensity of the stretching and bending modes. To explain the increase of the relative Raman intensity ratio of the bending and stretching vibrations at the very negative potential region, density functional theory calculations provide the conceptual model. The specific enhancement effect for the bending mode was closely associated with the water adsorption structure in a hydrogen bonded configuration through its H-end binding to surface sites with large polarizability due to strong cathodic polarization. The present results allow us to propose that interfacial water molecules exist on these metal cathodes with different hydrogen bonding interactions, i.e., the HO-HH-Pt dihydrogen bond for platinum and the HO-HAg(Au) for silver and gold. This dihydrogen bonding configuration on platinum is further supported from observation of the Pt-H stretching band. Furthermore, the influences of the pH effect on SERS intensity and vibrational Stark effect on the gold electrode indicate that the O-H stretching SERS signals are enhanced in the alkaline solutions because of the hydrated hydroxide surface species adsorbed on the gold cathode.

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.

PubMed

Qu, Chen; Bowman, Joel M

2016-09-14

We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm -1 and the barrier for the double-proton transfer on the PES is 2848 cm -1 , in good agreement with the directly-calculated ab initio value of 2853 cm -1 . The zero-point vibrational energy of 15 337 ± 7 cm -1 is obtained from diffusion Monte Carlo calculations. Energies of fundamentals of fifteen modes are calculated using the vibrational self-consistent field and virtual-state configuration interaction method. The ground-state tunneling splitting is computed using a reduced-dimensional Hamiltonian with relaxed potentials. The highest-level, four-mode coupled calculation gives a tunneling splitting of 0.037 cm -1 , which is roughly twice the experimental value. The tunneling splittings of (DCOOH) 2 and (DCOOD) 2 from one to three mode calculations are, as expected, smaller than that for (HCOOH) 2 and consistent with experiment.

A nanogenerator as a self-powered sensor for measuring the vibration spectrum of a drum membrane

NASA Astrophysics Data System (ADS)

Yu, Aifang; Zhao, Yong; Jiang, Peng; Wang, Zhong Lin

2013-02-01

A nanogenerator (NG) is a device that converts vibration energy into electricity. Here, a flexible, small size and lightweight NG is successfully demonstrated as an active sensor for detecting the vibration spectrum of a drum membrane without the use of an external power source. The output current/voltage signal of the NG is a direct measure of the strain of the local vibrating drum membrane that contains rich informational content, such as, notably, the vibration frequency, vibration speed and vibration amplitude. In comparison to the laser vibrometer, which is excessively complex and expensive, this kind of small and low cost sensor based on an NG is also capable of detecting the local vibration frequency of a drum membrane accurately. A spatial arrangement of the NGs on the membrane can provide position-dependent vibration information on the surface. The measured frequency spectrum can be understood on the basis of the theoretically calculated vibration modes. This work expands the application of NGs and reveals the potential for developing sound wave detection, environmental/infrastructure monitoring and many more applications.

Energy transfer in mesoscopic vibrational systems enabled by eigenfrequency fluctuations

NASA Astrophysics Data System (ADS)

Atalaya, Juan

Energy transfer between low-frequency vibrational modes can be achieved by means of nonlinear coupling if their eigenfrequencies fulfill certain nonlinear resonance conditions. Because of the discreteness of the vibrational spectrum at low frequencies, such conditions may be difficult to satisfy for most low-frequency modes in typical mesoscopic vibrational systems. Fluctuations of the vibrational eigenfrequencies can also be relatively strong in such systems. We show that energy transfer between modes can occur in the absence of nonlinear resonance if frequency fluctuations are allowed. The case of three modes with cubic nonlinear coupling and no damping is particularly interesting. It is found that the system has a non-thermal equilibrium state which depends only on the initial conditions. The rate at which the system approaches to such state is determined by the parameters such as the noise strength and correlation time, the nonlinearity strength and the detuning from exact nonlinear resonance. We also discuss the case of many weakly coupled modes. Our results shed light on the problem of energy relaxation of low-frequency vibrational modes into the continuum of high-frequency vibrational modes. The results have been obtained with Mark Dykman. Alternative email: jatalaya2012@gmail.com.

Twin rotor damper for the damping of stochastically forced vibrations using a power-efficient control algorithm

NASA Astrophysics Data System (ADS)

Bäumer, Richard; Terrill, Richard; Wollnack, Simon; Werner, Herbert; Starossek, Uwe

2018-01-01

The twin rotor damper (TRD), an active mass damper, uses the centrifugal forces of two eccentrically rotating control masses. In the continuous rotation mode, the preferred mode of operation, the two eccentric control masses rotate with a constant angular velocity about two parallel axes, creating, under further operational constraints, a harmonic control force in a single direction. In previous theoretical work, it was shown that this mode of operation is effective for the damping of large, harmonic vibrations of a single degree of freedom (SDOF) oscillator. In this paper, the SDOF oscillator is assumed to be affected by a stochastic excitation force and consequently responds with several frequencies. Therefore, the TRD must deviate from the continuous rotation mode to ensure the anti-phasing between the harmonic control force of the TRD and the velocity of the SDOF oscillator. It is found that the required deviation from the continuous rotation mode increases with lower vibration amplitude. Therefore, an operation of the TRD in the continuous rotation mode is no longer efficient below a specific vibration-amplitude threshold. To additionally dampen vibrations below this threshold, the TRD can switch to another, more energy-consuming mode of operation, the swinging mode in which both control masses oscillate about certain angular positions. A power-efficient control algorithm is presented which uses the continuous rotation mode for large vibrations and the swinging mode for small vibrations. To validate the control algorithm, numerical and experimental investigations are performed for a single degree of freedom oscillator under stochastic excitation. Using both modes of operation, it is shown that the control algorithm is effective for the cases of free and stochastically forced vibrations of arbitrary amplitude.

Mode-selective control of thermal Brownian vibration of micro-resonator (Generation of a thermal no-equilibrium state by mechanical feedback control)

NASA Astrophysics Data System (ADS)

Kawamura, Y.; Kanegae, R.

2017-09-01

Recently, there have been various attempts to dampen the vibration amplitude of the Brownian motion of a microresonator below the thermal vibration amplitude, with the goal of reaching the quantum ground vibration level. To further develop the approach of reaching the quantum ground state, it is essential to clarify whether or not coupling exists between the different vibration modes of the resonator. In this paper, the mode-selective control of thermal Brownian vibration is shown. The first and the second vibration modes of a micro-cantilever moved by a random Brownian motion are cooled selectively and independently below the thermal vibration amplitude, as determined by the statistical thermodynamic theory, using a mechanical feedback control method. This experimental result shows that the thermal no-equilibrium condition was generated by mechanical feedback control.

Vibrational Mode-Specific Autodetachment and Coupling of CH2CN-

NASA Astrophysics Data System (ADS)

Lyle, Justin; Mabbs, Richard

2017-06-01

The Cyanomethyl Anion, CH_{2}CN-, and neutral radical have been studied extensively, with several findings of autodetachment about the totally symmetric transition, as well as high resolution experiments revealing symmetrically forbidden and weak vibrational features. We report photoelectron spectra using the Velocity-Mapped Imaging Technique in 1-2 \\wn increments over a range of 13460 to 15384 \\wn that has not been previously examined. These spectra include excitation of the ground state cyanomethyl anion into the direct detachment thresholds of previously reported vibrational modes for the neutral radical. Significant variations from Franck-Condon behavior were observed in the branching ratios for resolved vibrational features for excitation in the vicinity of the thresholds involving the νb{3} and νb{5} modes. These are consistent with autodetachment from rovibrational levels of a dipole bound state acting as a resonance in the detachment continuum. The autodetachment channels involve single changes in vibrational quantum number, consistent with the vibrational propensity rule but in some cases reveal relaxation to a different vibrational mode indicating coupling between the modes and/or a breakdown of the normal mode approximation.

Stabilization of axisymmetric liquid bridges through vibration-induced pressure fields.

PubMed

Haynes, M; Vega, E J; Herrada, M A; Benilov, E S; Montanero, J M

2018-03-01

Previous theoretical studies have indicated that liquid bridges close to the Plateau-Rayleigh instability limit can be stabilized when the upper supporting disk vibrates at a very high frequency and with a very small amplitude. The major effect of the vibration-induced pressure field is to straighten the liquid bridge free surface to compensate for the deformation caused by gravity. As a consequence, the apparent Bond number decreases and the maximum liquid bridge length increases. In this paper, we show experimentally that this procedure can be used to stabilize millimeter liquid bridges in air under normal gravity conditions. The breakup of vibrated liquid bridges is examined experimentally and compared with that produced in absence of vibration. In addition, we analyze numerically the dynamics of axisymmetric liquid bridges far from the Plateau-Rayleigh instability limit by solving the Navier-Stokes equations. We calculate the eigenfrequencies characterizing the linear oscillation modes of vibrated liquid bridges, and determine their stability limits. The breakup process of a vibrated liquid bridge at that stability limit is simulated too. We find qualitative agreement between the numerical predictions for both the stability limits and the breakup process and their experimental counterparts. Finally, we show the applicability of our technique to control the amount of liquid transferred between two solid surfaces. Copyright © 2017 Elsevier Inc. All rights reserved.

Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH4.

PubMed

Qu, Chen; Bowman, Joel M

2016-07-14

Semiclassical quantization of vibrational energies, using adiabatic switching (AS), is applied to CH4 using a recent ab initio potential energy surface, for which exact quantum calculations of vibrational energies are available. Details of the present calculations, which employ a harmonic normal-mode zeroth-order Hamiltonian, emphasize the importance of transforming to the Eckart frame during the propagation of the adiabatically switched Hamiltonian. The AS energies for the zero-point, and fundamental excitations of two modes are in good agreement with the quantum ones. The use of AS in the context of quasi-classical trajectory calculations is revisited, following previous work reported in 1995, which did not recommend the procedure. We come to a different conclusion here.

New Generation Materials and Structures for Nanophotonics and Nanoelectronics

DTIC Science & Technology

2006-04-30

been investigated using thermogravimetric analysis and FTIR spectroscopy. The nanoparticles appear to have excess surfactants on their surface, but...processes. We continued analysis of the vibrational modes of the InP/II- VI core-shell nanoparticles determined by IR and Raman studies, and initiated...photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), BET surface area analysis , transmission electron microscopy (TEM), and SQUID magnetometry. In

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

NASA Astrophysics Data System (ADS)

Lourenço-Martins, Hugo; Kociak, Mathieu

2017-10-01

Recently, two reports [Krivanek et al. Nature (London) 514, 209 (2014), 10.1038/nature13870, Lagos et al. Nature (London) 543, 529 (2017), 10.1038/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 (2014), 10.1126/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 (1989), 10.1080/13642818908205921, García de Abajo and Aizpurua Phys. Rev. B 56, 15873 (1997), 10.1103/PhysRevB.56.15873, García de Abajo and Kociak Phys. Rev. Lett. 100, 106804 (2008), 10.1103/PhysRevLett.100.106804, Boudarham and Kociak Phys. Rev. B 85, 245447 (2012), 10.1103/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 (2015), 10.1021/acsphotonics.5b00421].

Continuum limit of the vibrational properties of amorphous solids.

PubMed

Mizuno, Hideyuki; Shiba, Hayato; Ikeda, Atsushi

2017-11-14

The low-frequency vibrational and low-temperature thermal properties of amorphous solids are markedly different from those of crystalline solids. This situation is counterintuitive because all solid materials are expected to behave as a homogeneous elastic body in the continuum limit, in which vibrational modes are phonons that follow the Debye law. A number of phenomenological explanations for this situation have been proposed, which assume elastic heterogeneities, soft localized vibrations, and so on. Microscopic mean-field theories have recently been developed to predict the universal non-Debye scaling law. Considering these theoretical arguments, it is absolutely necessary to directly observe the nature of the low-frequency vibrations of amorphous solids and determine the laws that such vibrations obey. Herein, we perform an extremely large-scale vibrational mode analysis of a model amorphous solid. We find that the scaling law predicted by the mean-field theory is violated at low frequency, and in the continuum limit, the vibrational modes converge to a mixture of phonon modes that follow the Debye law and soft localized modes that follow another universal non-Debye scaling law.

Continuum limit of the vibrational properties of amorphous solids

PubMed Central

Mizuno, Hideyuki; Ikeda, Atsushi

2017-01-01

The low-frequency vibrational and low-temperature thermal properties of amorphous solids are markedly different from those of crystalline solids. This situation is counterintuitive because all solid materials are expected to behave as a homogeneous elastic body in the continuum limit, in which vibrational modes are phonons that follow the Debye law. A number of phenomenological explanations for this situation have been proposed, which assume elastic heterogeneities, soft localized vibrations, and so on. Microscopic mean-field theories have recently been developed to predict the universal non-Debye scaling law. Considering these theoretical arguments, it is absolutely necessary to directly observe the nature of the low-frequency vibrations of amorphous solids and determine the laws that such vibrations obey. Herein, we perform an extremely large-scale vibrational mode analysis of a model amorphous solid. We find that the scaling law predicted by the mean-field theory is violated at low frequency, and in the continuum limit, the vibrational modes converge to a mixture of phonon modes that follow the Debye law and soft localized modes that follow another universal non-Debye scaling law. PMID:29087941

Normal Mode Analysis on the Relaxation of AN Excited Nitromethane Molecule in Argon Bath

NASA Astrophysics Data System (ADS)

Rivera-Rivera, Luis A.; Wagner, Albert F.

2017-06-01

In our previous work [Rivera-Rivera et al. J. Chem. Phys. 142, 014303 (2015).] classical molecular dynamics simulations followed, in an Ar bath, the relaxation of nitromethane (CH_3NO_2) instantaneously excited by statistically distributing 50 kcal/mol among all its internal degrees of freedom. The 300 K Ar bath was at pressures of 10 to 400 atm. Both rotational and vibrational energies exhibited multi-exponential decay. This study explores mode-specific mechanisms at work in the decay process. With the separation of rotation and vibration developed by Rhee and Kim [J. Chem. Phys. 107, 1394 (1997).], one can show that the vibrational kinetic energy decomposes only into vibrational normal modes while the rotational and Coriolis energies decompose into both vibrational and rotational normal modes. Then the saved CH_3NO_2 positions and momenta can be converted into mode-specific energies whose decay over 1000 ps can be monitored. The results identify vibrational and rotational modes that promote/resist energy lost and drive multi-exponential behavior. In addition to mode-specificity, the results show disruption of IVR with increasing pressure.

Effect of the boundary conditions and influence of the rotational inertia on the vibrational modes of an elastic ring

PubMed Central

Clauvelin, Nicolas; Olson, Wilma K.; Tobias, Irwin

2013-01-01

We present the small-amplitude vibrations of a circular elastic ring with periodic and clamped boundary conditions. We model the rod as an inextensible, isotropic, naturally straight Kirchhoff elastic rod and obtain the vibrational modes of the ring analytically for periodic boundary conditions and numerically for clamped boundary conditions. Of particular interest are the dependence of the vibrational modes on the torsional stress in the ring and the influence of the rotational inertia of the rod on the mode frequencies and amplitudes. In rescaling the Kirchhoff equations, we introduce a parameter inversely proportional to the aspect ratio of the rod. This parameter makes it possible to capture the influence of the rotational inertia of the rod. We find that the rotational inertia has a minor influence on the vibrational modes with the exception of a specific category of modes corresponding to high-frequency twisting deformations in the ring. Moreover, some of the vibrational modes over or undertwist the elastic rod depending on the imposed torsional stress in the ring. PMID:24795495

Ultrafast vibrational energy flow in water monomers in acetonitrile

NASA Astrophysics Data System (ADS)

Dahms, Fabian; Costard, Rene; Nibbering, Erik T. J.; Elsaesser, Thomas

2016-05-01

Vibrational relaxation of the OH stretching and bending modes of water monomers in acetonitrile is studied by two-color pump-probe experiments in a frequency range from 1400 to 3800 cm-1. Measurements with resonant infrared excitation reveal vibrational lifetimes of 6.4 ± 1.0 ps of the OH stretching modes and 4.0 ± 0.5 ps of the OH bending mode. After OH stretching excitation, the OH bending mode shows an instantaneous response, a hallmark of the anharmonic coupling of stretching and bending modes, and a delayed population buildup by relaxation of the stretching via the bending mode. The relaxation steps are discussed within the framework of current theoretical pictures of water's vibrational relaxation.

Theoretical study of the vibrational relaxation of the methyl radical in collisions with helium

NASA Astrophysics Data System (ADS)

Ma, Qianli; Dagdigian, Paul J.; Alexander, Millard H.

2013-03-01

We report a theoretical investigation of the relaxation of the umbrella vibrational mode (the ν2 mode) of the CH3 molecule in its ground tilde{X}^2A_2^' ' } electronic state in collisions with helium. We have calculated a four-dimensional potential energy surface (PES) for the interaction between CH3 with different umbrella displacements and a helium atom, using a restricted open-shell coupled-cluster method with inclusion of all single, double, and (perturbatively) triple excitations [RCCSD(T)]. With this PES we carried out full close-coupling scattering calculations including all CH3 umbrella-rotational levels with v2 ⩽ 3. To our knowledge, this work represents the first fully quantum calculations of ro-vibrational relaxation of a polyatomic. In more detail, we investigate propensities in the calculated ro-vibrational cross sections and the dependence on initial rotational excitation, as well as determining thermal rate constants. Overall, ro-vibrational relaxation is nearly two orders of magnitude less efficient than pure-rotational relaxation, with a noticeable dependence on the initial rotational level. We predict the room temperature v2 = 1 vibrational relaxation rate constant to be 5.4 × 10-12 cm3 molecule-1 s-1, compared to the rate constants for pure-rotational relaxation of the lower rotational levels (˜2.0 × 10-10 cm3 molecule-1 s-1).

Low-cost growth of magnesium doped gallium nitride thin films by sol-gel spin coating method

NASA Astrophysics Data System (ADS)

Amin, N. Mohd; Ng, S. S.

2018-01-01

Low-cost sol-gel spin coating growth of magnesium (Mg) doped gallium nitride (GaN) thin films with different concentrations of Mg was reported. The effects of the Mg concentration on the structural, surface morphology, elemental compositions, lattice vibrational, and electrical properties of the deposited films were investigated. X-ray diffraction results show that the Mg-doped samples have wurtzite structure with preferred orientation of GaN(002). The crystallite size decreases and the surface of the films with pits/pores were formed, while the crystalline quality of the films degraded as the Mg concentration increases from 2% to 6. %. All the Raman active phonon modes of the wurtzite GaN were observed while a broad peak attributed to the Mg-related lattice vibrational mode was detected at 669 cm-1. Hall effect results show that the resistivity of the thin films decreases while the hole concentration and hall mobility of thin films increases as the concentration of the Mg increases.

Spectroscopic Studies of Molecular Systems relevant in Astrobiology

NASA Astrophysics Data System (ADS)

Fornaro, Teresa

2016-01-01

In the Astrobiology context, the study of the physico-chemical interactions involving "building blocks of life" in plausible prebiotic and space-like conditions is fundamental to shed light on the processes that led to emergence of life on Earth as well as to molecular chemical evolution in space. In this PhD Thesis, such issues have been addressed both experimentally and computationally by employing vibrational spectroscopy, which has shown to be an effective tool to investigate the variety of intermolecular interactions that play a key role in self-assembling mechanisms of nucleic acid components and their binding to mineral surfaces. In particular, in order to dissect the contributions of the different interactions to the overall spectroscopic signals and shed light on the intricate experimental data, feasible computational protocols have been developed for the characterization of the spectroscopic properties of such complex systems. This study has been carried out through a multi-step strategy, starting the investigation from the spectroscopic properties of the isolated nucleobases, then studying the perturbation induced by the interaction with another molecule (molecular dimers), towards condensed phases like the molecular solid, up to the case of nucleic acid components adsorbed on minerals. A proper modeling of these weakly bound molecular systems has required, firstly, a validation of dispersion-corrected Density Functional Theory methods for simulating anharmonic vibrational properties. The isolated nucleobases and some of their dimers have been used as benchmark set for identifying a general, reliable and effective computational procedure based on fully anharmonic quantum mechanical computations of the vibrational wavenumbers and infrared intensities within the generalized second order vibrational perturbation theory (GVPT2) approach, combined with the cost-effective dispersion-corrected density functional B3LYP-D3, in conjunction with basis sets of double-ζ quality such as N07D and SNSD. Such a protocol has been then applied to the dimers of nucleobases in order to study the perturbation on the vibrational frequencies and infrared intensities induced by the intermolecular hydrogen-bonding interactions. Efforts have been made to challenge the problems of simulating strongly anharmonic vibrations within hydrogen-bonded bridges, focusing on the requirement of a very accurate description of the underlying potential energy surface. Improvements for such vibrations have been achieved by means of hybrid models, where the harmonic part of the force-field is computed at a higher level of theory like B2PLYP, or by application of the less demanding ONIOM B2PLYP:B3LYP scheme, which is a focused model where only the part of the molecular system forming the hydrogen bonds is treated at B2PLYP level of theory. Moreover, for improving the vibrational frequencies of modes like the stretching of C=O and N-H functional groups, which are particularly sensitive to hydrogen-bonding, correction parameters for the B3LYP-D3/N07D frequencies have been determined. Afterwards, the treatment of the vibrational properties of nucleobases in condensed phases has been faced, focusing on uracil in the solid state. In particular, a heptamer cluster of uracil molecules has been considered as model to represent the properties in the solid state. The relative vibrational frequencies have been computed at anharmonic level within the VPT2 framework, combining two cost-effective approaches, namely the hybrid B3LYP-D3/N07D:DFTBA model, where the harmonic frequencies are computed with B3LYP-D3/N07D method and the anharmonic corrections are evaluated with the less expensive DFTBA method, and the reduced dimensionality VPT2 (RD-VPT2) approach, in which only selected vibrational modes are calculated anharmonically (including the couplings with the other modes) while the remaining modes are treated at the harmonic level, using the B3LYP-D3/N07D method only. The reliability of such theoretical results has been validated with respect to experiments, by performing infrared measurements of uracil in the solid state through the Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) technique. The good performance in predicting the experimental shifts of the vibrational frequencies of uracil due to the intermolecular hydrogen bonds in the solid state with respect to uracil isolated in Argon matrix, has allowed also to provide some new assignments of the experimental spectrum of uracil in the solid state. Finally, the study of molecule-mineral interactions has been addressed, investigating experimentally the thermodynamics of the adsorption process of nucleic acid components on brucite, a serpentinite-hosted hydrothermal mineral, through determination of the equilibrium adsorption isotherms. Additionally, surface complexation studies have been carried out to get the stoichiometry of surface reactions and the associated electrical work. Such surface complexation modeling has provided reasonable inferences for the possible surface complexes, determining the number of inner/outer-sphere linkages for the adsorbates and the number of surface sites involved in the reaction stoichiometry. However, to distinguish the specific functional groups which constitute the points of attachment to the surface, further quantum mechanical simulations on the energetics of these complexes and spectroscopic characterizations are in progress.

Surface vibrational relaxation of N2 studied by CO2 titration with time-resolved quantum cascade laser absorption spectroscopy

NASA Astrophysics Data System (ADS)

Marinov, D.; Lopatik, D.; Guaitella, O.; Hübner, M.; Ionikh, Y.; Röpcke, J.; Rousseau, A.

2012-05-01

A new method for determination of the wall de-excitation probability \\gamma _{N_2 } of vibrationally excited N2 on different surfaces exposed to low-pressure plasmas has been developed. A short dc discharge pulse of only a few milliseconds was applied to a mixture containing 0.05-1% of CO2 in N2 at a pressure of 133 Pa. Due to a nearly resonant fast vibrational transfer between N2(v) and the asymmetric ν3 mode of CO2 the vibrational excitation of these titrating molecules is an image of the degree of vibrational excitation of N2. In the afterglow, the vibrational relaxation of CO2 was monitored in situ using quantum cascade laser absorption spectroscopy. The experimental results were interpreted in terms of a numerical model of non-equilibrium vibrational kinetics in CO2-N2 mixtures. Heterogeneous relaxation was the main quenching process of N2(v) under the conditions of this study, which allowed determination of the value of \\gamma _{N_2 } from the best agreement between the experiment and the model. The new method is suitable for \\gamma _{N_2 } determination in a single plasma pulse with the discharge tube surface pretreated by a low-pressure plasma. The relaxation probability of the first vibrational level of nitrogen γ1 = (1.1 ± 0.15) × 10-3 found for Pyrex and silica is in reasonable agreement with the literature data. Using the new technique the N2(v = 1) quenching probability was measured on TiO2 surface, γ1 = (9 ± 1) × 10-3. A linear enhancement of the N2(v) wall deactivation probability with an increase in the admixture of CO2 was observed for all studied materials. In order to explain this effect, a vibrational energy transfer mechanism between N2(v) and adsorbed CO2 is proposed.

An analytical study of the free and forced vibration response of a ribbed plate with free boundary conditions

NASA Astrophysics Data System (ADS)

Lin, Tian Ran; Zhang, Kai

2018-05-01

An analytical study to predict the vibration response of a ribbed plate with free boundary conditions is presented. The analytical solution was derived using a double cosine integral transform technique and then utilized to study the free and forced vibration of the ribbed plate, as well as the effect of the rib on the modal response of the uniform plate. It is shown that in addition to the three zero-frequency rigid body modes of the plate, the vibration modes of the uniform plate can be classified into four mode groups according to the symmetric properties of the plate with respect to the two orthogonal middle lines parallel to the plate edges. The four mode groups correspond to a double symmetric group, a double anti-symmetric group and two symmetric/anti-symmetric groups. Whilst the inclusion of the rib to the plate is shown to cause distortion to the distribution of vibration modes, most modes can still be traced back to the original modes of the uniform plate. Both the mass and stiffness of the rib are shown to affect the modal vibration of the uniform plate, whereby a dominant effect from the rib mass leads to a decrease in the modal frequency of the plate, whereas a dominant effect from the rib stiffness leads to an increase in plate modal frequency. When the stiffened rib behaves as an effective boundary to the plate vibration, an original plate mode becomes a pair of degenerate modes, whereby one mode has a higher frequency and the other mode has a lower frequency than that of the original mode.

Smooth adaptive sliding mode vibration control of a flexible parallel manipulator with multiple smart linkages in modal space

NASA Astrophysics Data System (ADS)

Zhang, Quan; Li, Chaodong; Zhang, Jiantao; Zhang, Jianhui

2017-12-01

This paper addresses the dynamic model and active vibration control of a rigid-flexible parallel manipulator with three smart links actuated by three linear ultrasonic motors. To suppress the vibration of three flexible intermediate links under high speed and acceleration, multiple Lead Zirconium Titanate (PZT) sensors and actuators are collocated mounted on each link, forming a smart structure which can achieve self-sensing and self-actuating. The dynamic characteristics and equations of the flexible link incorporated with the PZT sensors and actuator are analyzed and formulated. The smooth adaptive sliding mode based active vibration control is proposed to suppress the vibration of the smart links, and the first and second modes of the three links are targeted to be suppressed in modal space to avoid the spillover phenomenon. Simulations and experiments are implemented to validate the effectiveness of the smart structures and the proposed control laws. Experimental results show that the vibration of the first mode around 92 Hz and the second mode around 240 Hz of the three smart links are reduced respectively by 64.98%, 59.47%, 62.28%, and 45.80%, 36.79%, 33.33%, which further verify the multi-mode vibration control ability of the smooth adaptive sliding mode control law.

Real-time observation of intramolecular proton transfer in the electronic ground state of chloromalonaldehyde: an ab initio study of time-resolved photoelectron spectra.

PubMed

do N Varella, Márcio T; Arasaki, Yasuki; Ushiyama, Hiroshi; Takatsuka, Kazuo; Wang, Kwanghsi; McKoy, Vincent

2007-02-07

The authors report on studies of time-resolved photoelectron spectra of intramolecular proton transfer in the ground state of chloromalonaldehyde, employing ab initio photoionization matrix elements and effective potential surfaces of reduced dimensionality, wherein the couplings of proton motion to the other molecular vibrational modes are embedded by averaging over classical trajectories. In the simulations, population is transferred from the vibrational ground state to vibrationally hot wave packets by pumping to an excited electronic state and dumping with a time-delayed pulse. These pump-dump-probe simulations demonstrate that the time-resolved photoelectron spectra track proton transfer in the electronic ground state well and, furthermore, that the geometry dependence of the matrix elements enhances the tracking compared with signals obtained with the Condon approximation. Photoelectron kinetic energy distributions arising from wave packets localized in different basins are also distinguishable and could be understood, as expected, on the basis of the strength of the optical couplings in different regions of the ground state potential surface and the Franck-Condon overlaps of the ground state wave packets with the vibrational eigenstates of the ion potential surface.

A graphics subsystem retrofit design for the bladed-disk data acquisition system. M.S. Thesis

NASA Technical Reports Server (NTRS)

Carney, R. R.

1983-01-01

A graphics subsystem retrofit design for the turbojet blade vibration data acquisition system is presented. The graphics subsystem will operate in two modes permitting the system operator to view blade vibrations on an oscilloscope type of display. The first mode is a real-time mode that displays only gross blade characteristics, such as maximum deflections and standing waves. This mode is used to aid the operator in determining when to collect detailed blade vibration data. The second mode of operation is a post-processing mode that will animate the actual blade vibrations using the detailed data collected on an earlier data collection run. The operator can vary the rate of payback to view differring characteristics of blade vibrations. The heart of the graphics subsystem is a modified version of AMD's ""super sixteen'' computer, called the graphics preprocessor computer (GPC). This computer is based on AMD's 2900 series of bit-slice components.

Correlation of vibrational modes and DX-like centers in GaN : O

NASA Astrophysics Data System (ADS)

Wetzel, C.; , J. W. Ager, III; Topf, M.; Meyer, B. K.; Amano, H.; Akasaki, I.

1999-12-01

Vibrational modes in O-doped GaN have been observed at 544 cm-1 in Raman spectroscopy. Under perturbation of large hydrostatic pressure the mode appears as a set of three different lines Q1⋯3 whose relative intensities change by pressure. A switching between the modes occurs near 10 and 20 GPa and is found to correlate with the electron capture process to the DX-like state of O. We employ a simple oscillator model to predict the vibrational frequencies of ON. A localization energy of 23 cm-1 with respect to the optical phonon band is predicted. This is in reasonable agreement with the observed vibrational frequencies. Therefore, we assign the Q modes to the local vibration of O on N site in GaN. Modes Q1⋯3 are tentatively assigned to three different charge states of the O defect center.

Vibration characteristics of a steadily rotating slender ring

NASA Technical Reports Server (NTRS)

Lallman, F. J.

1980-01-01

Partial differential equations are derived to describe the structural vibrations of a uniform homogeneous ring which is very flexible because the radius is very large compared with the cross sectional dimensions. Elementary beam theory is used and small deflections are assumed in the derivation. Four sets of structural modes are examined: bending and compression modes in the plane of the ring; bending modes perpendicular to the plane of the ring; and twisting modes about the centroid of the ring cross section. Spatial and temporal characteristics of these modes, presented in terms of vibration frequencies and ratios between vibration amplitudes, are demonstrated in several figures. Given a sufficiently high rotational rate, the dynamics of the ring approach those of a vibrating string. In this case, the velocity of traveling wave in the material of the ring approaches in velocity of the material relative to inertial space, resulting in structural modes which are almost stationary in space.

Spatial Distortion of Vibration Modes via Magnetic Correlation of Impurities

NASA Astrophysics Data System (ADS)

Krasniqi, F. S.; Zhong, Y.; Epp, S. W.; Foucar, L.; Trigo, M.; Chen, J.; Reis, D. A.; Wang, H. L.; Zhao, J. H.; Lemke, H. T.; Zhu, D.; Chollet, M.; Fritz, D. M.; Hartmann, R.; Englert, L.; Strüder, L.; Schlichting, I.; Ullrich, J.

2018-03-01

Long wavelength vibrational modes in the ferromagnetic semiconductor Ga0.91 Mn0.09 As are investigated using time resolved x-ray diffraction. At room temperature, we measure oscillations in the x-ray diffraction intensity corresponding to coherent vibrational modes with well-defined wavelengths. When the correlation of magnetic impurities sets in, we observe the transition of the lattice into a disordered state that does not support coherent modes at large wavelengths. Our measurements point toward a magnetically induced broadening of long wavelength vibrational modes in momentum space and their quasilocalization in the real space. More specifically, long wavelength vibrational modes cannot be assigned to a single wavelength but rather should be represented as a superposition of plane waves with different wavelengths. Our findings have strong implications for the phonon-related processes, especially carrier-phonon and phonon-phonon scattering, which govern the electrical conductivity and thermal management of semiconductor-based devices.

Origin of Vibrational Instabilities in Molecular Wires with Separated Electronic States.

PubMed

Foti, Giuseppe; Vázquez, Héctor

2018-06-07

Current-induced heating in molecular junctions stems from the interaction between tunneling electrons and localized molecular vibrations. If the electronic excitation of a given vibrational mode exceeds heat dissipation, a situation known as vibrational instability is established, which can seriously compromise the integrity of the junction. Using out of equilibrium first-principles calculations, we demonstrate that vibrational instabilities can take place in the general case of molecular wires with separated unoccupied electronic states. From the ab initio results, we derive a model to characterize unstable vibrational modes and construct a diagram that maps mode stability. These results generalize previous theoretical work and predict vibrational instabilities in a new regime.

Cross-Propagation Sum-Frequency Generation Vibrational Spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fu, Li; Chen, Shun-li; Gan, Wei

2016-02-27

Here we report the theory formulation and the experiment realization of sum-frequency generation vibrational spectroscopy (SFG-VS) in the cross-propagation (XP) geometry or configuration. In the XP geometry, the visible and the infrared (IR) beams in the SFG experiment are delivered to the same location on the surface from visible and IR incident planes perpendicular to each other, avoiding the requirement to have windows or optics to be transparent to both the visible and IR frequencies. Therefore, the XP geometry is applicable to study surfaces in the enclosed vacuum or high pressure chambers with far infrared (FIR) frequencies that can directlymore » access the metal oxide and other lower frequency surface modes, with much broader selection of visible and IR transparent window materials.« less

Efficient vibration mode analysis of aircraft with multiple external store configurations

NASA Technical Reports Server (NTRS)

Karpel, M.

1988-01-01

A coupling method for efficient vibration mode analysis of aircraft with multiple external store configurations is presented. A set of low-frequency vibration modes, including rigid-body modes, represent the aircraft. Each external store is represented by its vibration modes with clamped boundary conditions, and by its rigid-body inertial properties. The aircraft modes are obtained from a finite-element model loaded by dummy rigid external stores with fictitious masses. The coupling procedure unloads the dummy stores and loads the actual stores instead. The analytical development is presented, the effects of the fictitious mass magnitudes are discussed, and a numerical example is given for a combat aircraft with external wing stores. Comparison with vibration modes obtained by a direct (full-size) eigensolution shows very accurate coupling results. Once the aircraft and stores data bases are constructed, the computer time for analyzing any external store configuration is two to three orders of magnitude less than that of a direct solution.

Separation of overlapping vibrational peaks in terahertz spectra using two-dimensional correlation spectroscopy

NASA Astrophysics Data System (ADS)

Hoshina, Hiromichi; Ishii, Shinya; Otani, Chiko

2014-07-01

In this study, the terahertz (THz) absorption spectra of poly(3-hydroxybutyrate) (PHB) were measured during isothermal crystallization at 90-120 °C. The temporal changes in the absorption spectra were analyzed using two-dimensional correlation spectroscopy (2DCOS). In the asynchronous plot, cross peaks were observed around 2.4 THz, suggesting that two vibrational modes overlap in the raw spectrum. By comparing this to the peak at 2.9 THz corresponding to the stretching mode of the helical structure of PHB and the assignment obtained using polarization spectroscopy, we concluded that the high-frequency band could be attributed to the vibration of the helical structure and the low-frequency band to the vibration between the helical structures. The exact frequencies of the overlapping vibrational bands and their assignments provide a new means to inspect the thermal behavior of the intermolecular vibrational modes. The large red-shift of the interhelix vibrational mode suggests a large anharmonicity in the vibrational potential.

Colliding black holes and pulsating compact objects

NASA Astrophysics Data System (ADS)

Andrade, Zeferino

2000-08-01

This thesis presents a study of two kinds of sources of gravitational waves: black hole collisions and pulsating compact objects (either a black hole or a star) The computational solution of the Einstein field equations for the coalescence of two black holes is of great interest for both theoretical and astrophysical reasons. Despite the strong motivation for results, outstanding mathematical and numerical problems have prevented a complete analysis of two black hole systems. Workers in the field have resorted to approximate techniques that make the study of such systems tractable. In Chapter 2 we use the close limit approximation to compute the gravitational energy radiated, and the recoil velocity acquired, by a system of two unequal mass black holes colliding head-on. A recent independent comparison of our approximate result with a full numerical analysis of the problem shows excellent agreement. Until recently, vibrations even of relativistically compact stars were studied using Newtonian physics and the weak field limit of general relativity. The study of the problem in the framework of general relativity revealed the existence of modes of vibration (w modes) characteristic of the spacetime geometry and therefore modes not predicted by Newtonian physics. Chapter 3 addresses the question of whether these modes can be excited in a natural astrophysical process. A small particle with a given energy and angular momentum is scattered by a compact star or black hole and in the process excites, although weakly, the w modes. Chapter 4 compares the study of pulsating stars in a Newtonian framework and in a fully relativistic setting. To excite the vibrations of the stellar model we use time dependent surface mass density and surface stress in a thin spherical shell surrounding the star. Even for stars as compact as typical neutron stars (radius ~ 5G/ c2 × mass), the two theories predict essentially the same level of excitation of the f (fluid) modes of the star. The w modes are not excited for these stars. All of the chapters in this thesis, except the introductory chapter, have been published or have been submitted for publication.

A Pictorial Visualization of Normal Mode Vibrations of the Fullerene (C[subscript 60]) Molecule in Terms of Vibrations of a Hollow Sphere

ERIC Educational Resources Information Center

Dunn, Janette L.

2010-01-01

Understanding the normal mode vibrations of a molecule is important in the analysis of vibrational spectra. However, the complicated 3D motion of large molecules can be difficult to interpret. We show how images of normal modes of the fullerene molecule C[subscript 60] can be made easier to understand by superimposing them on images of the normal…

Single-molecule electronics: Cooling individual vibrational modes by the tunneling current.

PubMed

Lykkebo, Jacob; Romano, Giuseppe; Gagliardi, Alessio; Pecchia, Alessandro; Solomon, Gemma C

2016-03-21

Electronic devices composed of single molecules constitute the ultimate limit in the continued downscaling of electronic components. A key challenge for single-molecule electronics is to control the temperature of these junctions. Controlling heating and cooling effects in individual vibrational modes can, in principle, be utilized to increase stability of single-molecule junctions under bias, to pump energy into particular vibrational modes to perform current-induced reactions, or to increase the resolution in inelastic electron tunneling spectroscopy by controlling the life-times of phonons in a molecule by suppressing absorption and external dissipation processes. Under bias the current and the molecule exchange energy, which typically results in heating of the molecule. However, the opposite process is also possible, where energy is extracted from the molecule by the tunneling current. Designing a molecular "heat sink" where a particular vibrational mode funnels heat out of the molecule and into the leads would be very desirable. It is even possible to imagine how the vibrational energy of the other vibrational modes could be funneled into the "cooling mode," given the right molecular design. Previous efforts to understand heating and cooling mechanisms in single molecule junctions have primarily been concerned with small models, where it is unclear which molecular systems they correspond to. In this paper, our focus is on suppressing heating and obtaining current-induced cooling in certain vibrational modes. Strategies for cooling vibrational modes in single-molecule junctions are presented, together with atomistic calculations based on those strategies. Cooling and reduced heating are observed for two different cooling schemes in calculations of atomistic single-molecule junctions.

Towards identifying the dynamics of sliding by acoustic emission and vibration

NASA Astrophysics Data System (ADS)

Korchuganov, M. A.; Filippov, A. V.; Tarasov, S. Yu.; Podgornyh, O. A.; Shamarin, N. N.; Filippova, E. O.

2016-11-01

The results of experiments with high load and sliding speed sliding conditions on tribologically mated pairs such as steel 1045/steel 1045 (test 1), steel 1045/basalt (test 2) and Hadfield steel/basalt (test 3) have been carried out in order to identify their response in terms of the acoustic emission and vibration signals. The steel to rock and rock to steel transfer has been revealed by examining the worn surfaces of both steel and rock samples with the use of laser scanning microscopy. The AE signal characteristics have been determined for the tribological pairs studied. The dynamics of sliding has been evaluated by measuring the vibration accelerations. Relationship between wear mode and either acoustic emission signal or vibration signal has been established. The minimal vibration oscillations amplitude and acoustic emission signal energy have been found out in sliding Hadfield steel/basalt pair.

Accounting for intra-molecular vibrational modes in open quantum system description of molecular systems.

PubMed

Roden, Jan; Strunz, Walter T; Whaley, K Birgitta; Eisfeld, Alexander

2012-11-28

Electronic-vibrational dynamics in molecular systems that interact with an environment involve a large number of degrees of freedom and are therefore often described by means of open quantum system approaches. A popular approach is to include only the electronic degrees of freedom into the system part and to couple these to a non-Markovian bath of harmonic vibrational modes that is characterized by a spectral density. Since this bath represents both intra-molecular and external vibrations, it is important to understand how to construct a spectral density that accounts for intra-molecular vibrational modes that couple further to other modes. Here, we address this problem by explicitly incorporating an intra-molecular vibrational mode together with the electronic degrees of freedom into the system part and using the Fano theory for a resonance coupled to a continuum to derive an "effective" bath spectral density, which describes the contribution of intra-molecular modes. We compare this effective model for the intra-molecular mode with the method of pseudomodes, a widely used approach in simulation of non-Markovian dynamics. We clarify the difference between these two approaches and demonstrate that the respective resulting dynamics and optical spectra can be very different.

Continuous-variable entanglement and quantum-state teleportation between optical and macroscopic vibrational modes through radiation pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pirandola, Stefano; Mancini, Stefano; Vitali, David

2003-12-01

We study an isolated, perfectly reflecting, mirror illuminated by an intense laser pulse. We show that the resulting radiation pressure efficiently entangles a mirror vibrational mode with the two reflected optical sideband modes of the incident carrier beam. The entanglement of the resulting three-mode state is studied in detail and it is shown to be robust against the mirror mode temperature. We then show how this continuous-variable entanglement can be profitably used to teleport an unknown quantum state of an optical mode onto the vibrational mode of the mirror.

Blind identification of full-field vibration modes of output-only structures from uniformly-sampled, possibly temporally-aliased (sub-Nyquist), video measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Yongchao; Dorn, Charles; Mancini, Tyler

Enhancing the spatial and temporal resolution of vibration measurements and modal analysis could significantly benefit dynamic modelling, analysis, and health monitoring of structures. For example, spatially high-density mode shapes are critical for accurate vibration-based damage localization. In experimental or operational modal analysis, higher (frequency) modes, which may be outside the frequency range of the measurement, contain local structural features that can improve damage localization as well as the construction and updating of the modal-based dynamic model of the structure. In general, the resolution of vibration measurements can be increased by enhanced hardware. Traditional vibration measurement sensors such as accelerometers havemore » high-frequency sampling capacity; however, they are discrete point-wise sensors only providing sparse, low spatial sensing resolution measurements, while dense deployment to achieve high spatial resolution is expensive and results in the mass-loading effect and modification of structure's surface. Non-contact measurement methods such as scanning laser vibrometers provide high spatial and temporal resolution sensing capacity; however, they make measurements sequentially that requires considerable acquisition time. As an alternative non-contact method, digital video cameras are relatively low-cost, agile, and provide high spatial resolution, simultaneous, measurements. Combined with vision based algorithms (e.g., image correlation or template matching, optical flow, etc.), video camera based measurements have been successfully used for experimental and operational vibration measurement and subsequent modal analysis. However, the sampling frequency of most affordable digital cameras is limited to 30–60 Hz, while high-speed cameras for higher frequency vibration measurements are extremely costly. This work develops a computational algorithm capable of performing vibration measurement at a uniform sampling frequency lower than what is required by the Shannon-Nyquist sampling theorem for output-only modal analysis. In particular, the spatio-temporal uncoupling property of the modal expansion of structural vibration responses enables a direct modal decoupling of the temporally-aliased vibration measurements by existing output-only modal analysis methods, yielding (full-field) mode shapes estimation directly. Then the signal aliasing properties in modal analysis is exploited to estimate the modal frequencies and damping ratios. Furthermore, the proposed method is validated by laboratory experiments where output-only modal identification is conducted on temporally-aliased acceleration responses and particularly the temporally-aliased video measurements of bench-scale structures, including a three-story building structure and a cantilever beam.« less

Blind identification of full-field vibration modes of output-only structures from uniformly-sampled, possibly temporally-aliased (sub-Nyquist), video measurements

DOE PAGES

Yang, Yongchao; Dorn, Charles; Mancini, Tyler; ...

2016-12-05

Enhancing the spatial and temporal resolution of vibration measurements and modal analysis could significantly benefit dynamic modelling, analysis, and health monitoring of structures. For example, spatially high-density mode shapes are critical for accurate vibration-based damage localization. In experimental or operational modal analysis, higher (frequency) modes, which may be outside the frequency range of the measurement, contain local structural features that can improve damage localization as well as the construction and updating of the modal-based dynamic model of the structure. In general, the resolution of vibration measurements can be increased by enhanced hardware. Traditional vibration measurement sensors such as accelerometers havemore » high-frequency sampling capacity; however, they are discrete point-wise sensors only providing sparse, low spatial sensing resolution measurements, while dense deployment to achieve high spatial resolution is expensive and results in the mass-loading effect and modification of structure's surface. Non-contact measurement methods such as scanning laser vibrometers provide high spatial and temporal resolution sensing capacity; however, they make measurements sequentially that requires considerable acquisition time. As an alternative non-contact method, digital video cameras are relatively low-cost, agile, and provide high spatial resolution, simultaneous, measurements. Combined with vision based algorithms (e.g., image correlation or template matching, optical flow, etc.), video camera based measurements have been successfully used for experimental and operational vibration measurement and subsequent modal analysis. However, the sampling frequency of most affordable digital cameras is limited to 30–60 Hz, while high-speed cameras for higher frequency vibration measurements are extremely costly. This work develops a computational algorithm capable of performing vibration measurement at a uniform sampling frequency lower than what is required by the Shannon-Nyquist sampling theorem for output-only modal analysis. In particular, the spatio-temporal uncoupling property of the modal expansion of structural vibration responses enables a direct modal decoupling of the temporally-aliased vibration measurements by existing output-only modal analysis methods, yielding (full-field) mode shapes estimation directly. Then the signal aliasing properties in modal analysis is exploited to estimate the modal frequencies and damping ratios. Furthermore, the proposed method is validated by laboratory experiments where output-only modal identification is conducted on temporally-aliased acceleration responses and particularly the temporally-aliased video measurements of bench-scale structures, including a three-story building structure and a cantilever beam.« less

Dynamically tuned vibratory micromechanical gyroscope accelerometer

NASA Astrophysics Data System (ADS)

Lee, Byeungleul; Oh, Yong-Soo; Park, Kyu-Yeon; Ha, Byeoungju; Ko, Younil; Kim, Jeong-gon; Kang, Seokjin; Choi, Sangon; Song, Ci M.

1997-11-01

A comb driving vibratory micro-gyroscope, which utilizes the dynamically tunable resonant modes for a higher rate- sensitivity without an accelerational error, has been developed and analyzed. The surface micromachining technology is used to fabricate the gyroscope having a vibrating part of 400 X 600 micrometers with 6 mask process, and the poly-silicon structural layer is deposited by LPCVD at 625 degrees C. The gyroscope and the interface electronics housed in a hermetically sealed vacuum package for low vibrational damping condition. This gyroscope is designed to be driven in parallel to the substrate by electrostatic forces and subject to coriolis forces along vertically, with a folded beam structure. In this scheme, the resonant frequency of the driving mode is located below than that of the sensing mode, so it is possible to adjust the sensing mode with a negative stiffness effect by applying inter-plate voltage to tune the vibration modes for a higher rate-sensitivity. Unfortunately, this micromechanical vibratory gyroscope is also sensitive to vertical acceleration force, especially in the case of a low stiffness of the vibrating structure for detecting a very small coriolis force. In this study, we distinguished the rate output and the accelerational error by phase sensitivity synchronous demodulator and devised a feedback loop to maintain resonant frequency of the vertical sensing mode by varying the inter-plate tuning voltage according to the accelerational output. Therefore, this gyroscope has a high rate-sensitivity without an acceleration error, and also can be used for a resonant accelerometer. This gyroscope was tested on the rotational rate table at the separation of 50(Hz) resonant frequencies by dynamically tuning feedback loop. Also self-sustained oscillating loop is used to apply dc 2(V) + ac 30(mVpk) driving voltage to the drive electrodes. The characteristics of the gyroscope at 0.1 (deg/sec) resolution, 50 (Hz) bandwidth, and 1.3 (mV/deg/sec) sensitivity.

Theoretical aspects of femtosecond double-pump single-molecule spectroscopy. I. Weak-field regime.

PubMed

Palacino-González, Elisa; Gelin, Maxim F; Domcke, Wolfgang

2017-12-13

We present a theoretical description of double-pump femtosecond single-molecule signals with fluorescence detection. We simulate these signals in the weak-field regime for a model mimicking a chromophore with a Franck-Condon-active vibrational mode. We establish several signatures of these signals which are characteristic for the weak-field regime. The signatures include the quenching of vibrational beatings by electronic dephasing and a pronounced tilt of the phase-time profiles in the two-dimensional (2D) maps. We study how environment-induced slow modulations of the electronic dephasing and relevant chromophore parameters (electronic energy, orientation, vibrational frequency and relative shift of the potential energy surfaces) affect the signals.

Vibration mode and vibration shape under excitation of a three phase model transformer core

NASA Astrophysics Data System (ADS)

Okabe, Seiji; Ishigaki, Yusuke; Omura, Takeshi

2018-04-01

Structural vibration characteristics and vibration shapes under three-phase excitation of a archetype transformer core were investigated to consider their influences on transformer noise. Acoustic noise and vibration behavior were measured in a three-limb model transformer core. Experimental modal analysis by impact test was performed. The vibration shapes were measured by a laser scanning vibrometer at different exciting frequencies. Vibration amplitude of the core in out-of-plane direction were relatively larger than those in other two in-plane directions. It was consistent with the result that the frequency response function of the core in out-of-plane direction was larger by about 20 dB or more than those in in-plane directions. There were many vibration modes having bending deformation of limbs in out-of-plane direction. The vibration shapes of the core when excited at 50 Hz and 60 Hz were almost the same because the fundamental frequencies of the vibration were not close to the resonance frequencies. When excitation frequency was 69 Hz which was half of one of the resonance frequencies, the vibration shape changed to the one similar to the resonance vibration mode. Existence of many vibration modes in out-of-plane direction of the core was presumed to be a reason why frequency characteristics of magnetostriction and transformer noise do not coincide.

Brillouin Study of the Quantization of Acoustic Modes in Nanospheres

NASA Astrophysics Data System (ADS)

Kuok, M. H.; Lim, H. S.; Ng, S. C.; Liu, N. N.; Wang, Z. K.

2003-06-01

The vibrational modes in three-dimensional ordered arrays of unembedded SiO2 nanospheres have been studied by Brillouin light scattering. Multiple distinct Brillouin peaks are observed whose frequencies are found to be inversely proportional to the diameter (≈200 340 nm) of the nanospheres, in agreement with Lamb’s theory. This is the first Brillouin observation of acoustic mode quantization in a nanoparticle arising from spatial confinement. The distinct spectral peaks measured afford an unambiguous assignment of seven surface and inner acoustic modes. Interestingly, the relative intensities and polarization dependence of the Brillouin spectrum do not agree with the predictions made for Raman scattering.

Brillouin study of the quantization of acoustic modes in nanospheres.

PubMed

Kuok, M H; Lim, H S; Ng, S C; Liu, N N; Wang, Z K

2003-06-27

The vibrational modes in three-dimensional ordered arrays of unembedded SiO2 nanospheres have been studied by Brillouin light scattering. Multiple distinct Brillouin peaks are observed whose frequencies are found to be inversely proportional to the diameter (approximately 200-340 nm) of the nanospheres, in agreement with Lamb's theory. This is the first Brillouin observation of acoustic mode quantization in a nanoparticle arising from spatial confinement. The distinct spectral peaks measured afford an unambiguous assignment of seven surface and inner acoustic modes. Interestingly, the relative intensities and polarization dependence of the Brillouin spectrum do not agree with the predictions made for Raman scattering.

Pressure Dependence of the Radial Breathing Mode of Carbon Nanotubes: The Effect of Fluid Adsorption

NASA Astrophysics Data System (ADS)

Longhurst, M. J.; Quirke, N.

2007-04-01

The pressure dependence of shifts in the vibrational modes of individual carbon nanotubes is strongly affected by the nature of the pressure transmitting medium as a result of adsorption at the nanotube surface. The adsorbate is treated as an elastic shell which couples with the radial breathing mode (RBM) of the nanotube via van der Waal interactions. Using analytical methods as well as molecular simulation, we observe a low frequency breathing mode for the adsorbed fluid at ˜50cm-1, as well as diameter dependent upshifts in the RBM frequency with pressure, suggesting metallic nanotubes may wet more than semiconducting ones.

Plane hydroelastic beam vibrations due to uniformly moving one axle vehicle

NASA Astrophysics Data System (ADS)

Fleischer, D.; Park, S.-K.

2004-06-01

The hydroelastic vibrations of a beam with rectangular cross-section is analyzed under the effect of an uniformly moving single axle vehicle using modal analysis and two-dimensional potential flow theory of the fluid neglecting the effect of surface waves aside the beam. For the special case of homogeneous beam resting on the surface of a water filled prismatic basin, the normal modes are determined considering surface waves in beam direction under the condition of compensating the volume of the enclosed fluid. The way to determine the vertical acceleration of the single axle vehicle is shown, which governs the response of the system. As analysis results the course of wheel load, the surface waves along the beam and the flow velocity distribution of the fluid is demonstrated for a continuous floating bridge under the passage of a rolling mass moving with uniform speed.

Turbulence Control Through Selective Surface Heating Using Microwave Radiation

DTIC Science & Technology

2013-05-01

models. This type of plasma actuators needs further development to follow aerodynamic requirements of wind -tunnel experiments. 5. Ring -type plasma...modes of MW-heated elements in the aerodynamic experiment. Design of a resistive vibrator array for the airfoil model to be tested in a wind tunnel...

Above Saddle-Point Regions of Order in a Sea of Chaos in the Vibrational Dynamics of KCN.

PubMed

Párraga, H; Arranz, F J; Benito, R M; Borondo, F

2018-04-05

The dynamical characteristics of a region of regular vibrational motion in the sea of chaos above the saddle point corresponding to the linear C-N-K configuration is examined in detail. To explain the origin of this regularity, the associated phase space structures were characterized using suitably defined Poincaré surfaces of section, identifying the different resonances between the stretching and bending modes, as a function of excitation energy. The corresponding topology is elucidated by means of periodic orbit analysis.

Investigating the interfacial dynamics of thin films

NASA Astrophysics Data System (ADS)

Rosenbaum, Aaron W.

This thesis probes the interfacial dynamics and associated phenomena of thin films. Surface specific tools were used to study the self-assembly of alkanethiols, the mono- and bilayer dynamics of SF6, and the surface motion of poly(methyl methacrylate). Non-pertubative helium atom scattering was the principal technique used to investigate these systems. A variety of other complementary tools, including scanning tunneling microscopy, electron diffraction, Auger spectroscopy, atomic force microscopy, and ellipsometry were used in tandem with the neutral atom scattering studies. Controlling the spontaneous assembly of alkanethiols on Au(111) requires a better fundamental understanding of the adsorbate-adsorbate and substrate-adsorbate interactions. Our characterization focused on two key components, the surface structure and adsorbate vibrations. The study indicates that the Au(111) reconstruction plays a larger role than anticipated in the low-density phase of alkanethiol monolayers. A new structure is proposed for the 1-decanethiol monolayer that impacts the low-energy vibrational mode. Varying the alkane chain lengths imparts insight into the assembly process via characterization of a dispersionless phonon mode. Studies of SF6 physisorbed on Au(111) bridge surface research on rare gas adsorbates with complicated dynamical organic thin films. Mono- and bilayer coverages of SF6/Au(111) were studied at cryogenic temperatures. Our experiments probed the surface properties of SF6 yielding insights into substrate and coverage effects. The study discovered a dispersionless Einstein oscillation with multiple harmonic overtones. A second layer of SF6 softened the mode, but did not show any indications of bulk or cooperative interactions. The vibrational properties of SF 6 showed both striking similarities and differences when compared with physisorbed rare gases. Lastly, this thesis will discuss studies of thin film poly(methyl methacrylate) on Si. The non-pertubative and surface specific nature of helium atom scattering allows for a deft study of the relationship between surface motion and the glass transition temperature. An added parameter in this complex organic system is the film thickness. The confinement effects and enhanced surface displacement were examined as a function of the thermal attenuation of both inelastic and elastic helium atom scattering. The Debye-Waller factor for these thin films of PMMA is similar to the low-density alkanethiol self-assembled monolayers discussed earlier.

Enhancement to Non-Contacting Stress Measurement of Blade Vibration Frequency

NASA Technical Reports Server (NTRS)

Platt, Michael; Jagodnik, John

2011-01-01

A system for turbo machinery blade vibration has been developed that combines time-of-arrival sensors for blade vibration amplitude measurement and radar sensors for vibration frequency and mode identification. The enabling technology for this continuous blade monitoring system is the radar sensor, which provides a continuous time series of blade displacement over a portion of a revolution. This allows the data reduction algorithms to directly calculate the blade vibration frequency and to correctly identify the active modes of vibration. The work in this project represents a significant enhancement in the mode identification and stress calculation accuracy in non-contacting stress measurement system (NSMS) technology when compared to time-of-arrival measurements alone.

Spatial Distortion of Vibration Modes via Magnetic Correlation of Impurities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krasniqi, Faton S.; Zhong, Yinpeng; Epp, S. W.

Long wavelength vibrational modes in the ferromagnetic semiconductor Ga 0.91M n0.09As are investigated using time resolved x-ray diffraction. At room temperature, we measure oscillations in the x-ray diffraction intensity corresponding to coherent vibrational modes with well-defined wavelengths. When the correlation of magnetic impurities sets in, we observe the transition of the lattice into a disordered state that does not support coherent modes at large wavelengths. Our measurements point toward a magnetically induced broadening of long wavelength vibrational modes in momentum space and their quasilocalization in the real space. More specifically, long wavelength vibrational modes cannot be assigned to a singlemore » wavelength but rather should be represented as a superposition of plane waves with different wavelengths. Lastly, our findings have strong implications for the phonon-related processes, especially carrier-phonon and phonon-phonon scattering, which govern the electrical conductivity and thermal management of semiconductor-based devices.« less

A method to identify the main mode of machine tool under operating conditions

NASA Astrophysics Data System (ADS)

Wang, Daming; Pan, Yabing

2017-04-01

The identification of the modal parameters under experimental conditions is the most common procedure when solving the problem of machine tool structure vibration. However, the influence of each mode on the machine tool vibration in real working conditions remains unknown. In fact, the contributions each mode makes to the machine tool vibration during machining process are different. In this article, an active excitation modal analysis is applied to identify the modal parameters in operational condition, and the Operating Deflection Shapes (ODS) in frequencies of high level vibration that affect the quality of machining in real working conditions are obtained. Then, the ODS is decomposed by the mode shapes which are identified in operational conditions. So, the contributions each mode makes to machine tool vibration during machining process are got by decomposition coefficients. From the previous steps, we can find out the main modes which effect the machine tool more significantly in working conditions. This method was also verified to be effective by experiments.

Spatial Distortion of Vibration Modes via Magnetic Correlation of Impurities

DOE PAGES

Krasniqi, Faton S.; Zhong, Yinpeng; Epp, S. W.; ...

2018-03-08

Long wavelength vibrational modes in the ferromagnetic semiconductor Ga 0.91M n0.09As are investigated using time resolved x-ray diffraction. At room temperature, we measure oscillations in the x-ray diffraction intensity corresponding to coherent vibrational modes with well-defined wavelengths. When the correlation of magnetic impurities sets in, we observe the transition of the lattice into a disordered state that does not support coherent modes at large wavelengths. Our measurements point toward a magnetically induced broadening of long wavelength vibrational modes in momentum space and their quasilocalization in the real space. More specifically, long wavelength vibrational modes cannot be assigned to a singlemore » wavelength but rather should be represented as a superposition of plane waves with different wavelengths. Lastly, our findings have strong implications for the phonon-related processes, especially carrier-phonon and phonon-phonon scattering, which govern the electrical conductivity and thermal management of semiconductor-based devices.« less

A novel vibration assisted polishing device based on the flexural mechanism driven by the piezoelectric actuators

NASA Astrophysics Data System (ADS)

Wang, Guilian; Zhou, Xiaoqin; Ma, Peiqun; Wang, Rongqi; Meng, Guangwei; Yang, Xu

2018-01-01

The vibration assisted polishing has widely application fields because of higher machining frequency and better polishing quality, especially the polishing with the non-resonant mode that is regarded as a kind of promising polishing method. This paper reports a novel vibration assisted polishing device, consisting of the flexible hinge mechanism driven by the piezoelectric actuators, which is suitable for polishing planes or curve surfaces with slow curvature. Firstly, the generation methods of vibration trajectory are investigated for the same frequency and different frequency signals' inputs, respectively, and then the types of elliptic and Lissajous's vibration trajectories are generated respectively. Secondly, a flexural mechanism consisting of the right circular flexible hinges and the leaf springs is developed to produce two-dimensional vibration trajectory. Statics and dynamics investigating of this flexible mechanism are finished in detail. The analytical models about input and output compliances of the flexural mechanism are established according to the matrix-based compliance modeling, and the dynamic model of the flexural mechanism based on the Euler-Lagrange equation is also presented. The finite element model of the flexural mechanism was established to carry out the numerical simulation in order to testify the rationality of device design. Finally, the polishing experiment is carried out to prove the effectiveness of the vibration device. The experimental results show that this novel vibration assisted polishing device developed in this study can remove more effectively the cutting marks left by last process and obviously reduce the workpiece surface roughness.

Identification of the optically active vibrational modes in the photoluminescence of MEH-PPV films

NASA Astrophysics Data System (ADS)

da Silva, M. A. T.; Dias, I. F. L.; Duarte, J. L.; Laureto, E.; Silvestre, I.; Cury, L. A.; Guimara~Es, P. S. S.

2008-03-01

The temperature dependence of the photoluminescence properties of a thin film of poly[2-methoxy-5-(2'-ethylhexyloxy)-p-phenylene-vinylene], MEH-PPV, fabricated by spin coating, is analyzed. The evolution with temperature of the peak energy of the purely electronic transition, of the first vibronic band, of the effective conjugation length, and of the Huang-Rhys factors are discussed. The asymmetric character of the pure electronic transition peak and the contribution of the individual vibrational modes to the first vibronic band line shape are considered by a model developed by Cury et al. [J. Chem. Phys. 121, 3836 (2004)]. The temperature dependence of the Huang-Rhys factors of the main vibrational modes pertaining to the first vibronic band allows us to identify two competing vibrational modes. These results show that the electron coupling to different vibrational modes depends on temperature via reduction of thermal disorder.

Local vibrational modes of the water dimer - Comparison of theory and experiment

NASA Astrophysics Data System (ADS)

Kalescky, R.; Zou, W.; Kraka, E.; Cremer, D.

2012-12-01

Local and normal vibrational modes of the water dimer are calculated at the CCSD(T)/CBS level of theory. The local H-bond stretching frequency is 528 cm-1 compared to a normal mode stretching frequency of just 143 cm-1. The adiabatic connection scheme between local and normal vibrational modes reveals that the lowering is due to mass coupling, a change in the anharmonicity, and coupling with the local HOH bending modes. The local mode stretching force constant is related to the strength of the H-bond whereas the normal mode stretching force constant and frequency lead to an erroneous underestimation of the H-bond strength.

Heavy Atom Vibrational Modes and Low-Energy Vibrational Autodetachment in Nitromethane Anions

NASA Astrophysics Data System (ADS)

Thompson, Michael C.; Baraban, Joshua H.; Stanton, John F.; Weber, J. Mathias

2015-06-01

We use Ar predissociation and vibrational autodetachment below 2100 wn to obtain vibrational spectra of the low-energy modes of nitromethane anion. We interpret the spectra using anharmonic calculations, which reveal strong mode coupling and Fermi resonances. Not surprisingly, the number of evaporated Ar atoms varies with photon energy, and we follow the propensity of evaporating two versus one Ar atoms as photon energy increases. The photodetachment spectrum is discussed in the context of threshold effects and the importance of hot bands.

Alkyl chain interaction at the surface of room temperature ionic liquids: systematic variation of alkyl chain length (R = C(1)-C(4), C(8)) in both cation and anion of [RMIM][R-OSO(3)] by sum frequency generation and surface tension.

PubMed

Santos, Cherry S; Baldelli, Steven

2009-01-29

The gas-liquid interface of halide-free 1,3-dialkylimidazolium alkyl sulfates [RMIM][R-OSO(3)] with R chain length from C(1)-C(4) and C(8) has been studied systematically using the surface-specific sum frequency generation (SFG) vibrational spectroscopy and surface tension measurements. From the SFG spectra, vibrational modes from the methyl group of both cation and anion are observed for all ionic liquid samples considered in the present study. These results suggest the presence of both ions at the gas-liquid interface, which is further supported by surface tension measurements. Surface tension data show a decreasing trend as the alkyl chain in the imidazolium cation is varied from methyl to butyl chain, with a specific anion. A similar trend is observed when the alkyl chain of the anion is modified and the cation is fixed.

Vibrational structure of vinyl chloride cation studied by using one-photon zero-kinetic energy photoelectron spectroscopy.

PubMed

Zhang, Ping; Li, Juan; Mo, Yuxiang

2007-09-06

The vibrational structure of vinyl chloride cation, CH(2)CHCl+ (X(2)A' '), has been studied by vacuum ultraviolet (VUV) zero-kinetic energy (ZEKE) photoelectron spectroscopy. Among nine symmetric vibrational modes, the fundamental frequencies of six modes have been determined. The first overtone of the out-of-plane CH(2) twist vibrational mode has been also measured. In addition to these, the combination and overtone bands of the above vibrational modes about 4500 cm(-1) above the ground state have been observed in the ZEKE spectrum. The vibrational band intensities of the ZEKE spectrum can be described approximately by the Franck-Condon factors with harmonic approximation. The ZEKE spectrum has been assigned based on the harmonic frequencies and Franck-Condon factors from theoretical calculations. The ionization energy (IE) of CH(2)CHCl is determined as 80705.5 +/- 2.5 (cm(-1)) or 10.0062 +/- 0.0003 (eV).

Non-contact defect diagnostics in Cz-Si wafers using resonance ultrasonic vibrations

NASA Astrophysics Data System (ADS)

Belyaev, A.; Kochelap, V. A.; Tarasov, I.; Ostapenko, S.

2001-01-01

A new resonance effect of generation of sub-harmonic acoustic vibrations was applied to characterize defects in as-grown and processed Cz-Si wafers. Ultrasonic vibrations were generated into standard 8″ wafers using an external ultrasonic transducer and their amplitude recorded in a non-contact mode using a scanning acoustic probe. By tuning the frequency, f, of the transducer we observed generation of intense sub-harmonic acoustic mode ("whistle" or w-mode) with f/2 frequency. The characteristics of the w-mode-amplitude dependence, frequency scans, spatial distribution allow a clear distinction versus harmonic vibrations of the same wafer. The origin of sub-harmonic vibrations observed on 8″ Cz-Si wafers is attributed to a parametric resonance of flexural vibrations in thin silicon circular plates. We present evidence that "whistle" effect shows a strong dependence on the wafer's growth and processing history and can be used for quality assurance purposes.

Self-excited multi-scale skin vibrations probed by optical tracking micro-motions of tracers on arms

NASA Astrophysics Data System (ADS)

Chen, Wei-Chia; Chen, Hsiang-Ying; Chen, Yu-Sheng; Tian, Yong; I, Lin

2017-07-01

The self-excited multi-scale mechanical vibrations, their sources and their mutual coupling of different regions on the forearms of supine subjects, are experimentally investigated, using a simple noncontact method, optical video microscopy, which provides 1 μm and 25 ms spatiotemporal resolutions. It is found that, in proximal regions far from the radial artery, the vibrations are the global vibrations of the entire forearm excited by remote sources, propagating through the trunk and the limb. The spectrum is mainly composed of peaks of very low frequency motion (down to 0.05 Hz), low frequency respiration modes, and heartbeat induced modes (about 1 Hz and its harmonics), standing out of the spectrum floor exhibiting power law decay. The nonlinear mode-mode coupling leads to the cascaded modulations of higher frequency modes by lower frequency modes. The nearly identical waveforms without detectable phase delays for a pair of signals along or transverse to the meridian of regions far away from the artery rule out the detectable contribution from the propagation of Qi, some kind of collective excitation which more efficiently propagates along meridians, according to the Chinese medicine theory. Around the radial artery, in addition to the global vibration, the local vibration spectrum shows very slow breathing type vibration around 0.05 Hz, and the artery pulsation induced fundamental and higher harmonics with descending intensities up to the fifth harmonics, standing out of a flat spectrum floor. All the artery pulsation modes are also modulated by respiration and the very slow vibration.

High-Resolution Electron Energy Loss Studies of Oxygen, Hydrogen, Nitrogen, Nitric Oxide, and Nitrous Oxide Adsorption on Germanium Surfaces.

NASA Astrophysics Data System (ADS)

Entringer, Anthony G.

The first high resolution electron energy loss spectroscopy (HREELS) studies of the oxidation and nitridation of germanium surfaces are reported. Both single crystal Ge(111) and disordered surfaces were studied. Surfaces were exposed to H, O_2, NO, N _2O, and N, after cleaning in ultra-high vacuum. The Ge surfaces were found to be non-reactive to molecular hydrogen (H_2) at room temperature. Exposure to atomic hydrogen (H) resulted hydrogen adsorption as demonstrated by the presence of Ge-H vibrational modes. The HREEL spectrum of the native oxide of Ge characteristic of nu -GeO_2 was obtained by heating the oxide to 200^circC. Three peaks were observed at 33, 62, and 106 meV for molecular oxygen (O_2) adsorbed on clean Ge(111) at room temperature. These peaks are indicative of dissociative bonding and a dominant Ge-O-Ge bridge structure. Subsequent hydrogen exposure resulted in a shift of the Ge-H stretch from its isolated value of 247 meV to 267 meV, indicative of a dominant +3 oxidation state. A high density of dangling bonds and defects and deeper oxygen penetration at the amorphous Ge surface result in a dilute bridge structure with a predominant +1 oxidation state for similar exposures. Molecules of N_2O decompose at the surfaces to desorbed N_2 molecules and chemisorbed oxygen atoms. In contrast, both oxygen and nitrogen are detected at the surfaces following exposure to NO molecules. Both NO and N_2O appear to dissociate and bond at the top surface layer. Molecular nitrogen (N_2) does not react with the Ge surfaces, however, a precursor Ge nitride is observed at room temperature following exposure to nitrogen atoms and ions. Removal of oxygen by heating of the NO-exposed surface to 550^circC enabled the identification of the Ge-N vibrational modes. These modes show a structure similar to that of germanium nitride. This spectrum is also identical to that of the N-exposed surface heated to 550^circC. Surface phonon modes of the narrow-gap semiconducting compounds Mg _2Sn, Mg_2Ge and Mg _2Si were detected at 29, 32, and 40 meV, respectively. The native oxide of all three show a dominant Mg-O mode at 80 meV. Probable Sn-O, Ge-O, and Si-O modes are also identified. Complete removal of the oxide layer was accomplished only on the Mg_2 Si surface but resulted in no noticeable change in the energy of the surface phonon. Results are compared to the known bulk optical properties of these compounds.

Vibrational pumping and heating under SERS conditions: fact or myth?

PubMed

Le Ru, E C; Etchegoin, P G

2006-01-01

We address in this paper the long debated issue of the possibility of vibrational pumping under Surface Enhanced Raman Scattering (SERS) conditions, both theoretically and experimentally. We revisit with simple theoretical models the mechanisms of vibrational pumping and its relation to heating. This presentation provides a clear classification of the various regimes of heating/pumping, from simple global laser heating to selective pumping of a single vibrational mode. We also propose the possibility of extreme pumping driven by stimulated phonon emission, and we introduce and apply a new experimental technique to study these effects in SERS. Our method relies on correlations between Raman peak parameters, and cross-correlation for two Raman peaks. We find strong evidence for local and dynamical heating, but no convincing evidence for selective pumping under our specific experimental SERS conditions.

Vibrational Mode-Specific Reaction of Methane on a Nickel Surface

NASA Astrophysics Data System (ADS)

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.

Vibrational mode-specific reaction of methane on a nickel surface.

PubMed

Beck, Rainer D; Maroni, Plinio; Papageorgopoulos, Dimitrios C; Dang, Tung T; Schmid, Mathieu P; Rizzo, Thomas R

2003-10-03

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.

Polariton condensation with saturable molecules dressed by vibrational modes

DOE PAGES

Cwik, Justyna A.; Reja, Sahinur; Littlewood, Peter B.; ...

2014-02-01

Here, polaritons, mixed light-matter quasiparticles, undergo a transition to a condensed, macroscopically coherent state at low temperatures or high densities. Recent experiments show that coupling light to organic molecules inside a microcavity allows condensation at room temperature. The molecules act as saturable absorbers with transitions dressed by molecular vibrational modes. Motivated by this, we calculate the phase diagram and spectrum of a modified Tavis-Cummings model, describing vibrationally dressed two-level systems, coupled to a cavity mode. Coupling to vibrational modes can induce re-entrance, i.e. a normal-condensed-normal sequence with decreasing temperature and can drive the transition first-order.

Adsorption and Dissociation of CO2 on Ru(0001)

PubMed Central

2017-01-01

The adsorption and dissociation of carbon dioxide on a Ru(0001) single crystal surface was investigated by reflection–absorption infrared spectroscopy (RAIRS) and temperature-programmed desorption (TPD) spectroscopy for CO2 adsorbed at 85 K. RAIRS spectroscopy shows that the adsorption of CO2 on a Ru(0001) single crystal is partially dissociative, resulting in CO2 and CO. The CO vibrational mode was also observed to split into two distinct modes, indicating two general populations of CO present at the surface. Furthermore, a time-dependent blue-shift is observed, which is characteristic of increasing CO surface coverage. TPD showed that coverages of up to 0.3 ML were obtained, and no evidence for chemisorption of oxygen on ruthenium was found. PMID:28413569

Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculations.

PubMed

Shafaat, Hannah S; Weber, Katharina; Petrenko, Taras; Neese, Frank; Lubitz, Wolfgang

2012-11-05

Hydrogenase proteins catalyze the reversible conversion of molecular hydrogen to protons and electrons. While many enzymatic states of the [NiFe] hydrogenase have been studied extensively, there are multiple catalytically relevant EPR-silent states that remain poorly characterized. Analysis of model compounds using new spectroscopic techniques can provide a framework for the study of these elusive states within the protein. We obtained optical absorption and resonance Raman (RR) spectra of (dppe)Ni(μ-pdt)Fe(CO)(3) and [(dppe)Ni(μ-pdt)(μ-H)Fe(CO)(3)][BF(4)], which are structural and functional model compounds for the EPR-silent Ni-SI and Ni-R states of the [NiFe] hydrogenase active site. The studies presented here use RR spectroscopy to probe vibrational modes of the active site, including metal-hydride stretching vibrations along with bridging ligand-metal and Fe-CO bending vibrations, with isotopic substitution used to identify key metal-hydride modes. The metal-hydride vibrations are essentially uncoupled and represent isolated, localized stretching modes; the iron-hydride vibration occurs at 1530 cm(-1), while the nickel-hydride vibration is observed at 945 cm(-1). The significant discrepancy between the metal-hydride vibrational frequencies reflects the slight asymmetry in the metal-hydride bond lengths. Additionally, time-dependent density functional theory (TD-DFT) calculations were carried out to obtain theoretical RR spectra of these compounds. On the basis of the detailed comparison of theory and experiment, the dominant electronic transitions and significant normal modes probed in the RR experiments were assigned; the primary transitions in the visible wavelengths represent metal-to-metal and metal-to-ligand charge transfer bands. Inherent properties of metal-hydride vibrational modes in resonance Raman spectra and DFT calculations are discussed together with the prospects of observing such vibrational modes in metal-hydride-containing proteins. Such a combined theoretical and experimental approach may be valuable for characterization of analogous redox states in the [NiFe] hydrogenases.

CO overlayers on Ru(0001) studied by helium atom scattering: Structure, dynamics, and the influence of coadsorbed H and O

NASA Astrophysics Data System (ADS)

Braun, J.; Kostov, K. L.; Witte, G.; Wöll, Ch.

1997-05-01

Ordered phases of CO on a Ru(0001) surface have been characterized with regard to structural and dynamical properties using high resolution helium atom scattering. In the energy regime below 10 meV a vibrational mode corresponding to a frustrated translation parallel to the surface (FTx) could be identified, the energy amounts to 5.9 meV for isolated CO molecules and to 5.75 meV for the (∛×∛)R30°CO structure. The formation of the more compressed (2∛×2∛)R30°CO and (5∛×5∛)R30°CO structures is accompanied by significant changes of the low energy external vibrations, in pronounced contrast to the gradual frequency increase of the CO internal ν1-vibration. Coadsorption of hydrogen or oxygen was found to result in substantially larger FTx energies. Implications of these findings on the character of the molecule-surface interaction will be discussed, as well as the connection between the FTx-dispersion and the strength and type of the adsorbate-adsorbate interaction.

Deviations of frequency and the mode of vibration of commercially available whole-body vibration training devices.

PubMed

Kaeding, T S

2015-06-01

Research in the field of whole body vibration (WBV) training and the use of it in practice might be hindered by the fact that WBV training devices generate and transmit frequencies and/or modes of vibration which are different to preset adjustments. This research project shall clarify how exact WBV devices apply the by manufacturer information promised preset frequency and mode of vibration. Nine professional devices for WBV training were tested by means of a tri-axial accelerometer. The accelerations of each device were recorded under different settings with a tri-axial accelerometer. Beneath the measurement of different combinations of preset frequency and amplitude the repeatability across 3 successive measurements with the same preset conditions and one measurement under loaded condition were carried out. With 3 exceptions (both Board 3000 & srt medical PRO) we did not find noteworthy divergences between preset and actual applied frequencies. In these 3 devices we found divergences near -25%. Loading the devices did not affect the applied frequency or mode of vibration. There were no important divergences measurable for the applied frequency and mode of vibration regarding repeatability. The results of our measurements cannot be generalized as we only measured one respectively at most two devices of one model in terms of a random sample. Based on these results we strongly recommend that user in practice and research should analyse their WBV training devices regarding applied frequency and mode of vibration.

The dissociative chemisorption of CO2 on Ni(100): A quantum dynamics study

NASA Astrophysics Data System (ADS)

Farjamnia, Azar; Jackson, Bret

2017-02-01

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore the dissociative chemisorption of CO2 on Ni(100). The largest barrier to reaction corresponds to the formation of a bent anionic molecular precursor, bound to the surface by about 0.24 eV. The barrier to dissociation from this state is small. Our computed dissociative sticking probabilities on Ni(100) for molecules in the ground state are in very good agreement with available experimental data, reasonably reproducing the variation in reactivity with collision energy. Vibrational excitation of the incident CO2 can enhance reactivity, particularly for incident energies at or below threshold, and there is clear mode specific behavior. Both the vibrational enhancement and the increase in dissociative sticking with surface temperature are much weaker than that found in recent studies of methane and water dissociative chemisorption. The energetics for CO2 adsorption and dissociation on the stepped Ni(711) surface are found to be similar to that on Ni(100), except that the barrier to dissociation from the anionic precursor is even smaller on Ni(711). We predict that the dissociative sticking behavior is similar on the two surfaces.

The dissociative chemisorption of CO 2 on Ni(100): A quantum dynamics study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farjamnia, Azar; Jackson, Bret

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore the dissociative chemisorption of CO 2 on Ni(100). The largest barrier to reaction corresponds to the formation of a bent anionic molecular precursor, bound to the surface by about 0.24 eV. The barrier to dissociation from this state is small. In our computed dissociative sticking probabilities on Ni(100) for molecules, the ground states are in very good agreement with available experimental data, reasonably reproducing the variation in reactivity with collision energy. Vibrational excitation of the incident CO 2 can enhance reactivity, particularly for incident energiesmore » at or below threshold, and there is clear mode specific behavior. Both the vibrational enhancement and the increase in dissociative sticking with surface temperature are much weaker than that found in recent studies of methane and water dissociative chemisorption. The energetics for CO 2 adsorption and dissociation on the stepped Ni(711) surface are found to be similar to that on Ni(100), except that the barrier to dissociation from the anionic precursor is even smaller on Ni(711). Here, we predict that the dissociative sticking behavior is similar on the two surfaces.« less

The dissociative chemisorption of CO 2 on Ni(100): A quantum dynamics study

DOE PAGES

Farjamnia, Azar; Jackson, Bret

2017-02-21

A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore the dissociative chemisorption of CO 2 on Ni(100). The largest barrier to reaction corresponds to the formation of a bent anionic molecular precursor, bound to the surface by about 0.24 eV. The barrier to dissociation from this state is small. In our computed dissociative sticking probabilities on Ni(100) for molecules, the ground states are in very good agreement with available experimental data, reasonably reproducing the variation in reactivity with collision energy. Vibrational excitation of the incident CO 2 can enhance reactivity, particularly for incident energiesmore » at or below threshold, and there is clear mode specific behavior. Both the vibrational enhancement and the increase in dissociative sticking with surface temperature are much weaker than that found in recent studies of methane and water dissociative chemisorption. The energetics for CO 2 adsorption and dissociation on the stepped Ni(711) surface are found to be similar to that on Ni(100), except that the barrier to dissociation from the anionic precursor is even smaller on Ni(711). Here, we predict that the dissociative sticking behavior is similar on the two surfaces.« less

Application of THz Vibrational Spectroscopy to Molecular Characterization and the Theoretical Fundamentals: An Illustration Using Saccharide Molecules.

PubMed

Zhang, Feng; Wang, Houng-Wei; Tominaga, Keisuke; Hayashi, Michitoshi; Hasunuma, Tomohisa; Kondo, Akihiko

2017-02-01

This work illustrates several theoretical fundamentals for the application of THz vibrational spectroscopy to molecular characterization in the solid state using two different types of saccharide systems as examples. Four subjects have been specifically addressed: (1) the qualitative differences in the molecular vibrational signatures monitored by THz and mid-IR vibrational spectroscopy; (2) the selection rules for THz vibrational spectroscopy as applied to crystalline and amorphous systems; (3) a normal mode simulation, using α-l-xylose as an example; and (4) a rigorous mode analysis to quantify the percentage contributions of the intermolecular and intramolecular vibrations to the normal mode of interest. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optimal locations and orientations of piezoelectric transducers on cylindrical shell based on gramians of contributed and undesired Rayleigh-Ritz modes using genetic algorithm

NASA Astrophysics Data System (ADS)

Biglar, Mojtaba; Mirdamadi, Hamid Reza; Danesh, Mohammad

2014-02-01

In this study, the active vibration control and configurational optimization of a cylindrical shell are analyzed by using piezoelectric transducers. The piezoelectric patches are attached to the surface of the cylindrical shell. The Rayleigh-Ritz method is used for deriving dynamic modeling of cylindrical shell and piezoelectric sensors and actuators based on the Donnel-Mushtari shell theory. The major goal of this study is to find the optimal locations and orientations of piezoelectric sensors and actuators on the cylindrical shell. The optimization procedure is designed based on desired controllability and observability of each contributed and undesired mode. Further, in order to limit spillover effects, the residual modes are taken into consideration. The optimization variables are the positions and orientations of piezoelectric patches. Genetic algorithm is utilized to evaluate the optimal configurations. In this article, for improving the maximum power and capacity of actuators for amplitude depreciation of negative velocity feedback strategy, we have proposed a new control strategy, called "Saturated Negative Velocity Feedback Rule (SNVF)". The numerical results show that the optimization procedure is effective for vibration reduction, and specifically, by locating actuators and sensors in their optimal locations and orientations, the vibrations of cylindrical shell are suppressed more quickly.

Vibration and sound radiation of an electrostatic speaker based on circular diaphragm.

PubMed

Chiang, Hsin-Yuan; Huang, Yu-Hsi

2015-04-01

This study investigated the lumped parameter method (LPM) and distributed parameter method (DPM) in the measurement of vibration and prediction of sound pressure levels (SPLs) produced by an electrostatic speaker with circular diaphragm. An electrostatic speaker with push-pull configuration was achieved by suspending the circular diaphragm (60 mm diameter) between two transparent conductive plates. The transparent plates included a two-dimensional array of holes to enable the visualization of vibrations and avoid acoustic distortion. LPM was used to measure the displacement amplitude at the center of the diaphragm using a scanning vibrometer with the aim of predicting symmetric modes using Helmholtz equations and SPLs using Rayleigh integral equations. DPM was used to measure the amplitude of displacement across the entire surface of the speaker and predict SPL curves. LPM results show that the prediction of SPL associated with the first three symmetric resonant modes is in good agreement with the results of DPM and acoustic measurement. Below the breakup frequency of 375 Hz, the SPL predicted by LPM and DPM are identical with the results of acoustic measurement. This study provides a rapid, accurate method with which to measure the SPL associated with the first three symmetric modes using semi-analytic LPM.

Acoustic Reflection from Surfaces and Shapes

DTIC Science & Technology

1986-06-01

group velocity for the nib normal mode c,(ka) - the phase velocity of the th R-type circumferential wave cf(ka) - the group velocity of the aIh R-type...resonant frequencies of the spheroidal modes of the free vibrating sphere results from setting the denominator in Eq. (A2) set equal to zero, DE ...S. de Benedetti, Nuclear Interactions (Wiley, New York, 1964). 8. H. Uberall, R.D. Doolittle, and J.V. McNicholas, J. Acoust. Soc. Am. 39, 564 (1966

Diffraction Studies of the Atomic Vibrations of Bulk and Surface Atoms in the Reciprocal and Real Spaces of Nanocrystalline SiC

NASA Technical Reports Server (NTRS)

Stelmakh, S.; Grzanka, E.; Weber, H.-P.; Vogel, S.; Palosz, B.; Palosz, B.

2004-01-01

To describe and evaluate the vibrational properties of nanoparticles it is necessary to distinguish between the surface and the core of the particles. Theoretical calculations show that vibrational density of states of the inner atoms of nanograins is similar to bulk material but shifted to higher energies which can be explained by the fact that the gain core is stressed (hardened) due to the presence of internal pressure. Theoretical calculations also show that there is a difference between vibrational properties of a crystal lattice of the grain interior in isolated particles and in a dense (sintered) nanocrystalline material. This is probably due to a coupling of the modes inside the grains via the grain boundaries in dense nanocrystalline bodies. We examined strains present in the surface shell based on examination of diamond and Sic nanocrystals in reciprocal (Bragg-type scattering) and real (PDF analysis) space analysis of neutron diffraction data. Recently we examined the atomic thermal motions in nanocrystalline Sic based on the assumption of a simple Einstein model for uncorrelated atomic notions. According to this model, the Bragg intensity is attenuated as a function of scattering angle by the Debye-Waller factor. Based on this assumption overall temperature factors were determined from the Wilson plots.

Very highly excited vibrational states of LiCN using a discrete variable representation

NASA Astrophysics Data System (ADS)

Henderson, James R.; Tennyson, Jonathan

Calculations are presented for the lowest 900 vibrational (J = 0) states of the LiCN floppy system for a two dimensional potential energy surface (rCN frozen). Most of these states lie well above the barrier separating the two linear isomers of the molecule and the point where the classical dynamics of the system becomes chaotic. Analysis of the wavefunctions of individual states in the high energy region shows that while most have an irregular nodal structure, a significant number of states appear regular - corresponding to solutions of standard, 'mode localized' hamiltonians. Motions corresponding in zero-order to Li-CN and Li-NC normal modes as well as free rotor states are identified. The distribution of level spacings is also studied and yields results in good agreement with those obtained by analysing nodal structures.

Kinetic theory for DNA melting with vibrational entropy

NASA Astrophysics Data System (ADS)

Sensale, Sebastian; Peng, Zhangli; Chang, Hsueh-Chia

2017-10-01

By treating DNA as a vibrating nonlinear lattice, an activated kinetic theory for DNA melting is developed to capture the breakage of the hydrogen bonds and subsequent softening of torsional and bending vibration modes. With a coarse-grained lattice model, we identify a key bending mode with GHz frequency that replaces the hydrogen vibration modes as the dominant out-of-phase phonon vibration at the transition state. By associating its bending modulus to a universal in-phase bending vibration modulus at equilibrium, we can hence estimate the entropic change in the out-of-phase vibration from near-equilibrium all-atom simulations. This and estimates of torsional and bending entropy changes lead to the first predictive and sequence-dependent theory with good quantitative agreement with experimental data for the activation energy of melting of short DNA molecules without intermediate hairpin structures.

Component mode synthesis and large deflection vibration of complex structures. Volume 3: Multiple-mode nonlinear free and forced vibrations of beams using finite element method

NASA Technical Reports Server (NTRS)

Mei, Chuh; Shen, Mo-How

1987-01-01

Multiple-mode nonlinear forced vibration of a beam was analyzed by the finite element method. Inplane (longitudinal) displacement and inertia (IDI) are considered in the formulation. By combining the finite element method and nonlinear theory, more realistic models of structural response are obtained more easily and faster.

Investigating vibrational relaxation in cyanide-bridged transition metal mixed-valence complexes using two-dimensional infrared and infrared pump-probe spectroscopies

PubMed Central

Slenkamp, Karla M.; Lynch, Michael S.; Brookes, Jennifer F.; Bannan, Caitlin C.; Daifuku, Stephanie L.; Khalil, Munira

2016-01-01

Using polarization-selective two-dimensional infrared (2D IR) and infrared pump-probe spectroscopies, we study vibrational relaxation of the four cyanide stretching (νCN) vibrations found in [(NH3)5RuIIINCFeII(CN)5]− (FeRu) dissolved in D2O or formamide and [(NC)5FeIICNPtIV(NH3)4NCFeII(CN)5]4− (FePtFe) dissolved in D2O. These cyanide-bridged transition metal complexes serve as models for understanding the role high frequency vibrational modes play in metal-to-metal charge transfers over a bridging ligand. However, there is currently little information about vibrational relaxation and dephasing dynamics of the anharmonically coupled νCN modes in the electronic ground state of these complexes. IR pump-probe experiments reveal that the vibrational lifetimes of the νCN modes are ∼2 times faster when FeRu is dissolved in D2O versus formamide. They also reveal that the vibrational lifetimes of the νCN modes of FePtFe in D2O are almost four times as long as for FeRu in D2O. Combined with mode-specific relaxation dynamics measured from the 2D IR experiments, the IR pump-probe experiments also reveal that intramolecular vibrational relaxation is occurring in all three systems on ∼1 ps timescale. Center line slope dynamics, which have been shown to be a measure of the frequency-frequency correlation function, reveal that the radial, axial, and trans νCN modes exhibit a ∼3 ps timescale for frequency fluctuations. This timescale is attributed to the forming and breaking of hydrogen bonds between each mode and the solvent. The results presented here along with our previous work on FeRu and FePtFe reveal a picture of coupled anharmonic νCN modes where the spectral diffusion and vibrational relaxation dynamics depend on the spatial localization of the mode on the molecular complex and its specific interaction with the solvent. PMID:27158634

Investigating vibrational relaxation in cyanide-bridged transition metal mixed-valence complexes using two-dimensional infrared and infrared pump-probe spectroscopies.

PubMed

Slenkamp, Karla M; Lynch, Michael S; Brookes, Jennifer F; Bannan, Caitlin C; Daifuku, Stephanie L; Khalil, Munira

2016-03-01

Using polarization-selective two-dimensional infrared (2D IR) and infrared pump-probe spectroscopies, we study vibrational relaxation of the four cyanide stretching (νCN) vibrations found in [(NH3)5Ru(III)NCFe(II)(CN)5](-) (FeRu) dissolved in D2O or formamide and [(NC)5Fe(II)CNPt(IV)(NH3)4NCFe(II)(CN)5](4-) (FePtFe) dissolved in D2O. These cyanide-bridged transition metal complexes serve as models for understanding the role high frequency vibrational modes play in metal-to-metal charge transfers over a bridging ligand. However, there is currently little information about vibrational relaxation and dephasing dynamics of the anharmonically coupled νCN modes in the electronic ground state of these complexes. IR pump-probe experiments reveal that the vibrational lifetimes of the νCN modes are ∼2 times faster when FeRu is dissolved in D2O versus formamide. They also reveal that the vibrational lifetimes of the νCN modes of FePtFe in D2O are almost four times as long as for FeRu in D2O. Combined with mode-specific relaxation dynamics measured from the 2D IR experiments, the IR pump-probe experiments also reveal that intramolecular vibrational relaxation is occurring in all three systems on ∼1 ps timescale. Center line slope dynamics, which have been shown to be a measure of the frequency-frequency correlation function, reveal that the radial, axial, and trans νCN modes exhibit a ∼3 ps timescale for frequency fluctuations. This timescale is attributed to the forming and breaking of hydrogen bonds between each mode and the solvent. The results presented here along with our previous work on FeRu and FePtFe reveal a picture of coupled anharmonic νCN modes where the spectral diffusion and vibrational relaxation dynamics depend on the spatial localization of the mode on the molecular complex and its specific interaction with the solvent.

Phonon thermodynamics of iron and cementite

NASA Astrophysics Data System (ADS)

Mauger, Lisa Mary

The vibrational properties of materials are essential to understanding material stability and thermodynamics. In this thesis I outline vibrational thermodynamic models and the experimental tools that provide evidence on phonon behavior. The introductory section discusses the history of metallurgy and thermodynamic theory, with an emphasis on the role of iron and cementite, two important components of steels. The thermodynamic framework for understanding vibrational material behavior is provided alongside the growing body of experimental and computational tools that provide physical insight on vibrational properties. The high temperature vibrational behavior of iron and cementite are explored within this context in the final chapters. Body-centered-cubic iron exhibits decreasing phonon energies at elevated temperatures. The observed energy change in not uniform across phonon modes in iron, and specific phonon modes show significant decreases in energy that are not explained by simple vibrational models. This anomalously energy decrease is linked to the second-nearest-neighbor interactions in the bcc structure, through examination of fitted interatomic force constants. The large changes in phonon energy result in a significant increase in the vibrational entropy, called the nonharmonic vibrational entropy, which emulates the temperature behavior of the magnetic entropy across the Curie temperature. The nonharmonic vibrational entropy is attributed to interactions between the vibrations and state of magnetic disorder in the material, which persists above the magnetic transitions and extends the stability region of the bcc phase. Orthorombic cementite, Fe3C, exhibits anisotropic magneto-volume behavior in the ferromagnetic phase including regions very low thermal expansion. The phonon modes of cementite show anomalous temperature dependence, with low energy phonon modes increasing their energy at elevated temperatures in the ferromagnetic phase. This behavior is reversed after the magnetic transition and these same phonon modes lower their energies with temperature, consistent with observed thermal expansion. This atypical phonon behavior lowers the vibrational entropy of cementite up to the Curie temperature. The experimentally observed increase in low energy acoustic phonons affects the elastic behavior of Fe3C, increasing the isotropy of elastic response. First principles calculations link the observed phonon energy increases to specific vibrational modes that are polarized along the b-axis, which aligns with the closest Fe-Fe bonding direction. The nonharmonic behavior of the vibrational modes are discussed in the context of other observations of anomalous anisotropic magneto-volume behavior in Fe3C.

Review of measured vibration and noise environments experienced by passengers in aircraft and in ground transportation systems

NASA Technical Reports Server (NTRS)

Stephens, D. G.

1975-01-01

Measured vibration and interior noise data are presented for a number of air and surface vehicles. Consideration is given to the importance of direction effects; of vehicle operations such as take-off, cruise, and landing; and of measurement location on the level and frequency of the measurements. Various physical measurement units or descriptors are used to quantify and compare the data. Results suggest the range of vibration and noise associated with a particular mode of transportation and illustrate the comparative levels in terms of each of the descriptors. Collectively, the results form a data base which may be useful in assessing the ride of existing or future systems relative to vehicles in current operation.

Vibrational Softening of a Protein on Ligand Binding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balog, Erica; Perahia, David; Smith, Jeremy C

2011-01-01

Neutron scattering experiments have demonstrated that binding of the cancer drug methotrexate softens the low-frequency vibrations of its target protein, dihydrofolate reductase (DHFR). Here, this softening is fully reproduced using atomic detail normal-mode analysis. Decomposition of the vibrational density of states demonstrates that the largest contributions arise from structural elements of DHFR critical to stability and function. Mode-projection analysis reveals an increase of the breathing-like character of the affected vibrational modes consistent with the experimentally observed increased adiabatic compressibility of the protein on complexation.

Spurious-Mode Control of Same-Phase Drive-Type Ultrasonic Motor

NASA Astrophysics Data System (ADS)

Aoyagi, Manabu; Watanabe, Hiroyuki; Tomikawa, Yoshiro; Takano, Takehiro

2002-05-01

A same-phase drive-type ultrasonic motor requires a single power source for its operation. In particular, self-oscillation driving is useful for driving a small ultrasonic motor. This type of ultrasonic motor has a spurious mode close to the operation frequency on its stator vibrator. The spurious vibration mode affects the oscillation frequency of a self-oscillation drive circuit. Hence the spurious vibration mode should be restrained or moved away from the neighborhood of the operation frequency. In this paper, we report that an inductor connected at an electrical control terminal provided on standby electrodes for the reverse rotation operation controls only the spurious vibration mode. The effect of an inductor connected at the control terminal was clarified by the simulation of an equivalent circuit and some experiments.

Ultrasonic level sensors for liquids under high pressure

NASA Technical Reports Server (NTRS)

Zuckerwar, A. J.; Mazel, D. S.; Hodges, D. Y.

1986-01-01

An ultrasonic level sensor of novel design continuously measures the level of a liquid subjected to a high pressure (up to about 40 MPa), as is sometimes required for the effective transfer of the liquid. The sensor operates as a composite resonator fabricated from a standard high-pressure plug. A flat-bottom hole is machined into the plug along its center line. An ultrasonic transducer is bonded rigidly to the interior surface of the bottom wall, while the exterior surface is in contact with the liquid. Although the bottom wall is designed to satisfy the pressure code, it is still sufficiently thin to permit ready excitation of the axisymmetric plate modes of vibration. The liquid level is measured by a conventional pulse-echo technique. A prototype sensor was tested successfully in a 2300-l water vessel at pressures up to about 37 MPa. A spectral analysis of the transmitted pulse reveals that the flexural, extensional, thickness-shear, and radial plate modes are excited into vibration, but none of these appears to be significantly affected by the pressurization of the liquid.

Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces.

PubMed

Szabó, István; Czakó, Gábor

2017-11-30

We describe a novel theoretical approach to the bimolecular nucleophilic substitution (S N 2) reactions that is based on analytical potential energy surfaces (PESs) obtained by fitting a few tens of thousands high-level ab initio energy points. These PESs allow computing millions of quasi-classical trajectories thereby providing unprecedented statistical accuracy for S N 2 reactions, as well as performing high-dimensional quantum dynamics computations. We developed full-dimensional ab initio PESs for the F - + CH 3 Y [Y = F, Cl, I] systems, which describe the direct and indirect, complex-forming Walden-inversion, the frontside attack, and the new double-inversion pathways as well as the proton-transfer channels. Reaction dynamics simulations on the new PESs revealed (a) a novel double-inversion S N 2 mechanism, (b) frontside complex formation, (c) the dynamics of proton transfer, (d) vibrational and rotational mode specificity, (e) mode-specific product vibrational distributions, (f) agreement between classical and quantum dynamics, (g) good agreement with measured scattering angle and product internal energy distributions, and (h) significant leaving group effect in accord with experiments.

Acoustic resonance spectroscopy (ARS): ARS300 operations manual, software version 2.01

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

Acoustic Resonance Spectroscopy (ARS) is a nondestructive evaluation technology developed at the Los Alamos National Laboratory. The ARS technique is a fast, safe, and nonintrusive technique that is particularly useful when a large number of objects need to be tested. Any physical object, whether solid, hollow, or fluid filled, has many modes of vibration. These modes of vibration, commonly referred to as the natural resonant modes or resonant frequencies, are determined by the object`s shape, size, and physical properties, such as elastic moduli, speed of sound, and density. If the object is mechanically excited at frequencies corresponding to its characteristicmore » natural vibrational modes, a resonance effect can be observed when small excitation energies produce large amplitude vibrations in the object. At other excitation frequencies, i.e., vibrational response of the object is minimal.« less

Electrostatic spring softening in redundant degree of freedom resonators

NASA Technical Reports Server (NTRS)

Hayworth, Ken J. (Inventor); Shcheglov, Kirill V. (Inventor); Humphreys, Todd E. (Inventor); Challoner, A. Dorian (Inventor)

2004-01-01

The present invention discloses an isolated electrostatic biased resonator gyroscope. The gyroscope includes an isolated resonator having a first and a second differential vibration mode, a baseplate supporting the isolated resonator, a plurality of excitation affixed to the baseplate for exciting the first differential vibration mode, a plurality of sensing electrodes affixed to the baseplate for sensing movement of the gyroscope through the second differential vibration mode and a plurality of bias electrodes affixed to the baseplate for trimming isolation of the resonator and substantially minimizing frequency split between the first and second differential vibration modes. Typically, the isolated resonator comprises a proof mass and a counterbalancing plate with the bias electrodes disposed on the baseplate below.

Multiple tuned mass damper based vibration mitigation of offshore wind turbine considering soil-structure interaction

NASA Astrophysics Data System (ADS)

Hussan, Mosaruf; Sharmin, Faria; Kim, Dookie

2017-08-01

The dynamics of jacket supported offshore wind turbine (OWT) in earthquake environment is one of the progressing focuses in the renewable energy field. Soil-structure interaction (SSI) is a fundamental principle to analyze stability and safety of the structure. This study focuses on the performance of the multiple tuned mass damper (MTMD) in minimizing the dynamic responses of the structures objected to seismic loads combined with static wind and wave loads. Response surface methodology (RSM) has been applied to design the MTMD parameters. The analyses have been performed under two different boundary conditions: fixed base (without SSI) and flexible base (with SSI). Two vibration modes of the structure have been suppressed by multi-mode vibration control principle in both cases. The effectiveness of the MTMD in reducing the dynamic response of the structure is presented. The dynamic SSI plays an important role in the seismic behavior of the jacket supported OWT, especially resting on the soft soil deposit. Finally, it shows that excluding the SSI effect could be the reason of overestimating the MTMD performance.

Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pradhan, Ekadashi; Brown, Alex, E-mail: alex.brown@ualberta.ca

2016-05-07

A six-dimensional potential energy surface (PES) for formyl fluoride (HFCO) is fit in a sum-of-products form using neural network exponential fitting functions. The ab initio data upon which the fit is based were computed at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12]/cc-pVTZ-F12 level of theory. The PES fit is accurate (RMSE = 10 cm{sup −1}) up to 10 000 cm{sup −1} above the zero point energy and covers most of the experimentally measured IR data. The PES is validated by computing vibrational energies for both HFCO and deuterated formyl fluoride (DFCO) using block improved relaxationmore » with the multi-configuration time dependent Hartree approach. The frequencies of the fundamental modes, and all other vibrational states up to 5000 cm{sup −1} above the zero-point energy, are more accurate than those obtained from the previous MP2-based PES. The vibrational frequencies obtained on the PES are compared to anharmonic frequencies at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory obtained using second-order vibrational perturbation theory. The new PES will be useful for quantum dynamics simulations for both HFCO and DFCO, e.g., studies of intramolecular vibrational redistribution leading to unimolecular dissociation and its laser control.« less

Understanding the effect of hammering process on the vibration characteristics of cymbals

NASA Astrophysics Data System (ADS)

Kuratani, F.; Yoshida, T.; Koide, T.; Mizuta, T.; Osamura, K.

2016-09-01

Cymbals are thin domed plates used as percussion instruments. When cymbals are struck, they vibrate and radiate sound. Cymbals are made through spin forming, hammering, and lathing. The spin forming creates the basic shape of the cymbal, which determines its basic vibration characteristics. The hammering and lathing produce specific sound adjustments by changing the cymbal's vibration characteristics. In this study, we study how hammering cymbals affects their vibration characteristics. The hammering produces plastic deformation (small, shallow dents) on the cymbal's surface, generating residual stresses throughout it. These residual stresses change the vibration characteristics. We perform finite element analysis of a cymbal to obtain its stress distribution and the resulting change in vibration characteristics. To reproduce the stress distribution, we use thermal stress analysis, and then with this stress distribution we perform vibration analysis. These results show that each of the cymbal's modes has a different sensitivity to the thermal load (i.e., hammering). This difference causes changes in the frequency response and the deflection shape that significantly improves the sound radiation efficiency. In addition, we explain the changes in natural frequencies by the stress and modal strain energy distributions.

Franck-Condon fingerprinting of vibration-tunneling spectra.

PubMed

Berrios, Eduardo; Sundaradevan, Praveen; Gruebele, Martin

2013-08-15

We introduce Franck-Condon fingerprinting as a method for assigning complex vibration-tunneling spectra. The B̃ state of thiophosgene (SCCl2) serves as our prototype. Despite several attempts, assignment of its excitation spectrum has proved difficult because of near-degenerate vibrational frequencies, Fermi resonance between the C-Cl stretching mode and the Cl-C-Cl bending mode, and large tunneling splittings due to the out-of-plane umbrella mode. Hence, the spectrum has never been fitted to an effective Hamiltonian. Our assignment approach replaces precise frequency information with intensity information, eliminating the need for double resonance spectroscopy or combination differences, neither of which have yielded a full assignment thus far. The dispersed fluorescence spectrum of each unknown vibration-tunneling state images its character onto known vibrational progressions in the ground state. By using this Franck-Condon fingerprint, we were able to determine the predominant character of several vibration-tunneling states and assign them; in other cases, the fingerprinting revealed that the states are strongly mixed and cannot be characterized with a simple normal mode assignment. The assigned transitions from vibration-tunneling wave functions that were not too strongly mixed could be fitted within measurement uncertainty by an effective vibration-tunneling Hamiltonian. A fit of all observed vibration-tunneling states will require a full resonance-tunneling Hamiltonian.

VCD Robustness of the Amide-I and Amide-II Vibrational Modes of Small Peptide Models.

PubMed

Góbi, Sándor; Magyarfalvi, Gábor; Tarczay, György

2015-09-01

The rotational strengths and the robustness values of amide-I and amide-II vibrational modes of For(AA)n NHMe (where AA is Val, Asn, Asp, or Cys, n = 1-5 for Val and Asn; n = 1 for Asp and Cys) model peptides with α-helix and β-sheet backbone conformations were computed by density functional methods. The robustness results verify empirical rules drawn from experiments and from computed rotational strengths linking amide-I and amide-II patterns in the vibrational circular dichroism (VCD) spectra of peptides with their backbone structures. For peptides with at least three residues (n ≥ 3) these characteristic patterns from coupled amide vibrational modes have robust signatures. For shorter peptide models many vibrational modes are nonrobust, and the robust modes can be dependent on the residues or on their side chain conformations in addition to backbone conformations. These robust VCD bands, however, provide information for the detailed structural analysis of these smaller systems. © 2015 Wiley Periodicals, Inc.

A macroscopic non-destructive testing system based on the cantilever-sample contact resonance

NASA Astrophysics Data System (ADS)

Fu, Ji; Lin, Lizhi; Zhou, Xilong; Li, Yingwei; Li, Faxin

2012-12-01

Detecting the inside or buried defects in materials and structures is always a challenge in the field of nondestructive testing (NDT). In this paper, enlightened by the operation principle of the contact resonance force microscopy or atomic force acoustic microscopy (AFAM), we proposed a macroscopic NDT system based on contact resonance of the cantilever-sample surface to detect the local stiffness variations in materials or structures. We fabricated a piezoelectric unimorph with the dimension typically of 150 mm × 8 mm × 2 mm to act as a macroscopic cantilever, whose flexural mode vibration was driven by a wideband power amplifier together with a signal generator. The vibration signal of the macroscopic cantilever is detected by a high sensitive strain gauge bonded on the cantilever surface which is much more stable than the laser diode sensor in AFAM, thus making it very suitable for outdoor operations. Scanning is realized by a three-dimensional motorized stage with the Z axis for pressing force setting. The whole system is controlled by a LabVIEW-based homemade software. Like the AFAM, this NDT system can also work in two modes, i.e., the single-frequency mode and the resonance-tracking mode. In the latter mode, the contact stiffness at each pixel of the sample can be obtained by using the measured contact resonance frequency and a beam dynamics model. Testing results of this NDT system on a grid structure with an opaque panel show that in both modes the prefabricated defect beneath the panel can be detected and the grid structures can be clearly "seen," which indicates the validity of this NDT system. The sensitivity of this NDT system was also examined.

Non-Coalescence in Microgravity: Science and Technology

NASA Technical Reports Server (NTRS)

Neitzel, G. Paul; Nagy, P.; Carnasciali, M. I.; DellAversana, P.; Vetrano, M. R.; Chen, J.-C.; Kuo, C. W.

2002-01-01

In this project we examine non-coalescence and non-wetting phenomena driven by either thermocapillary convection or forced motion of one surface relative to the other. In both cases, the non-coalescence or non-wetting is enabled by the existence of a lubricating layer of gas that exists to keep the two surfaces in question from coming into contact with one another. Recent progress has been made on several fronts: 1) measurement of the vibrational modes of pinned droplets; 2) development of an apparatus for the measurement of the frictional forces associated with a non-wetting droplet sliding over a solid surface; 3) measurements of the failure modes for non-wetting droplets and the influence of static electric charge on failure-, and 4) numerical simulation of a two-dimensional non-wetting droplet revealing a possible explanation for why the phenomenon has not been able to be observed using water as the droplet liquid. Issue 1) above is of relevance to the use of non-wetting droplets as positioning mechanisms and vibration dampers in a microgravity environment; issue 2) relates to the use of non-wetting droplets as nearly 'frictionless' bearings in low-load applications. Understanding of the failure modes identified in 3) is of importance to any potential application and the numerical simulations conducted under 4) allow us to obtain information about these systems that is currently not available through experimentation Each of these topics will be discussed briefly during the presentation.

Modeling and analysis of circular flexural-vibration-mode piezoelectric transformer.

PubMed

Huang, Yihua; Huang, Wei

2010-12-01

We propose a circular flexural-vibration-mode piezoelectric transformer and perform a theoretical analysis of the transformer. An equivalent circuit is derived from the equations of piezoelectricity and the Hamilton's principle. With this equivalent circuit, the voltage gain ratio, input impedance, and the efficiency of the circular flexural-vibration-mode piezoelectric transformer can be determined. The basic behavior of the transformer is shown by numerical results.

Raman and surface enhanced Raman spectroscopy of amino acids and peptide

NASA Astrophysics Data System (ADS)

Yuan, Xiaojuan; Gu, Huaimin; Wu, Jiwei; Kang, Jian; Dong, Xiao

2009-08-01

Surface enhanced Raman scattering (SERS) is potentially tool in the characterization of biomolecules such as amino acids, complicated peptides and proteins, and even tissues or living cells. Amino acids and short peptides contain different functional groups. Therefore, they are suitable for the investigations of the competitive-interactions of these functional groups with colloidal silver surfaces. In this paper, Normal Raman and SERS of amino acids Leucine and Isoleucine and short peptide Leu-Leu were measured on the silver colloidal substrate. Raman shifts that stem from different vibrational mode in the molecular inner structure, and the variations of SERS of the samples were analyzed in this study. The results show that different connection of one methyl to the main chains of the isomer amino acids resulted in different vibration modes in the Normal Raman spectra of Leucine and Isoleucine. In the SERS spectra of the isomer amino acids, all frequency shifts are expressed more differently than those in Normal Raman spectra of solid state. Orientation of this isomer amino acids, as well as specific-competitive interactions of their functional groups with the colloidal silver surface, were speculated by detailed spectral analysis of the obtained SERS spectra. In addition, the dipeptide Leu-Leu, as the corresponding homodipeptide of Leucine, was also measured adsorbed on the colloidal silver surface. The SERS spectrum of Leu-Leu is different from its corresponding amino acid Leucine but both of them are adsorbed on the silver surface through the carboxylate moiety.

Normal mode analysis on the relaxation of an excited nitromethane molecule in argon bath

NASA Astrophysics Data System (ADS)

Rivera-Rivera, Luis; Wagner, Albert

In our previous work [J. Chem. Phys. 142, 014303 (2015)] classical molecular dynamics simulations followed in an Ar bath the relaxation of nitromethane (CH3NO2) instantaneously excited by statistically distributing 50 kcal/mol among all its internal degrees of freedom. The 300 K Ar bath was at pressures of 10 to 400 atm, a range spanning the breakdown of the isolated binary collision approximation. Both rotational and vibrational energies exhibit multi-exponential decay. This study explores mode-specific mechanisms at work in the decay process. With the separation of rotation and vibration developed by Rhee and Kim [J. Chem. Phys. 107, 1394 (1997)], one can show that the vibrational kinetic energy decomposes only into vibrational normal modes while the rotational and Coriolis energies decompose into both vibrational and rotational normal modes. Then the saved CH3NO2 positions and momenta can be converted into mode-specific energies whose decay over 1000 ps can be monitored. The results identify vibrational and rotational modes that promote/resist energy lost and drive multi-exponential behavior. Increasing pressure can be shown to increasingly interfere with post-collision IVR. The work was supported by the U.S. Department of Energy, Office of Science, Chemical Sciences, Geosciences, and Biosciences Division.

Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in a full-symmetry approach

NASA Astrophysics Data System (ADS)

Lapierre, David; Alijah, Alexander; Kochanov, Roman; Kokoouline, Viatcheslav; Tyuterev, Vladimir

2016-10-01

Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of O163 were determined using a previously developed efficient approach, which combines hyperspherical coordinates and a complex absorbing potential. The calculations are based on a recently computed potential energy surface of ozone determined with a spectroscopic accuracy [Tyuterev et al., J. Chem. Phys. 139, 134307 (2013), 10.1063/1.4821638]. The effect of permutational symmetry on rovibrational dynamics and the density of resonance states in O3 is discussed in detail. Correspondence between quantum numbers appropriate for short- and long-range parts of wave functions of the rovibrational continuum is established. It is shown, by symmetry arguments, that the allowed purely vibrational (J =0 ) levels of O163 and O183, both made of bosons with zero nuclear spin, cannot dissociate on the ground-state potential energy surface. Energies and wave functions of bound states of the ozone isotopologue O163 with rotational angular momentum J =0 and 1 up to the dissociation threshold were also computed. For bound levels, good agreement with experimental energies is found: The rms deviation between observed and calculated vibrational energies is 1 cm-1. Rotational constants were determined and used for a simple identification of vibrational modes of calculated levels.

Optical Calibration Process Developed for Neural-Network-Based Optical Nondestructive Evaluation Method

NASA Technical Reports Server (NTRS)

Decker, Arthur J.

2004-01-01

A completely optical calibration process has been developed at Glenn for calibrating a neural-network-based nondestructive evaluation (NDE) method. The NDE method itself detects very small changes in the characteristic patterns or vibration mode shapes of vibrating structures as discussed in many references. The mode shapes or characteristic patterns are recorded using television or electronic holography and change when a structure experiences, for example, cracking, debonds, or variations in fastener properties. An artificial neural network can be trained to be very sensitive to changes in the mode shapes, but quantifying or calibrating that sensitivity in a consistent, meaningful, and deliverable manner has been challenging. The standard calibration approach has been difficult to implement, where the response to damage of the trained neural network is compared with the responses of vibration-measurement sensors. In particular, the vibration-measurement sensors are intrusive, insufficiently sensitive, and not numerous enough. In response to these difficulties, a completely optical alternative to the standard calibration approach was proposed and tested successfully. Specifically, the vibration mode to be monitored for structural damage was intentionally contaminated with known amounts of another mode, and the response of the trained neural network was measured as a function of the peak-to-peak amplitude of the contaminating mode. The neural network calibration technique essentially uses the vibration mode shapes of the undamaged structure as standards against which the changed mode shapes are compared. The published response of the network can be made nearly independent of the contaminating mode, if enough vibration modes are used to train the net. The sensitivity of the neural network can be adjusted for the environment in which the test is to be conducted. The response of a neural network trained with measured vibration patterns for use on a vibration isolation table in the presence of various sources of laboratory noise is shown. The output of the neural network is called the degradable classification index. The curve was generated by a simultaneous comparison of means, and it shows a peak-to-peak sensitivity of about 100 nm. The following graph uses model generated data from a compressor blade to show that much higher sensitivities are possible when the environment can be controlled better. The peak-to-peak sensitivity here is about 20 nm. The training procedure was modified for the second graph, and the data were subjected to an intensity-dependent transformation called folding. All the measurements for this approach to calibration were optical. The peak-to-peak amplitudes of the vibration modes were measured using heterodyne interferometry, and the modes themselves were recorded using television (electronic) holography.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lykkebo, Jacob; Solomon, Gemma C., E-mail: gsolomon@nano.ku.dk; Romano, Giuseppe

Electronic devices composed of single molecules constitute the ultimate limit in the continued downscaling of electronic components. A key challenge for single-molecule electronics is to control the temperature of these junctions. Controlling heating and cooling effects in individual vibrational modes can, in principle, be utilized to increase stability of single-molecule junctions under bias, to pump energy into particular vibrational modes to perform current-induced reactions, or to increase the resolution in inelastic electron tunneling spectroscopy by controlling the life-times of phonons in a molecule by suppressing absorption and external dissipation processes. Under bias the current and the molecule exchange energy, whichmore » typically results in heating of the molecule. However, the opposite process is also possible, where energy is extracted from the molecule by the tunneling current. Designing a molecular “heat sink” where a particular vibrational mode funnels heat out of the molecule and into the leads would be very desirable. It is even possible to imagine how the vibrational energy of the other vibrational modes could be funneled into the “cooling mode,” given the right molecular design. Previous efforts to understand heating and cooling mechanisms in single molecule junctions have primarily been concerned with small models, where it is unclear which molecular systems they correspond to. In this paper, our focus is on suppressing heating and obtaining current-induced cooling in certain vibrational modes. Strategies for cooling vibrational modes in single-molecule junctions are presented, together with atomistic calculations based on those strategies. Cooling and reduced heating are observed for two different cooling schemes in calculations of atomistic single-molecule junctions.« less

Generation of interior cavity noise due to window vibration excited by turbulent flows past a generic side-view mirror

NASA Astrophysics Data System (ADS)

Yao, Hua-Dong; Davidson, Lars

2018-03-01

We investigate the interior noise caused by turbulent flows past a generic side-view mirror. A rectangular glass window is placed downstream of the mirror. The window vibration is excited by the surface pressure fluctuations and emits the interior noise in a cuboid cavity. The turbulent flows are simulated using a compressible large eddy simulation method. The window vibration and interior noise are predicted with a finite element method. The wavenumber-frequency spectra of the surface pressure fluctuations are analyzed. The spectra are identified with some new features that cannot be explained by the Chase model for turbulent boundary layers. The spectra contain a minor hydrodynamic domain in addition to the hydrodynamic domain caused by the main convection of the turbulent boundary layer. The minor domain results from the local convection of the recirculating flow. These domains are formed in bent elliptic shapes. The spanwise expansion of the wake is found causing the bending. Based on the wavenumber-frequency relationships in the spectra, the surface pressure fluctuations are decomposed into hydrodynamic and acoustic components. The acoustic component is more efficient in the generation of the interior noise than the hydrodynamic component. However, the hydrodynamic component is still dominant at low frequencies below approximately 250 Hz since it has low transmission losses near the hydrodynamic critical frequency of the window. The structural modes of the window determine the low-frequency interior tonal noise. The combination of the mode shapes of the window and cavity greatly affects the magnitude distribution of the interior noise.

Localization and anharmonicity of the vibrational modes for GC Watson-Crick and Hoogsteen base pairs.

PubMed

Bende, Attila; Bogdan, Diana; Muntean, Cristina M; Morari, Cristian

2011-12-01

We present an ab initio study of the vibrational properties of cytosine and guanine in the Watson-Crick and Hoogsteen base pair configurations. The results are obtained by using two different implementations of the DFT method. We assign the vibrational frequencies to cytosine or to guanine using the vibrational density of states. Next, we investigate the importance of anharmonic corrections for the vibrational modes. In particular, the unusual anharmonic effect of the H(+) vibration in the case of the Hoogsteen base pair configuration is discussed.

Modelling of magnetostriction of transformer magnetic core for vibration analysis

NASA Astrophysics Data System (ADS)

Marks, Janis; Vitolina, Sandra

2017-12-01

Magnetostriction is a phenomenon occurring in transformer core in normal operation mode. Yet in time, it can cause the delamination of magnetic core resulting in higher level of vibrations that are measured on the surface of transformer tank during diagnostic tests. The aim of this paper is to create a model for evaluating elastic deformations in magnetic core that can be used for power transformers with intensive vibrations in order to eliminate magnetostriction as a their cause. Description of the developed model in Matlab and COMSOL software is provided including restrictions concerning geometry and properties of materials, and the results of performed research on magnetic core anisotropy are provided. As a case study modelling of magnetostriction for 5-legged 200 MVA power transformer with the rated voltage of 13.8/137kV is conducted, based on which comparative analysis of vibration levels and elastic deformations is performed.

Active damping of modal vibrations by force apportioning

NASA Technical Reports Server (NTRS)

Hallauer, W. L., Jr.

1980-01-01

Force apportioning, a method of active structural damping based on that used in modal vibration testing of isolating modes by multiple shaker excitation, was analyzed and numerically simulated. A distribution of as few forces as possible on the structure is chosen so as to maximally affect selected vibration modes while minimally exciting all other modes. The accuracy of numerical simulations of active damping, active damping of higher-frequency modes, and studies of imperfection sensitivity are discussed. The computer programs developed are described and possible refinements of the research are examined.

Various methods of determining the natural frequencies and damping of composite cantilever plates. 1. Exact solution for the binomial model of deformation

NASA Astrophysics Data System (ADS)

Skel'chik, V. S.; Ryabov, V. M.

1996-11-01

On the basis of the classical theory of thin anisotropic laminated plates the article analyzes the free vibrations of rectangular cantilever plates made of fibrous composites. The application of Kantorovich's method for the binomial representation of the shape of the elastic surface of a plate yielded for two unknown functions a system of two connected differential equations and the corresponding boundary conditions at the place of constraint and at the free edge. The exact solution for the frequencies and forms of the free vibrations was found with the use of Laplace transformation with respect to the space variable. The magnitudes of several first dimensionless frequencies of the bending and torsional vibrations of the plate were calculated for a wide range of change of two dimensionless complexes, with the dimensions of the plate and the anisotropy of the elastic properties of the material taken into account. The article shows that with torsional vibrations the warping constraint at the fixed end explains the apparent dependence of the shear modulus of the composite on the length of the specimen that had been discovered earlier on in experiments with a torsional pendulum. It examines the interaction and transformation of the second bending mode and of the first torsional mode of the vibrations. It analyzes the asymptotics of the dimensionless frequencies when the length of the plate is increased, and it shows that taking into account the bending-torsion interaction in strongly anisotropic materials type unidirectional carbon reinforced plastic can reduce substantially the frequencies of the bending vibrations but has no effect (within the framework of the binomial model) on the frequencies of the torsional vibrations.

High-Power Characteristics of Thickness Shear Mode for Textured SrBi2Nb2O9 Ceramics

NASA Astrophysics Data System (ADS)

Ogawa, Hirozumi; Kawada, Shinichiro; Kimura, Masahiko; Higuchi, Yukio; Takagi, Hiroshi

2009-09-01

The high-power piezoelectric characteristics of the thickness shear mode for <00l> oriented ceramics of bismuth layer structured ferroelectrics (BLSF), SrBi2Nb2O9 (SBN), were studied by the constant current driving method. These textured ceramics were fabricated by the templated grain growth (TGG) method, and the Lotgering factor was 95%. The vibration of the thickness shear mode in the textured SBN ceramics was stable at the vibration velocity of 2.0 m/s. The resonant frequency was almost constant with increasing vibration velocity in the textured SBN ceramics, however, it decreased with increasing vibration velocity in the randomly oriented SBN ceramics. In the case of Pb(Mn,Nb)O3-Pb(Zr,Ti)O3 ceramics, the vibration velocity of the thickness shear mode was saturated at more than 0.3 m/s, and the resonant frequency decreased at lower vibration velocity than in the case of SBN ceramics. The dissipation power density of the textured SBN ceramics was the lowest among those of the randomly oriented SBN and Pb(Mn,Nb)O3-PZT ceramics. The thickness shear mode of textured SBN ceramics is a good candidate for high-power piezoelectric applications.

Machine fault feature extraction based on intrinsic mode functions

NASA Astrophysics Data System (ADS)

Fan, Xianfeng; Zuo, Ming J.

2008-04-01

This work employs empirical mode decomposition (EMD) to decompose raw vibration signals into intrinsic mode functions (IMFs) that represent the oscillatory modes generated by the components that make up the mechanical systems generating the vibration signals. The motivation here is to develop vibration signal analysis programs that are self-adaptive and that can detect machine faults at the earliest onset of deterioration. The change in velocity of the amplitude of some IMFs over a particular unit time will increase when the vibration is stimulated by a component fault. Therefore, the amplitude acceleration energy in the intrinsic mode functions is proposed as an indicator of the impulsive features that are often associated with mechanical component faults. The periodicity of the amplitude acceleration energy for each IMF is extracted by spectrum analysis. A spectrum amplitude index is introduced as a method to select the optimal result. A comparison study of the method proposed here and some well-established techniques for detecting machinery faults is conducted through the analysis of both gear and bearing vibration signals. The results indicate that the proposed method has superior capability to extract machine fault features from vibration signals.

Controlling coupled bending-twisting vibrations of anisotropic composite wing

NASA Astrophysics Data System (ADS)

Ryabov, Victor; Yartsev, Boris

2018-05-01

The paper discusses the possibility to control coupled bending-twisting vibrations of anisotropic composite wing by means of the monoclinic structures in the reinforcement of the plating. Decomposing the potential straining energy and kinetic energy of natural vibration modes into interacting and non-interacting parts, it became possible to introduce the two coefficients that integrally consider the effect of geometry and reinforcement structure upon the dynamic response parameters of the wing. The first of these coefficients describes the elastic coupling of the natural vibration modes, the second coefficient describes the inertial one. The paper describes the numerical studies showing how the orientation of considerably anisotropic CRP layers in the plating affects natural frequencies, loss factors, coefficients of elastic and inertial coupling for several lower tones of natural bending-twisting vibrations of the wing. Besides, for each vibration mode, partial values of the above mentioned dynamic response parameters were determined by means of the relationships for orthotropic structures where instead of "free" shearing modulus in the reinforcement plant, "pure" shearing modulus is used. Joint analysis of the obtained results has shown that each pair of bending-twisting vibration modes has its orientation angle ranges of the reinforcing layers where the inertial coupling caused by asymmetry of the cross-section profile with respect to the main axes of inertia decreases, down to the complete extinction, due to the generation of the elastic coupling in the plating material. These ranges are characterized by the two main features: 1) the difference in the natural frequencies of the investigated pair of bending-twisting vibration modes is the minimum and 2) natural frequencies of bending-twisting vibrations belong to a stretch restricted by corresponding partial natural frequencies of the investigated pair of vibration modes. This result is of practical importance because it enables approximate analysis of real composite wings with complex geometry in the existing commercial software packages.

Measuring rectilinear flow within the anterior chamber in phacoemulsification procedures.

PubMed

Oki, Kotaro

2004-08-01

To measure and photograph rectilinear flow generated in an anterior chamber model during different power phases of phacoemulsification. Oki Eye Surgery Center, Tokyo, Japan. An ultrasound (US) needle was fitted to a Sovereign WhiteStar (AMO) phacoemulsification unit. The sleeved needle was inserted into a silicone test chamber filled with balanced salt solution with glutation (BSS Plus). An LV-1610 laser Doppler vibrometer (Ono-Sokki) captured and processed the velocity and displacement of vibrations on the surface of the test chamber. Measurements were processed in a CF-520 Fast Fourier Transform (FFT) analyzer with the results shown in real time on the FFT analyzer and displayed on a computer monitor using 3-dimensional software. Four US delivery modes were measured: WhiteStar DB, WhiteStar CF, continuous mode, and short-pulse mode at 6 pulses per second (pps). Flow and vacuum were set at 20 cc/min and 200 mm Hg, respectively, and US power was 20% and 50%. Schlieren photography of the fluid flow was performed with an ultra-high-speed Memrecam fx 6000 camera (NAC Image Technology). The peak vibration velocity (m/s) and displacement at the distal end of the test chamber were greatest for continuous mode, followed by short pulse (6 pps), WhiteStar DB, and WhiteStar CF, in descending order. At 20% power, the US needle generated a peak velocity of 8.64 x 10(-3) m/s in continuous mode, 7.30 x 10(-3) m/s in short-pulse mode, 5.03 x 10(-3) m/s in DB mode, and 3.74 x 10(-3) m/s in CF mode. At 50% power, the US needle generated a peak velocity of 12.8 x 10(-3) m/s in continuous mode, 10.9 x 10(-3) m/s in short-pulse mode, 8.52 x 10(-3) m/s in DB mode, and 6.37 x 10(-3) m/s in CF mode. Schlieren photography showed the greatest wave speed, intensity, and turbulence in continuous mode and the least with the WhiteStar modes. Peak vibration velocity and amplitude of displacement were less with the WhiteStar delivery modes than with continuous power or short-pulse modes. A similar reduction was seen in the rectilinear flow under Schlieren photography. Attenuation of rectilinear flow and turbulence patterns may have clinical implications for the corneal endothelium during phacoemulsification.

Triboelectric nanogenerator built on suspended 3D spiral structure as vibration and positioning sensor and wave energy harvester.

PubMed

Hu, Youfan; Yang, Jin; Jing, Qingshen; Niu, Simiao; Wu, Wenzhuo; Wang, Zhong Lin

2013-11-26

An unstable mechanical structure that can self-balance when perturbed is a superior choice for vibration energy harvesting and vibration detection. In this work, a suspended 3D spiral structure is integrated with a triboelectric nanogenerator (TENG) for energy harvesting and sensor applications. The newly designed vertical contact-separation mode TENG has a wide working bandwidth of 30 Hz in low-frequency range with a maximum output power density of 2.76 W/m(2) on a load of 6 MΩ. The position of an in-plane vibration source was identified by placing TENGs at multiple positions as multichannel, self-powered active sensors, and the location of the vibration source was determined with an error less than 6%. The magnitude of the vibration is also measured by the output voltage and current signal of the TENG. By integrating the TENG inside a buoy ball, wave energy harvesting at water surface has been demonstrated and used for lighting illumination light, which shows great potential applications in marine science and environmental/infrastructure monitoring.

Analysis of the vibration modes of piezoelectric circular microdiaphragms

NASA Astrophysics Data System (ADS)

Olfatnia, M.; Singh, V. R.; Xu, T.; Miao, J. M.; Ong, L. S.

2010-08-01

The vibration modes of a piezoelectric circular microdiaphragm (PCM) are visualized and investigated in this paper. The PCM was previously fabricated by combining sol-gel PZT thin film and MEMS technology (Olfatnia et al 2010 J. Micromech. Microeng. 20 015007). We used a reflection digital holography microscope to visualize different frequency modes. It was found that the degeneracy of the modes with at least one nodal diameter is broken, even though it was expected that these orthogonal modes are degenerated in frequency (Meirovitch 1967 Analytical Methods in Vibrations (New York: Macmillan)). These non-degenerated modes are correlated to the lack of symmetry of the PCM, mainly imposed by the top electrode configuration. The theoretical and experimental measurements of the resonance frequency of different modes show that even though for the first fundamental mode, the diaphragm behaves more like a membrane, in higher modes the stiffness contribution increases, for instance, from 6% in mode (0, 1) to 46% in mode (0, 3). Finite element simulations demonstrate that the frequency shift of the PCM to mass loading increases in higher frequency modes. This shift is almost 8.5 times higher in mode (0, 3) than in mode (0, 1). The impedance characterization of the PCM shows that by applying higher excitation voltages, more vibration modes can be excited. However, these higher voltages induce geometric nonlinearities in the PCM, which in turn increases the resonant frequency of the device.

An experimental system for the study of active vibration control - Development and modeling

NASA Astrophysics Data System (ADS)

Batta, George R.; Chen, Anning

A modular rotational vibration system designed to facilitate the study of active control of vibrating systems is discussed. The model error associated with four common types of identification problems has been studied. The general multiplicative uncertainty shape for a vibration system is small in low frequencies, large at high frequencies. The frequency-domain error function has sharp peaks near the frequency of each mode. The inability to identify a high-frequency mode causes an increase of uncertainties at all frequencies. Missing a low-frequency mode causes the uncertainties to be much larger at all frequencies than missing a high-frequency mode. Hysteresis causes a small increase of uncertainty at low frequencies, but its overall effect is relatively small.

Coherent coupling of molecular resonators with a microcavity mode

NASA Astrophysics Data System (ADS)

Shalabney, A.; George, J.; Hutchison, J.; Pupillo, G.; Genet, C.; Ebbesen, T. W.

2015-01-01

The optical hybridization of the electronic states in strongly coupled molecule-cavity systems have revealed unique properties, such as lasing, room temperature polariton condensation and the modification of excited electronic landscapes involved in molecular isomerization. Here we show that molecular vibrational modes of the electronic ground state can also be coherently coupled with a microcavity mode at room temperature, given the low vibrational thermal occupation factors associated with molecular vibrations, and the collective coupling of a large ensemble of molecules immersed within the cavity-mode volume. This enables the enhancement of the collective Rabi-exchange rate with respect to the single-oscillator coupling strength. The possibility of inducing large shifts in the vibrational frequency of selected molecular bonds should have immediate consequences for chemistry.

Various vibration modes in a silicon ring resonator driven by p–n diode actuators formed in the lateral direction

NASA Astrophysics Data System (ADS)

Tsushima, Takafumi; Asahi, Yoichi; Tanigawa, Hiroshi; Furutsuka, Takashi; Suzuki, Kenichiro

2018-06-01

In this paper, we describe p–n diode actuators that are formed in the lateral direction on resonators. Because previously reported p–n diode actuators, which were driven by a force parallel to the electrostatic force induced in a p–n diode, were fabricated in the perpendicular direction to the surface, the fabrication process to satisfy the requirement of realizing a p–n junction set in the middle of the plate thickness has been difficult. The resonators in this work are driven by p–n diodes formed in the lateral direction, making the process easy. We have fabricated a silicon ring resonator that has in-plane vibration using p–n–p and n–p–n diode actuators formed in the lateral direction. First, we consider a space charge model that can sufficiently accurately describe the force induced in p–n diode actuators and compare it with the capacitance model used in most computer simulations. Then, we show that multiplying the vibration amplitude calculated by computer simulation by the modification coefficient of 4/3 provides the vibration amplitude in the p–n diode actuators. Good agreement of the theory with experimental results of the in-plane vibration measured for silicon ring resonators is obtained. The computer simulation is very useful for evaluating various vibration modes in resonators driven by the p–n diode actuators. The small amplitude of the p–n diode actuator measured in this work is expected to increase greatly with increased doping of the actuator.

Raman intensity and vibrational modes of armchair CNTs

NASA Astrophysics Data System (ADS)

Hur, Jaewoong; Stuart, Steven J.

2017-07-01

Raman intensity changes and frequency patterns have been studied using the various armchair (n, n) to understand the variations of bond polarizability, in regard to changing diameters, lengths, and the number of atoms in the (n, n). The Raman intensity trends of the (n, n) are validated by those of Cn isomers. For frequency trends, similar frequency patterns and frequency inward shifts for the (n, n) are characterized. Also, VDOS trends of the (n, n) expressing Raman modes are interpreted. The decomposition of vibrational modes in the (n, n) into radial, longitudinal, and tangential mode is beneficially used to recognize the distinct characteristics of vibrational modes.

Experimental Evidence of the Tonic Vibration Reflex during Whole-Body Vibration of the Loaded and Unloaded Leg

PubMed Central

Zaidell, Lisa N.; Mileva, Katya N.; Sumners, David P.; Bowtell, Joanna L.

2013-01-01

Increased muscle activation during whole-body vibration (WBV) is mainly ascribed to a complex spinal and supraspinal neurophysiological mechanism termed the tonic vibration reflex (TVR). However, TVR has not been experimentally demonstrated during low-frequency WBV, therefore this investigation aimed to determine the expression of TVR during WBV.  Whilst seated, eight healthy males were exposed to either vertical WBV applied to the leg via the plantar-surface of the foot, or Achilles tendon vibration (ATV) at 25Hz and 50Hzfor 70s. Ankle plantar-flexion force, tri-axial accelerations at the shank and vibration source, and surface EMG activity of m. soleus (SOL) and m. tibialis anterior (TA) were recorded from the unloaded and passively loaded leg to simulate body mass supported during standing.  Plantar flexion force was similarly augmented by WBV and ATV and increased over time in a load- and frequency dependent fashion. SOL and TA EMG amplitudes increased over time in all conditions independently of vibration mode. 50Hz WBV and ATV resulted in greater muscle activation than 25Hz in SOL when the shank was loaded and in TA when the shank was unloaded despite the greater transmission of vertical acceleration from source to shank with 25Hz and WBV, especially during loading. Low-amplitude WBV of the unloaded and passively loaded leg produced slow tonic muscle contraction and plantar-flexion force increase of similar magnitudes to those induced by Achilles tendon vibration at the same frequencies. This study provides the first experimental evidence supporting the TVR as a plausible mechanism underlying the neuromuscular response to whole-body vibration. PMID:24386466

Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

DOE PAGES

Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong; ...

2018-04-15

Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, andmore » it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.« less

Multimode Jahn-Teller effect in bulk systems: A case of the N V0 center in diamond

NASA Astrophysics Data System (ADS)

Zhang, Jianhua; Wang, Cai-Zhuang; Zhu, Zizhong; Liu, Qing Huo; Ho, Kai-Ming

2018-04-01

The multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (N V0 ) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the N V0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the N V0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, and it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the N V0 center.

Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong

Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, andmore » it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.« less

Effect of sonic application mode on the resin-dentin bond strength and dentin permeability of self-etching systems.

PubMed

Mena-Serrano, Alexandra; Costa, Thays Regina Ferreira da; Patzlaff, Rafael Tiago; Loguercio, Alessandro Dourado; Reis, Alessandra

2014-10-01

To compare manual and sonic adhesive application modes in terms of the permeability and microtensile bond strength of a self-etching adhesive applied in the one-step or two-step protocol. Self-etching All Bond SE (Bisco) was applied as a one- or a two-step adhesive under manual or sonic vibration modes on flat occlusal dentin surfaces of 64 human molars. Half of the teeth were used to measure the hydraulic conductance of dentin at 200 cm H₂O hydrostatic pressure for 5 min immediately after the adhesive application. In the other half, composite buildups (Opallis) were constructed incrementally to create resin-dentin sticks with a cross-sectional area of 0.8 mm² to be tested in tension (0.5 mm/min) immediately after restoration placement. Data were analyzed using a two-way ANOVA and Tukey's test (α = 0.05). The fluid conductance of dentin was significantly reduced by the sonic vibration mode for both adhesives, but no effect on the bond strength values was observed for either adhesive. The sonic application mode at an oscillating frequency of 170 Hz can reduce the fluid conductance of the one- and two-step All Bond SE adhesive when applied on dentin.

Dynamics and couplings of N-H stretching excitations of guanosine-cytidine base pairs in solution.

PubMed

Yang, Ming; Szyc, Łukasz; Röttger, Katharina; Fidder, Henk; Nibbering, Erik T J; Elsaesser, Thomas; Temps, Friedrich

2011-05-12

N-H stretching vibrations of hydrogen-bonded guanosine-cytidine (G·C) base pairs in chloroform solution are studied with linear and ultrafast nonlinear infrared (IR) spectroscopy. Assignment of the IR-active bands in the linear spectrum is made possible by combining structural information on the hydrogen bonds in G·C base pairs with literature results of density functional theory calculations, and empirical relations connecting frequency shifts and intensity of the IR-active vibrations. A local mode representation of N-H stretching vibrations is adopted, consisting of ν(G)(NH(2))(f) and ν(C)(NH(2))(f) modes for free NH groups of G and C, and of ν(G)(NH(2))(b), ν(G)(NH), and ν(C)(NH(2))(b) modes associated with N-H stretching motions of hydrogen-bonded NH groups. The couplings and relaxation dynamics of the N-H stretching excitations are studied with femtosecond mid-infrared two-dimensional (2D) and pump-probe spectroscopy. The N-H stretching vibrations of the free NH groups of G and C have an average population lifetime of 2.4 ps. Besides a vibrational population lifetime shortening to subpicosecond values observed for the hydrogen-bonded N-H stretching vibrations, the 2D spectra reveal vibrational excitation transfer from the ν(G)(NH(2))(b) mode to the ν(G)(NH) and/or ν(C)(NH(2))(b) modes. The underlying intermode vibrational couplings are on the order of 10 cm(-1).

Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

NASA Astrophysics Data System (ADS)

Han, Huixian; Li, Anyang; Guo, Hua

2014-12-01

A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S0) electronic state has been constructed by fitting ˜37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm-1. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm-1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.

Quasi-steady vortical structures in vertically vibrating soap films

NASA Astrophysics Data System (ADS)

Vega, José M.; Higuera, F. J.; Weidman, P. D.

1998-10-01

An analysis of the quasi-steady streaming of the liquid in a vertically vibrated horizontal soap film is reported. The air around the soap film is seen to play a variety of roles: it transmits normal and tangential oscillatory stresses to the film, damps out Marangoni waves, and forces non-oscillatory deflection of the film and tangential motion of the liquid. Non-oscillatory volume forcing originating inside the liquid is also analysed. This forcing dominates the quasi-steady streaming when the excitation frequency is close to the eigenfrequency of a Marangoni mode of the soap film, while both volume forcing in the liquid and surface forcing of the gas on the liquid are important when no Marangoni mode resonates. Different manners by which the combined forcings can induce quasi-steady streaming motion are discussed and some numerical simulations of the quasi-steady liquid flow are presented.

Active vibration control using a modal-domain fiber optic sensor

NASA Technical Reports Server (NTRS)

Cox, David E.

1992-01-01

A closed-loop control experiment is described in which vibrations of a cantilevered beam are suppressed using measurements from a modal-domain fiber optic sensor. Modal-domain sensors are interference between the modes of a few-mode optical waveguide to detect strain. The fiber is bonded along the length of the beam and provides a measurement related to the strain distribution on the surface of the beam. A model for the fiber optic sensor is derived, and this model is integrated with the dynamic model of the beam. A piezoelectric actuator is also bonded to the beam and used to provide control forces. Control forces are obtained through dynamic compensation of the signal from the fiber optic sensor. The compensator is implemented with a real-time digital controller. Analytical models are verified by comparing simulations to experimental results for both open-loop and closed-loop configurations.

Full-dimensional quantum calculations of the vibrational states of H5(+).

PubMed

Song, Hongwei; Lee, Soo-Ying; Yang, Minghui; Lu, Yunpeng

2013-03-28

Full-dimensional quantum calculations of the vibrational states of H5(+) have been performed on the accurate potential energy surface developed by Xie et al. [J. Chem. Phys. 122, 224307 (2005)]. The zero point energies of H5(+), H4D(+), D4H(+), and D5(+) and their ground-state geometries are presented and compared with earlier theoretical results. The first 10 low-lying excited states of H5(+) are assigned to the fundamental, overtone, and combination of the H2-H3(+) stretch, the shared proton hopping and the out-of-plane torsion. The ground-state torsional tunneling splitting, the fundamental of the photon hopping mode and the first overtone of the torsion mode are 87.3 cm(-1), 354.4 cm(-1), and 444.0 cm(-1), respectively. All of these values agree well with the diffusion Monte Carlo and multi-configuration time-dependent Hartree results where available.

The interface of SrTiO3 and H2O from density functional theory molecular dynamics

PubMed Central

Spijker, P.; Foster, A. S.

2016-01-01

We use dispersion-corrected density functional theory molecular dynamics simulations to predict the ionic, electronic and vibrational properties of the SrTiO3/H2O solid–liquid interface. Approximately 50% of surface oxygens on the planar SrO termination are hydroxylated at all studied levels of water coverage, the corresponding number being 15% for the planar TiO2 termination and 5% on the stepped TiO2-terminated surface. The lateral ordering of the hydration structure is largely controlled by covalent-like surface cation to H2O bonding and surface corrugation. We find a featureless electronic density of states in and around the band gap energy region at the solid–liquid interface. The vibrational spectrum indicates redshifting of the O–H stretching band due to surface-to-liquid hydrogen bonding and blueshifting due to high-frequency stretching vibrations of OH fragments within the liquid, as well as strong suppression of the OH stretching band on the stepped surface. We find highly varying rates of proton transfer above different SrTiO3 surfaces, owing to differences in hydrogen bond strength and the degree of dissociation of incident water. Trends in proton dynamics and the mode of H2O adsorption among studied surfaces can be explained by the differential ionicity of the Ti–O and Sr–O bonds in the SrTiO3 crystal. PMID:27713660

Acoustic Mode Hybridization in a Single Dimer of Gold Nanoparticles.

PubMed

Girard, Adrien; Gehan, Hélène; Mermet, Alain; Bonnet, Christophe; Lermé, Jean; Berthelot, Alice; Cottancin, Emmanuel; Crut, Aurélien; Margueritat, Jérémie

2018-06-13

The acoustic vibrations of single monomers and dimers of gold nanoparticles were investigated by measuring for the first time their ultralow-frequency micro-Raman scattering. This experiment provides access not only to the frequency of the detected vibrational modes but also to their damping rate, which is obscured by inhomogeneous effects in measurements on ensembles of nano-objects. This allows a detailed analysis of the mechanical coupling occurring between two close nanoparticles (mediated by the polymer surrounding them) in the dimer case. Such coupling induces the hybridization of the vibrational modes of each nanoparticle, leading to the appearance in the Raman spectra of two ultralow-frequency modes corresponding to the out-of-phase longitudinal and transverse (with respect to the dimer axis) quasi-translations of the nanoparticles. Additionally, it is also shown to shift the frequency of the quadrupolar modes of the nanoparticles. Experimental results are interpreted using finite-element simulations, which enable the unambiguous identification of the detected modes and despite the simplifications made lead to a reasonable reproduction of their measured frequencies and quality factors. The demonstrated feasibility of low-frequency Raman scattering experiments on single nano-objects opens up new possibilities to improve the understanding of nanoscale vibrations with this technique being complementary with single nano-object time-resolved spectroscopy as it gives access to different vibrational modes.

Surface-enhanced infrared absorption spectroscopy of cytosine using gold film deposited on CaF2 substrate

NASA Astrophysics Data System (ADS)

Kumar, Naveen; Thomas, S.; Tokas, R. B.; Padma, N.; Kshirsagar, R. J.

2018-04-01

Surface-enhanced infrared absorption (SEIRA) studies of cytosine adsorbed on the thermally evaporated gold film on CaF2 have been carried out in transmission mode. SEIRA spectrum down to 0.1 µM was observed owing to the plasmonic effect of the gold nano film. Cytosine molecules appear to adsorb on the film via C=O and NH groups as evidenced by the red shift observed in the stretching vibrations of the above groups. The molecules assume a perpendicular orientation with respect to the surface.

Prey-sensing and orientational behaviors of sand scorpions

NASA Astrophysics Data System (ADS)

Brownell, Philip

2000-03-01

Sand scorpions use exquisitely sensitive vibrational and chemosensory systems to locate prey and identify prospective mates active on the sand surface. Prey location is determined by input to a static array of 8 vibration-sensitive receptors, each responding as phase-locked accelerometers to compressional and surface waves conducted through sand. Angular orientation of the target is determined from passing surface (Rayleigh) waves, target distance possibly from the time delay between arrival of compressional and surface waves. For localization and identification of prospective mates, male scorpions use sexually dimorphic chemosensory appendages, the pectines, which are swept over a static stimulus field (chemical trail deposited on sand). These organs support a 2D array of closely-spaced (freq = 100/mm) sensilla containing more than 10^6 neurons, all projecting with great topographic precision to the central nervous system. Movement of this sensory array over a static stimulus field creates timing within the sensory signal. The potential importance of timing as a means of increasing sensitivity and selectivity of sensory response in two distinctly different modes is discussed.

Design of vibration sensor based on fiber Bragg grating

NASA Astrophysics Data System (ADS)

Zhang, Zhengyi; Liu, Chuntong

2017-12-01

Fiber grating is a kind of new type of fiber optic light source device which has been rapidly changing in the refractive index of the core in recent years. Especially, it can realize the high precision of the external parameters by means of the special structure design and the encapsulation technology [1, 2]. In this paper, a fiber grating vibration sensor which is suitable for vibration monitoring in key areas is designed based on the technical background of vibration monitoring system. The sensor uses a single beam structure and pastes the fiber Bragg grating (FBG) to measure the vibration wavelength on the surface. When the vibration is simply harmonic vibration, the Bragg reflection wavelength will change periodically, and the periodic variation of the wavelength curve can be measured by the fiber grating demodulator, then the correctness of the experimental results is verified. In this paper, through the analysis of the data measured by the demodulator, the MATLAB software is used to verify the data, and the different frequency domains, the modes, and the phase frequency curves are obtained. The measurement range is 0 Hz-100 Hz, and the natural frequency is 90.6 Hz.

Torsion-wagging tunneling and vibrational states in hydrazine determined from its ab initio potential energy surface

NASA Astrophysics Data System (ADS)

Łodyga, Wiesław; Makarewicz, Jan

2012-05-01

Geometries, anharmonic vibrations, and torsion-wagging (TW) multiplets of hydrazine and its deuterated species are studied using high-level ab initio methods employing the second-order Møller-Plesset perturbation theory (MP2) as well as the coupled cluster singles and doubles model including connected triple corrections, CCSD(T), in conjunction with extended basis sets containing diffuse and core functions. To describe the splitting patterns caused by tunneling in TW states, the 3D potential energy surface (PES) for the large-amplitude TW modes is constructed. Stationary points in the 3D PES, including equivalent local minima and saddle points are characterized. Using this 3D PES, a flexible Hamiltonian is built numerically and then employed to solve the vibrational problem for TW coupled motion. The calculated ground state rav structure is expected to be more reliable than the experimental one that has been determined using a simplified structural model. The calculated fundamental frequencies allowed resolution of the assignment problems discussed earlier in the literature. The determined energy barriers, including the contributions from the small-amplitude vibrations, to the tunneling of the symmetric and antisymmetric wagging mode of 1997 cm-1 and 3454 cm-1, respectively, are in reasonable agreement with the empirical estimates of 2072 cm-1 and 3312 cm-1, respectively [W. Łodyga et al. J. Mol. Spectrosc. 183, 374 (1997), 10.1006/jmsp.1997.7271]. However, the empirical torsion barrier of 934 cm-1 appears to be overestimated. The ab initio calculations yield two torsion barriers: cis and trans of 744 cm-1 and 2706 cm-1, respectively. The multiplets of the excited torsion states are predicted from the refined 3D PES.

Anomalous vibrational properties in the continuum limit of glasses

NASA Astrophysics Data System (ADS)

Shimada, Masanari; Mizuno, Hideyuki; Ikeda, Atsushi

2018-02-01

The low-temperature thermal properties of glasses are anomalous with respect to those of crystals. These thermal anomalies indicate that the low-frequency vibrational properties of glasses differ from those of crystals. Recent studies revealed that, in the simplest model of glasses, i.e., the harmonic potential system, phonon modes coexist with soft localized modes in the low-frequency (continuum) limit. However, the nature of low-frequency vibrational modes of more realistic models is still controversial. In the present work, we study the Lennard-Jones (LJ) system using large-scale molecular-dynamics (MD) simulation and establish that the vibrational property of the LJ glass converges to coexistence of the phonon modes and the soft localized modes in the continuum limit as in the case of the harmonic potential system. Importantly, we find that the low-frequency vibrations are rather sensitive to the numerical scheme of potential truncation, which is usually implemented in the MD simulation, and this is the reason why contradictory arguments have been reported by previous works. We also discuss the physical origin of this sensitiveness by means of a linear stability analysis.

First principles study of vibrational dynamics of ceria-titania hybrid clusters

NASA Astrophysics Data System (ADS)

Majid, Abdul; Bibi, Maryam

2017-04-01

Density functional theory based calculations were performed to study vibrational properties of ceria, titania, and ceria-titania hybrid clusters. The findings revealed the dominance of vibrations related to oxygen when compared to those of metallic atoms in the clusters. In case of hybrid cluster, the softening of normal modes related to exterior oxygen atoms in ceria and softening/hardening of high/low frequency modes related to titania dimmers are observed. The results calculated for monomers conform to symmetry predictions according to which three IR and three Raman active modes were detected for TiO2, whereas two IR active and one Raman active modes were observed for CeO2. The comparative analysis indicates that the hybrid cluster CeTiO4 contains simultaneous vibrational fingerprints of the component dimmers. The symmetry, nature of vibrations, IR and Raman activity, intensities, and atomic involvement in different modes of the clusters are described in detail. The study points to engineering of CeTiO4 to tailor its properties for technological visible region applications in photocatalytic and electrochemical devices.

Computational Study of Nonequilibrium Chemistry in High Temperature Flows

NASA Astrophysics Data System (ADS)

Doraiswamy, Sriram

Recent experimental measurements in the reflected shock tunnel CUBRC LENS-I facility raise questions about our ability to correctly model the recombination processes in high enthalpy flows. In the carbon dioxide flow, the computed shock standoff distance over the Mars Science Laboratory (MSL) shape was less than half of the experimental result. For the oxygen flows, both pressure and heat transfer data on the double cone geometry were not correctly predicted. The objective of this work is to investigate possible reasons for these discrepancies. This process involves systematically addressing different factors that could possibly explain the differences. These factors include vibrational modeling, role of electronic states and chemistry-vibrational coupling in high enthalpy flows. A state-specific vibrational model for CO2, CO, O2 and O system is devised by taking into account the first few vibrational states of each species. All vibrational states with energies at or below 1 eV are included in the present work. Of the three modes of vibration in CO2 , the antisymmetric mode is considered separately from the symmetric stretching mode and the doubly degenerate bending modes. The symmetric and the bending modes are grouped together since the energy transfer rates between the two modes are very large due to Fermi resonance. The symmetric and bending modes are assumed to be in equilibrium with the translational and rotational modes. The kinetic rates for the vibrational-translation energy exchange reactions, and the intermolecular and intramolecular vibrational-vibrational energy exchange reactions are based on experimental data to the maximum extent possible. Extrapolation methods are employed when necessary. This vibrational model is then coupled with an axisymmetric computational fluid dynamics code to study the expansion of CO2 in a nozzle. The potential role of low lying electronic states is also investigated. Carbon dioxide has a single excited state just below the dissociation limit. CO and O recombine exclusively to this excited state and then relaxes to the ground electronic state. A simple model is proposed to represent the effect of this intermediate state in the recombination process. Preliminary results show that this excited electronic state is a potential reason for increased shock standoff distance observed in LENS facility. The general role of chemistry-vibrational coupling in modeling recombination dominated flows is also investigated. A state-specific model is developed to analyze the complex chemistry-vibration coupling present in high enthalpy nozzle flows. A basic model is formulated assuming molecules are formed at a specific vibrational level and then allowed to relax through a series of vibration-vibration and vibration-translation processes. This is carried out assuming that the molecules behave as either harmonic or anharmonic oscillators. The results are compared with the standard vibration-chemistry model for high enthalpy nozzle flows. Next, a prior recombination model that accounts for the rotational-vibrational coupling is used to obtain prior recombination distribution. A distribution of recombining states is obtained as a function of the total energy available to the system. The results of this model are compared with recent experiments. Additionally, a reduced model is formulated using the concepts of the state-specific model. The results of this reduced model is compared with the state specific model.

The Transition from Hydrogen Bonding to Ionization in (HCI)n(NH3)n and (HCI)n(H2O)n Clusters: Consequences for Anharmonic Vibrational Spectroscopy

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Gerber, R. Benny; Janda, Kenneth C.; Kwak, Dochan (Technical Monitor)

2001-01-01

Anharmonic vibrational frequencies and intensities are calculated for 1:1 and 2:2 (HCl)(sub n)(NH3)(sub n) and (HCl)(sub n)(H2O)(sub n) complexes, employing the correlation-corrected vibrational self-consistent field method with ab initio potential surfaces at the MP2/TZP computational level. In this method, the anharmonic coupling between all vibrational modes is included, which is found to be important for the systems studied. For the 4:4 (HCl)(sub n)(H2O)(sub n) complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Just as the (HCl)(sub n)(NH3)(sub n) structure switches from hydrogen-bonded to ionic for n=2, the (HCl)(sub n)(H2O)(sub n) switches to ionic structure for n=4. For (HCl)2(H2O)2, the lowest energy structure corresponds to the hydrogen-bonded form. However, configurations of the ionic form are separated from this minimum by a barrier of less than an O-H stretching quantum. This suggests the possibility of experiments on ionization dynamics using infrared excitation of the hydrogen-bonded form. The strong cooperative effects on the hydrogen bonding, and concomitant transition to ionic bonding, makes an accurate estimate of the large anharmonicity crucial for understanding the infrared spectra of these systems. The anharmonicity is typically of the order of several hundred wave numbers for the proton stretching motions involved in hydrogen or ionic bonding, and can also be quite large for the intramolecular modes. In addition, the large cooperative effects in the 2:2 and higher order (HCl(sub n)(H2O)(sub n) complexes may have interesting implications for solvation of hydrogen halides at ice surfaces.

Vibrational modes in thymine molecule from an ab initio MO calculation

NASA Astrophysics Data System (ADS)

Aida, Misako; Kaneko, Motohisa; Dupuis, Michel; Ueda, Toyotoshi; Ushizawa, Koichi; Ito, Gen; Kumakura, Akiko; Tsuboi, Masamichi

1997-03-01

Ab initio self-consistent field molecular orbital (SCF MO) calculations have been made of the thymine molecule for the equilibrium geometry, harmonic force constants, vibrational frequencies, vibrational modes, infrared intensities, and Raman intensities. The results have been correlated with the observed Raman and infrared spectra of thymine crystalline powder.

Interpreting Quasi-Thermal Effects in Ultrafast Spectroscopy of Hydrogen-Bonded Systems.

PubMed

Stingel, Ashley M; Petersen, Poul B

2018-03-15

Vibrational excitation of molecules in the condensed phase relaxes through vibrational modes of decreasing energy to ultimately generate an equilibrium state in which the energy is distributed among low-frequency modes. In ultrafast vibrational spectroscopy, changes in the vibrational features of hydrogen-bonded NH and OH stretch modes are typically observed to persist long after these high-frequency vibrations have relaxed. Due to the resemblance to the spectral changes caused by heating the sample, these features are typically described as arising from a hot ground state. However, these spectral features appear on ultrafast time scales that are much too fast to result from a true thermal state, and significant differences between the thermal difference spectrum and the induced quasi-thermal changes in ultrafast spectroscopy are often observed. Here, we examine and directly compare the thermal and quasi-thermal responses of the hydrogen-bonded homodimer of 7-azaindole with temperature-dependent FTIR spectroscopy and ultrafast mid-IR continuum spectroscopy. We find that the thermal difference spectra contain contributions from both dissociation of the hydrogen bonds and from frequency shifts due to changes in the thermal population of low-frequency modes. The transient spectra in ultrafast vibrational spectroscopy are also found to contain two contributions: initial frequency shifts over 2.3 ± 0.11 ps associated with equilibration of the initial excitation, and frequency shifts associated with the excitation of several fingerprint modes, which decay over 21.8 ± 0.11 ps, giving rise to a quasi-thermal response caused by a distribution of fingerprint modes being excited within the sample ensemble. This resembles the thermal frequency shifts due to population changes of low-frequency modes, but not the overall thermal spectrum, which is dominated by features caused by dimer dissociation. These findings provide insight into the changes in the vibrational spectrum from different origins and are important for assigning, analyzing, and comparing features in thermal and ultrafast vibrational spectroscopy of hydrogen-bonded complexes.

Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet.

PubMed

Rana, Malay Kumar; Chandra, Amalendu

2013-05-28

The behavior of water near a graphene sheet is investigated by means of ab initio and classical molecular dynamics simulations. The wetting of the graphene sheet by ab initio water and the relation of such behavior to the strength of classical dispersion interaction between surface atoms and water are explored. The first principles simulations reveal a layered solvation structure around the graphene sheet with a significant water density in the interfacial region implying no drying or cavitation effect. It is found that the ab initio results of water density at interfaces can be reproduced reasonably well by classical simulations with a tuned dispersion potential between the surface and water molecules. Calculations of vibrational power spectrum from ab initio simulations reveal a shift of the intramolecular stretch modes to higher frequencies for interfacial water molecules when compared with those of the second solvation later or bulk-like water due to the presence of free OH modes near the graphene sheet. Also, a weakening of the water-water hydrogen bonds in the vicinity of the graphene surface is found in our ab initio simulations as reflected in the shift of intermolecular vibrational modes to lower frequencies for interfacial water molecules. The first principles calculations also reveal that the residence and orientational dynamics of interfacial water are somewhat slower than those of the second layer or bulk-like molecules. However, the lateral diffusion and hydrogen bond relaxation of interfacial water molecules are found to occur at a somewhat faster rate than that of the bulk-like water molecules. The classical molecular dynamics simulations with tuned Lennard-Jones surface-water interaction are found to produce dynamical results that are qualitatively similar to those of ab initio molecular dynamics simulations.

Calibration of piezoelectric RL shunts with explicit residual mode correction

NASA Astrophysics Data System (ADS)

Høgsberg, Jan; Krenk, Steen

2017-01-01

Piezoelectric RL (resistive-inductive) shunts are passive resonant devices used for damping of dominant vibration modes of a flexible structure and their efficiency relies on the precise calibration of the shunt components. In the present paper improved calibration accuracy is attained by an extension of the local piezoelectric transducer displacement by two additional terms, representing the flexibility and inertia contributions from the residual vibration modes not directly addressed by the shunt damping. This results in an augmented dynamic model for the targeted resonant vibration mode, in which the residual contributions, represented by two correction factors, modify both the apparent transducer capacitance and the shunt circuit impedance. Explicit expressions for the correction of the shunt circuit inductance and resistance are presented in a form that is generally applicable to calibration formulae derived on the basis of an assumed single-mode structure, where modal interaction has been neglected. A design procedure is devised and subsequently verified by a numerical example, which demonstrates that effective mitigation can be obtained for an arbitrary vibration mode when the residual mode correction is included in the calibration of the RL shunt.

Structural and vibrational study of a neurotransmitter molecule: Dopamine [4-(2-aminoethyl) benzene-1,2-diol

NASA Astrophysics Data System (ADS)

Jha, Omkant; Yadav, T. K.; Yadav, R. A.

2018-01-01

Structural and vibrational studies for the most stable conformer of dopamine {4-(2-Aminoethyl) benzene-1, 2-diol} have been carried out at the DFT/B3LYP/6-311 ++G** level using the Gaussian 09 software. The IR and Raman spectra have been recorded and analyzed in light of the computed vibrational parameters using the DFT and the PEDs computed with the help of the GAR2PED software. Some of the fundamentals have considerably changed frequencies in going from benzene to dopamine. Except the rocking and wagging modes of the NH2 group the other four modes are pure group modes. The rocking and wagging modes of the NH2 group show mixing with the other modes. The two Osbnd H stretching vibrations are highly localized modes. The Kekule phenyl ring stretching mode is found to remain almost unchanged. The HOMO-LUMO study suggests the existence of charge transfer within the molecule and the energy gap supports the pharmacological active property of the dopamine molecule. The NBO analysis has been carried out to understand the proper and improper hydrogen bonding.

Picosecond ultrasonics study of the vibrational modes of a nanostructure

NASA Astrophysics Data System (ADS)

Antonelli, G. Andrew; Maris, Humphrey J.; Malhotra, Sandra G.; Harper, James M. E.

2002-03-01

We report experiments in which a subpicosecond pump light pulse is used to excite vibrations in a nanostructure consisting of a periodic array of copper wires embedded in a glass matrix on a silicon substrate. The motion of the wires after excitation is detected using a time-delayed probe light pulse. From the measured data, it is possible to determine the frequencies νn and damping rates Γn of a number of the normal modes of the structure. These modes have frequencies lying in the range 1-30 GHz. By comparison of the measured νn and Γn with the frequencies and damping rates calculated from a computer simulation of the vibrations of the nanostructure, we have been able to deduce the vibration patterns of six of the normal modes.

Characteristics of the First Longitudinal-Fourth Bending Mode Linear Ultrasonic Motors

NASA Astrophysics Data System (ADS)

Park, Taegone; Kim, Beomjin; Kim, Myong-Ho; Uchino, Kenji

2002-11-01

Linear ultrasonic motors using a combination of the first longitudinal mode and the fourth bending mode were designed and fabricated. The driving characteristics of the motors, which were composed of a straight metal bar bonded with piezoelectric ceramic vibrators as a driving element, were measured. Unimorph and bimorph ceramic vibrators were attached on three kinds of metal bars for constructing the stators of the linear motors. As results, motors made with the bimorph ceramic vibrators had higher velocity than motors of the unimorph vibrators. As a metal bar for stator, magnesium alloy, which has lower elastic coefficient than aluminum alloy, was better for the motors.

A modal aeroelastic analysis scheme for turbomachinery blading. M.S. Thesis - Case Western Reserve Univ. Final Report

NASA Technical Reports Server (NTRS)

Smith, Todd E.

1991-01-01

An aeroelastic analysis is developed which has general application to all types of axial-flow turbomachinery blades. The approach is based on linear modal analysis, where the blade's dynamic response is represented as a linear combination of contributions from each of its in-vacuum free vibrational modes. A compressible linearized unsteady potential theory is used to model the flow over the oscillating blades. The two-dimensional unsteady flow is evaluated along several stacked axisymmetric strips along the span of the airfoil. The unsteady pressures at the blade surface are integrated to result in the generalized force acting on the blade due to simple harmonic motions. The unsteady aerodynamic forces are coupled to the blade normal modes in the frequency domain using modal analysis. An iterative eigenvalue problem is solved to determine the stability of the blade when the unsteady aerodynamic forces are included in the analysis. The approach is demonstrated by applying it to a high-energy subsonic turbine blade from a rocket engine turbopump power turbine. The results indicate that this turbine could undergo flutter in an edgewise mode of vibration.

The workings of a molecular thermometer: the vibrational excitation of carbon tetrachloride by a solvent.

PubMed

Graham, Polly B; Matus, Kira J M; Stratt, Richard M

2004-09-15

An intriguing energy-transfer experiment was recently carried out in methanol/carbon tetrachloride solutions. It turned out to be possible to watch vibrational energy accumulating in three of carbon tetrachloride's modes following initial excitation of O-H and C-H stretches in methanol, in effect making those CCl(4) modes "molecular thermometers" reporting on methanol's relaxation. In this paper, we use the example of a CCl(4) molecule dissolved in liquid argon to examine, on a microscopic level, just how this kind of thermal activation occurs in liquid solutions. The fact that even the lowest CCl(4) mode has a relatively high frequency compared to the intermolecular vibrational band of the solvent means that the only solute-solvent dynamics relevant to the vibrational energy transfer will be extraordinarily local, so much so that it is only the force between the instantaneously most prominent Cl and solvent atoms that will significantly contribute to the vibrational friction. We use this observation, within the context of a classical instantaneous-pair Landau-Teller calculation, to show that energy flows into CCl(4) primarily via one component of the nominally degenerate, lowest frequency, E mode and does so fast enough to make CCl(4) an excellent choice for monitoring methanol relaxation. Remarkably, within this theory, the different symmetries and appearances of the different CCl(4) modes have little bearing on how well they take up energy from their surroundings--it is only how high their vibrational frequencies are relative to the solvent intermolecular vibrational band edge that substantially favors one mode over another.

Raman mapping and in situ SERS spectroelectrochemical studies of 6-mercaptopurine SAMs on the gold electrode.

PubMed

Yang, Haifeng; Liu, Yanli; Liu, Zhimin; Yang, Yu; Jiang, Jianhui; Zhang, Zongrang; Shen, Guoli; Yu, Ruqin

2005-02-24

The self-assembled monolayers (SAMs) of 6-mercaptopurine (6MP) were formed at the roughened polycrystalline gold surfaces in acid and alkaline media. The time-dependent Raman mapping spectral analysis in conjunction with the quantum calculations for the vibrational modes using ab initio BLYP/6-31G method suggested that both of the resulted 6MP SAMs adopted the same adsorption mode through the S atom of pyrimidine moiety and the N7 atom of the imidazole moiety anchoring the gold surface in a vertical way. The in situ surface-enhanced Raman scattering spectroelectrochemical experiment was conducted to examine the stability of the SAMs at various bias potentials. It was found that the detaching process of the 6MP SAMs from the surface involved one electron reduction as the voltage was applied at ca. 0.7 V vs a standard calomel electrode.

Vibrational frequencies and dephasing times in excited electronic states by femtosecond time-resolved four-wave mixing

NASA Astrophysics Data System (ADS)

Joo, Taiha; Albrecht, A. C.

1993-06-01

Time-resolved degenerate four-wave mixing (TRDFWM) for an electronically resonant system in a phase-matching configuration that measures population decay is reported. Because the spectral width of input light exceeds the vibrational Bohr frequency of a strong Raman active mode, the vibrational coherence produces strong oscillations in the TRDFWM signal together with the usual population decay from the excited electronic state. The data are analyzed in terms of a four-level system: ground and excited electronic states each split by a vibrational quantum of a Raman active mode. Absolute frequencies and their dephasing times of the vibrational modes at ≈590 cm -1 are obtained for the excited as well as the ground electronic state. The vibrational dephasing rate in the excited electronic state is about an order of magnitude faster than that in the ground state, the origin of which is speculated upon.

Thickness-shear and thickness-twist modes in an AT-cut quartz acoustic wave filter.

PubMed

Zhao, Zinan; Qian, Zhenghua; Wang, Bin; Yang, Jiashi

2015-04-01

We studied thickness-shear and thickness-twist vibrations of a monolithic, two-pole crystal filter made from a plate of AT-cut quartz. The scalar differential equations derived by Tiersten and Smythe for electroded and unelectroded quartz plates were employed which are valid for both the fundamental and the overtone modes. Exact solutions for the free vibration resonant frequencies and modes were obtained from the equations. For a structurally symmetric filter, the modes can be separated into symmetric and antisymmetric ones. Trapped modes with vibrations mainly under the electrodes were found. The effect of the distance between the two pairs of electrodes was examined. Copyright © 2015 Elsevier B.V. All rights reserved.

Mode-selective vibrational modulation of charge transport in organic electronic devices

PubMed Central

Bakulin, Artem A.; Lovrincic, Robert; Yu, Xi; Selig, Oleg; Bakker, Huib J.; Rezus, Yves L. A.; Nayak, Pabitra K.; Fonari, Alexandr; Coropceanu, Veaceslav; Brédas, Jean-Luc; Cahen, David

2015-01-01

The soft character of organic materials leads to strong coupling between molecular, nuclear and electronic dynamics. This coupling opens the way to influence charge transport in organic electronic devices by exciting molecular vibrational motions. However, despite encouraging theoretical predictions, experimental realization of such approach has remained elusive. Here we demonstrate experimentally that photoconductivity in a model organic optoelectronic device can be modulated by the selective excitation of molecular vibrations. Using an ultrafast infrared laser source to create a coherent superposition of vibrational motions in a pentacene/C60 photoresistor, we observe that excitation of certain modes in the 1,500–1,700 cm−1 region leads to photocurrent enhancement. Excited vibrations affect predominantly trapped carriers. The effect depends on the nature of the vibration and its mode-specific character can be well described by the vibrational modulation of intermolecular electronic couplings. This presents a new tool for studying electron–phonon coupling and charge dynamics in (bio)molecular materials. PMID:26246039

Mode-selective vibrational modulation of charge transport in organic electronic devices

NASA Astrophysics Data System (ADS)

Bakulin, Artem A.; Lovrincic, Robert; Yu, Xi; Selig, Oleg; Bakker, Huib J.; Rezus, Yves L. A.; Nayak, Pabitra K.; Fonari, Alexandr; Coropceanu, Veaceslav; Brédas, Jean-Luc; Cahen, David

2015-08-01

The soft character of organic materials leads to strong coupling between molecular, nuclear and electronic dynamics. This coupling opens the way to influence charge transport in organic electronic devices by exciting molecular vibrational motions. However, despite encouraging theoretical predictions, experimental realization of such approach has remained elusive. Here we demonstrate experimentally that photoconductivity in a model organic optoelectronic device can be modulated by the selective excitation of molecular vibrations. Using an ultrafast infrared laser source to create a coherent superposition of vibrational motions in a pentacene/C60 photoresistor, we observe that excitation of certain modes in the 1,500-1,700 cm-1 region leads to photocurrent enhancement. Excited vibrations affect predominantly trapped carriers. The effect depends on the nature of the vibration and its mode-specific character can be well described by the vibrational modulation of intermolecular electronic couplings. This presents a new tool for studying electron-phonon coupling and charge dynamics in (bio)molecular materials.

Single mode variable-sensitivity fiber optic sensors

NASA Technical Reports Server (NTRS)

Murphy, K. A.; Fogg, B. R.; Gunther, M. F.; Claus, R. O.

1992-01-01

We review spatially-weighted optical fiber sensors that filter specific vibration modes from one dimensional beams placed in clamped-free and clamped-clamped configurations. The sensitivity of the sensor is varied along the length of the fiber by tapering circular-core, dual-mode optical fibers. Selective vibration mode suppression on the order of 10 dB was obtained. We describe experimental results and propose future extensions to single mode sensor applications.

Blended Buffet-Load-Alleviation System for Fighter Airplane

NASA Technical Reports Server (NTRS)

Moses, Robert W.

2005-01-01

The capability of modern fighter airplanes to sustain flight at high angles of attack and/or moderate angles of sideslip often results in immersion of part of such an airplane in unsteady, separated, vortical flow emanating from its forebody or wings. The flows from these surfaces become turbulent and separated during flight under these conditions. These flows contain significant levels of energy over a frequency band coincident with that of low-order structural vibration modes of wings, fins, and control surfaces. The unsteady pressures applied to these lifting surfaces as a result of the turbulent flows are commonly denoted buffet loads, and the resulting vibrations of the affected structures are known as buffeting. Prolonged exposure to buffet loads has resulted in fatigue of structures on several airplanes. Damage to airplanes caused by buffeting has led to redesigns of airplane structures and increased support costs for the United States Air Force and Navy as well as the armed forces of other countries. Time spent inspecting, repairing, and replacing structures adversely affects availability of aircraft for missions. A blend of rudder-control and piezoelectric- actuator engineering concepts was selected as a basis for the design of a vertical-tail buffet-load-alleviation system for the F/A-18 airplane. In this system, the rudder actuator is used to control the response of the first tail vibrational mode (bending at a frequency near 15 Hz), while directional patch piezoelectric actuators are used to control the second tail vibrational mode (tip torsion at a frequency near 45 Hz). This blend of two types of actuator utilizes the most effective features of each. An analytical model of the aeroservoelastic behavior of the airplane equipped with this system was validated by good agreement with measured results from a full-scale ground test, flight-test measurement of buffet response, and an in-flight commanded rudder frequency sweep. The overall performance of the system was found to be characterized by reductions, ranging from 70 to 30 percent, in vertical-tail buffeting under buffet loads ranging from moderate to severe. These reductions were accomplished with a maximum commanded rudder angle of +/-2deg at 15 Hz and about 10 lb (.4.5 kg) of piezoelectric actuators attached to the vertical tail skin and operating at a peak power level of 2 kW. By meeting the design objective, this system would extend the vertical-tail fatigue life beyond two aircraft lifetimes. This system is also adaptable to other aircraft surfaces and other aircraft

Analysis of nonlinear axial vibration of single-walled carbon nanotubes using Homotopy perturbation method

NASA Astrophysics Data System (ADS)

Fatahi-Vajari, A.; Azimzadeh, Z.

2018-05-01

This paper investigates the nonlinear axial vibration of single-walled carbon nanotubes (SWCNTs) based on Homotopy perturbation method (HPM). A second order partial differential equation that governs the nonlinear axial vibration for such nanotubes is derived using doublet mechanics (DM) theory. To obtain the nonlinear natural frequency in axial vibration mode, this nonlinear equation is solved using HPM. The influences of some commonly used boundary conditions, amplitude of vibration, changes in vibration modes and variations of the nanotubes geometrical parameters on the nonlinear axial vibration characteristics of SWCNTs are discussed. It was shown that unlike the linear one, the nonlinear natural frequency is dependent to maximum vibration amplitude. Increasing the maximum vibration amplitude decreases the natural frequency of vibration compared to the predictions of the linear models. However, with increase in tube length, the effect of the amplitude on the natural frequency decreases. It was also shown that the amount and variation of nonlinear natural frequency is more apparent in higher mode vibration and two clamped boundary conditions. To show the accuracy and capability of this method, the results obtained herein were compared with the fourth order Runge-Kuta numerical results and good agreement was observed. It is notable that the results generated herein are new and can be served as a benchmark for future works.

Inertia-Wheel Vibration-Damping System

NASA Technical Reports Server (NTRS)

Fedor, Joseph V.

1990-01-01

Proposed electromechanical system would damp vibrations in large, flexible structure. In active vibration-damping system motors and reaction wheels at tips of appendages apply reaction torques in response to signals from accelerometers. Velocity signal for vibrations about one axis processes into control signal to oppose each of n vibrational modes. Various modes suppressed one at a time. Intended primarily for use in spacecraft that has large, flexible solar panels and science-instrument truss assembly, embodies principle of control interesting in its own right and adaptable to terrestrial structures, vehicles, and instrument platforms.

Studies on structural, optical, thermal and vibrational properties of thienyl chalcone derivative: 1-(4-Nitrophenyl)-3-(2-thienyl)prop-2-en-1-one

NASA Astrophysics Data System (ADS)

de Toledo, T. A.; da Costa, R. C.; Bento, R. R. F.; Al-Maqtari, H. M.; Jamalis, J.; Pizani, P. S.

2018-03-01

The structural, optical, thermal and vibrational properties of thienyl chalcone derivative 1-(4-Nitrophenyl)-3-(2-thienyl)prop-2-en-1-one, C13H9NO3S were investigated combining nuclear magnetic resonance (1H and 13C NMR), X-ray diffraction (XRD), Fourier transform infrared (FTIR), UV-vis spectroscopy at room temperature assisted by density functional theory (DFT) calculations and Raman scattering at the temperature range 303-463 K. The electronic properties, including excitation energies, oscillator strengths, HOMO and LUMO energies were calculated by time-dependent DFT (TD-DFT) to complement the experimental findings. The B3LYP/6-311G (d,p) (B3LYP/cc-pVTZ) calculations led to the identification of 'two minima on the molecules' potential energy surfaces. From these calculations, it was predicted that the most stable conformer for C13H9NO3S in the gas phase is founded at 0 K relationship to dihedral angle C8sbnd C9sbnd C10sbnd S1, in agreement with XRD results. The molecular plot showed that the electrical charge mobility in the molecule occurs from thiophene to benzene ring. The optical band gap energy calculated from the difference between HOMO and LUMO orbitals was founded to be ∼3.87 (3.82) eV, in close agreement with the experimental value of 2.94 eV. The comparison between experimental and theoretical vibrational spectra gives a precise knowledge of the fundamental vibrational modes and leads to a better interpretation of the experimental Raman and infrared spectra. As temperature increases from room temperature to 443 K, it was observed the current phonon anharmonicity effects associated to changes in the Raman line intensities, line-widths and red-shift, in special in the external modes region, whereas the internal modes region remains almost unchanged due its strong chemical bonds. Furthermore, C13H9NO3S goes to phase transition in the temperature range 453-463 K. This thermal phenomenon was attributed to the disappearance of the lattice (∼10-200 cm-1) and molecular (∼300-4000 cm-1) modes in the Raman spectra. Finally, the vibrational mode assignment given in terms of potential energy distribution (PED) analysis leads to a more comprehensive interpretation of the vibrational spectra and origin of instability the investigated material.

Micro-vibration detection with heterodyne holography based on time-averaged method

NASA Astrophysics Data System (ADS)

Qin, XiaoDong; Pan, Feng; Chen, ZongHui; Hou, XueQin; Xiao, Wen

2017-02-01

We propose a micro-vibration detection method by introducing heterodyne interferometry to time-averaged holography. This method compensates for the deficiency of time-average holography in quantitative measurements and widens its range of application effectively. Acousto-optic modulators are used to modulate the frequencies of the reference beam and the object beam. Accurate detection of the maximum amplitude of each point in the vibration plane is performed by altering the frequency difference of both beams. The range of amplitude detection of plane vibration is extended. In the stable vibration mode, the distribution of the maximum amplitude of each point is measured and the fitted curves are plotted. Hence the plane vibration mode of the object is demonstrated intuitively and detected quantitatively. We analyzed the method in theory and built an experimental system with a sine signal as the excitation source and a typical piezoelectric ceramic plate as the target. The experimental results indicate that, within a certain error range, the detected vibration mode agrees with the intrinsic vibration characteristics of the object, thus proving the validity of this method.

Nonlinear resonance ultrasonic vibrations in Czochralski-silicon wafers

NASA Astrophysics Data System (ADS)

Ostapenko, S.; Tarasov, I.

2000-04-01

A resonance effect of generation of subharmonic acoustic vibrations is observed in as-grown, oxidized, and epitaxial silicon wafers. Ultrasonic vibrations were generated into a standard 200 mm Czochralski-silicon (Cz-Si) wafer using a circular ultrasound transducer with major frequency of the radial vibrations at about 26 kHz. By tuning frequency (f) of the transducer within a resonance curve, we observed a generation of intense f/2 subharmonic acoustic mode assigned as a "whistle." The whistle mode has a threshold amplitude behavior and narrow frequency band. The whistle is attributed to a nonlinear acoustic vibration of a silicon plate. It is demonstrated that characteristics of the whistle mode are sensitive to internal stress and can be used for quality control and in-line diagnostics of oxidized and epitaxial Cz-Si wafers.

Combined inelastic neutron scattering and solid state DFT study of dynamics of hydrogen atoms in trioctahedral 1M phlogopite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smrčok, Ľubomír; Kolesnikov, Alexander I; Rieder, Milan

2012-01-01

Inelastic neutron scattering (INS) was used to study vibrational dynamics of the hydrogen atoms in natural trioctahedral phlogopite, K0.93Na0.03(Mg2.47Fe0.22Al0.16Fe0.04Tl0.06)[Si2.84Al1.16]O10OH1.71F0.28Cl0.01, within the 50-1000 cm-1 energy range. The INS spectra collected using direct geometry spectrometer SEQUOIA at ORNL were interpreted by means of the solid-state DFT calculations covering both normal mode analysis and molecular dynamics. To optimize the structure and to calculate the vibrational modes under harmonic approximation both a hybrid PBE0 and the AM05 functional were used, while the molecular dynamics calculations (60ps/1fs) were performed only with the computationally less-demanding AM05 functional. The main contributions to the dominant band within ~750-550more » cm-1 are symmetric and antisymmetric Mg-O-H bending modes, overlapping with the skeletal stretching and bending modes causing weaker secondary movements of H atoms of inner hydroxyl groups. Signatures of the Mg-O-H bending modes appear down to ~400 cm-1, where a region of octahedra deformation modes starts. These deformations cause just shallow movements of the hydrogen atoms and are mirrored by the modes with close vibrational energies. The region from ~330 cm-1 down to the low energy end of the spectrum portrays induced vibrations of the H atoms caused by deformation of individual polyhedra, translational vibrations of the parts of the 2:1 layer relative one to another, and librational and translational vibrations of the layer. The main difference between the INS spectrum of dioctahedral Al-muscovite and trioctahedral Mg-phlogopite is that the Mg-O-H modes are all assigned to in-plane vibrations of the respective hydrogen atoms.« less

Combined inelastic neutron scattering and solid-state DFT study of dynamics of hydrogen atoms in trioctahedral 1 M phlogopite

NASA Astrophysics Data System (ADS)

Smrčok, L'ubomír; Kolesnikov, Alexander I.; Rieder, Milan

2012-10-01

Inelastic neutron scattering (INS) was used to study the vibrational dynamics of the hydrogen atoms in natural trioctahedral phlogopite, K0.93Na0.03(Mg2.47Fe0.22Al0.16Fe0.04Tl0.06)[Si2.84Al1.16]O10OH1.71F0.28Cl0.01, within the 50-1,000 cm-1 energy range. The INS spectra collected using direct geometry spectrometer SEQUOIA (ORNL) were interpreted by means of the solid-state DFT calculations covering both normal mode analysis and molecular dynamics. To optimize the structure and to calculate the vibrational modes under harmonic approximation, both a hybrid PBE0 and the AM05 functional were used, while the molecular dynamics calculations (60 ps/1 fs) were performed only with the computationally less-demanding AM05 functional. The main contributions to the dominant band within ~750-550 cm-1 are symmetric and antisymmetric Mg-O-H bending modes, overlapping with the skeletal stretching and bending modes causing weaker secondary movements of H atoms of inner hydroxyl groups. Signatures of the Mg-O-H bending modes appear down to ~400 cm-1, where a region of octahedra deformation modes starts. These deformations cause just shallow movements of the hydrogen atoms and are mirrored by the modes with close vibrational energies. The region from ~330 cm-1 down to the low-energy end of the spectrum portrays induced vibrations of the H atoms caused by deformation of individual polyhedra, translational vibrations of the parts of the 2:1 layer relative one to another, and librational and translational vibrations of the layer. The main difference between the INS spectrum of dioctahedral Al-muscovite and trioctahedral Mg-phlogopite is that the Mg-O-H modes are all assigned to in-plane vibrations of the respective hydrogen atoms.

Surface chemistry of a hydrogenated mesoporous p-type silicon

NASA Astrophysics Data System (ADS)

Media, El-Mahdi; Outemzabet, Ratiba

2017-02-01

The finality of this work is devoted to the grafting of organic molecules on hydrogen passivated mesoporous silicon surfaces. The study would aid in the development for the formation of organic monolayers on silicon surface to be exploited for different applications such as the realisation of biosensors and medical devices. The basic material is silicon which has been first investigated by FTIR at atomistic plane during the anodic forward and backward polarization (i.e. "go" and "return"). For this study, we applied a numerical program based on least squares method to infrared absorbance spectra obtained by an in situ attenuated total reflection on p-type silicon in diluted HF electrolyte. Our numerical treatment is based on the fitting of the different bands of IR absorbance into Gaussians corresponding to the different modes of vibration of molecular groups such as siloxanes and hydrides. An adjustment of these absorbance bands is done systematically. The areas under the fitted bands permit one to follow the intensity of the different modes of vibration that exist during the anodic forward and backward polarization in order to compare the reversibility of the phenomenon of the anodic dissolution of silicon. It permits also to follow the evolution between the hydrogen silicon termination at forward and backward scanning applied potential. Finally a comparison between the states of the initial and final surface was carried out. We confirm the presence of clearly four and three distinct vibration modes of siloxanes/hydroxide, SiOx, and hydrides, SiHx, respectively. The results show clearly that the adsorbed species found in the final stage after an electrochemical treatment consist of surface hydrogen and they show also that the surface morphology is different compared to the starting one, which is considered as reference. It is clear that the H-terminated of porous silicon surface is hydrophobic in nature. The hydrophobic character of this surface makes difficult the grafting of a probe which serves to get other molecules; where from the necessity of the presence of a hydrophilic surface on the porous silicon surface. This will facilitate the penetration and the grafting of the molecules probes. So to improve the penetration and the grafting of the organic molecules or the immobilization of the probes on the hydrogenated mesoporous silicon surfaces under wet chemical conditions an intermediate step is required. In this second study, we use the following procedure. After the porosification of the silicon by electrochemical anodisation, the porous SiH layer returns a hydrophobic surface. This stage is a starting point of multistep scheme for the surface modification. The next step is the thermal hydrosilylation in order to have an acidic surface. The acidic surface was then modified by the chains of Poly(ethylene glycol) (PEG) which is a highly investigated polymer for the covalent modification of biological macromolecules and surfaces. The grafting of PEG returns a hydrophilic surface confirmed by the IR results.

Rough SERS substrate based on gold coated porous silicon layer prepared on the silicon backside surface

NASA Astrophysics Data System (ADS)

Dridi, H.; Haji, L.; Moadhen, A.

2017-04-01

We report in this paper a novel method to elaborate rough Surface Enhanced Raman Scattering (SERS) substrate. A single layer of porous silicon was formed on the silicon backside surface. Morphological characteristics of the porous silicon layer before and after gold deposition were influenced by the rough character (gold size). The reflectance measurements showed a dependence of the gold nano-grains size on the surface nature, through the Localized Surface Plasmon (LSP) band properties. SERS signal of Rhodamine 6G used as a model analyte, adsorbed on the rough porous silicon layer revealed a marked enhancement of its vibrational modes intensities.

Homogeneous and inhomogeneous broadenings and the Voigt line shapes in the phase-resolved and intensity sum-frequency generation vibrational spectroscopy.

PubMed

Chen, Shun-Li; Fu, Li; Gan, Wei; Wang, Hong-Fei

2016-01-21

In this report, we show that the ability to measure the sub-1 cm(-1) resolution phase-resolved and intensity high-resolution broadband sum frequency generation vibrational spectra of the -CN stretch vibration of the Langmuir-Blodgett (LB) monolayer of the 4-n-octyl-4'-cyanobiphenyl (8CB) on the z-cut α-quartz surface allows the direct comparison and understanding of the homogeneous and inhomogeneous broadenings in the imaginary and intensity SFG vibrational spectral line shapes in detail. The difference of the full width at half maximum (FWHM) of the imaginary and intensity sum-frequency generation vibrational spectroscopy spectra of the same vibrational mode is the signature of the Voigt line shape and it measures the relative contribution to the overall line shape from the homogeneous and inhomogeneous broadenings in SFG vibrational spectra. From the phase-resolved and intensity spectra, we found that the FWHM of the 2238.00 ± 0.02 cm(-1) peak in the phase-resolved imaginary and intensity spectra is 19.2 ± 0.2 cm(-1) and 21.6 ± 0.4 cm(-1), respectively, for the -CN group of the 8CB LB monolayer on the z-cut α-quartz crystal surface. The FWHM width difference of 2.4 cm(-1) agrees quantitatively with a Voigt line shape with a homogeneous broadening half width of Γ = 5.29 ± 0.08 cm(-1) and an inhomogeneous standard derivation width Δω = 5.42 ± 0.07 cm(-1). These results shed new lights on the understanding and interpretation of the line shapes of both the phase-resolved and the intensity SFG vibrational spectra, as well as other incoherent and coherent spectroscopic techniques in general.

Film boiling of mercury droplets

NASA Technical Reports Server (NTRS)

Baumeister, K. J.; Schoessow, G. J.; Chmielewski, C. E.

1975-01-01

Vaporization times of mercury droplets in Leidenfrost film boiling on a flat horizontal plate are measured in an air atmosphere. Extreme care was used to prevent large amplitude droplet vibrations and surface wetting; therefore, these data can be compared to film boiling theory. Diffusion from the upper surface of the drop appears as a dominant mode of mass transfer from the drop. A closed-form analytical film boiling theory is developed to account for the diffusive evaporation. Reasonable agreement between data and theory is seen.

Attitude and vibration control of a satellite containing flexible solar arrays by using reaction wheels, and piezoelectric transducers as sensors and actuators

NASA Astrophysics Data System (ADS)

da Fonseca, Ijar M.; Rade, Domingos A.; Goes, Luiz C. S.; de Paula Sales, Thiago

2017-10-01

The primary purpose of this paper is to provide insight into control-structure interaction for satellites comprising flexible appendages and internal moving components. The physical model considered herein aiming to attend such purpose is a rigid-flexible satellite consisting of a rigid platform containing two rotating flexible solar panels. The solar panels rotation is assumed to be in a sun-synchronous configuration mode. The panels contain surface-bonded piezoelectric patches that can be used either as sensors for the elastic displacements or as actuators to counteract the vibration motion. It is assumed that in the normal mode operation the satellite platform points towards the Earth while the solar arrays rotate so as to follow the Sun. The vehicle moves in a low Earth polar orbit. The technique used to obtain the mathematical model combines the Lagrangian formulation with the Finite Elements Method used to describe the dynamics of the solar panel. The gravity-gradient torque as well as the torque due to the interaction of the Earth magnetic field and the satellite internal residual magnetic moment is included as environmental perturbations. The actuators are three reaction wheels for attitude control and piezoelectric actuators to control the flexible motion of the solar arrays. Computer simulations are performed using the MATLAB® software package. The following on-orbit satellite operating configurations are object of analysis: i) Satellite pointing towards the Earth (Earth acquisition maneuver) by considering the initial conditions in the elastic displacement equal to zero, aiming the assessment of the flexible modes excitation by the referred maneuver; ii) the satellite pointing towards the Earth with the assumption of an initial condition different from zero for the flexible motion such that the attitude alterations are checked against the elastic motion disturbance; and iii) attitude acquisition accomplished by taking into account initial conditions different from zero for both attitude and elastic vibrations. Additionally, the control efforts for the three cases are compared. Results indicate that the attitude control is able to excite the solar panels' vibration modes and vice-versa. The piezoelectric vibration control shows significant performance improvement when compared to contributions of the attitude control to the vibration damping.

Quantum-mechanical approach to predissociation of water dimers in the vibrational adiabatic representation: Importance of channel interactions.

PubMed

Mineo, H; Niu, Y L; Kuo, J L; Lin, S H; Fujimura, Y

2015-08-28

The results of application of the quantum-mechanical adiabatic theory to vibrational predissociation (VPD) of water dimers, (H2O)2 and (D2O)2, are presented. We consider the VPD processes including the totally symmetric OH mode of the dimer and the bending mode of the fragment. The VPD in the adiabatic representation is induced by breakdown of the vibrational adiabatic approximation, and two types of nonadiabatic coupling matrix elements are involved: one provides the VPD induced by the low-frequency dissociation mode and the other provides the VPD through channel interactions induced by the low-frequency modes. The VPD rate constants were calculated using the Fermi golden rule expression. A closed form for the nonadiabatic transition matrix element between the discrete and continuum states was derived in the Morse potential model. All of the parameters used were obtained from the potential surfaces of the water dimers, which were calculated by the density functional theory procedures. The VPD rate constants for the two processes were calculated in the non-Condon scheme beyond the so-called Condon approximation. The channel interactions in and between the initial and final states were taken into account, and those are found to increase the VPD rates by 3(1) orders of magnitude for the VPD processes in (H2O)2 ((D2O)2). The fraction of the bending-excited donor fragments is larger than that of the bending-excited acceptor fragments. The results obtained by quantum-mechanical approach are compared with both experimental and quasi-classical trajectory calculation results.

Recent Advances In Structural Vibration And Failure Mode Control In Mainland China: Theory, Experiments And Applications

NASA Astrophysics Data System (ADS)

Li, Hui; Ou, Jinping

2008-07-01

A number of researchers have been focused on structural vibration control in the past three decades over the world and fruit achievements have been made. This paper introduces the recent advances in structural vibration control including passive, active and semiactive control in mainland China. Additionally, the co-author extends the structural vibration control to failure mode control. The research on the failure mode control is also involved in this paper. For passive control, this paper introduces full scale tests of buckling-restrained braces conducted to investigate the performance of the dampers and the second-editor of the Code of Seismic Design for Buildings. For active control, this paper introduces the HMD system for wind-induced vibration control of the Guangzhou TV tower. For semiactive control, the smart damping devices, algorithms for semi-active control, design methods and applications of semi-active control for structures are introduced in this paper. The failure mode control for bridges is also introduced.

Watching the coherence of multiple vibrational states in organic dye molecules by using supercontinuum probing photon echo spectroscopy

NASA Astrophysics Data System (ADS)

Yu, Guoyang; Song, Yunfei; Wang, Yang; He, Xing; Liu, Yuqiang; Liu, Weilong; Yang, Yanqiang

2011-12-01

A modified photon echo (PE) technique, the supercontinuum probing photon echo (SCPPE), is introduced and performed to investigate the vibrational coherence in organic dye IR780 perchlorate doped polyvinyl alcohol (PVA) film. The coherences of multiple vibrational states which belong to four vibrational modes create complex oscillations in SCPPE signal. The frequencies of vibrational modes are confirmed from the results of Raman calculation which accord fairly well with the results of Raman scattering experiment. Compared with conventional one-color PE, the SCPPE technique can realize broadband detection and make the experiment about vibrational coherence more efficient.

Detection of Atmospheric Carbon Dioxide from a Shuttle-Borne Lidar.

DTIC Science & Technology

1982-12-01

d, e_! *Pnl * cooling of the stratosphere. This will occur due to absorp- tion of the earth’s infrared radiation by CO2, and subse- quent emission of...and four vibrational modes. The available energy bands are a function of three vibrational quantum numbers describing the four vibrational modes: 1...insufficient to describe the energy levels based solely on three vibrational quantum numbers, and the rotational quantum number (J). Two additional .".,. 8

The Shock and Vibration Bulletin. Part 2. Ship Shock, Shock and Blast and Ground Shock

DTIC Science & Technology

1984-06-01

followee As built, structures have a maximumSsomu of Inelastic respose whic they can ::• Governina Failure Mode Approximate Failure itai fielsi epne ih...inside surface of window "panes. Typical films are about 0.002 to Charts are presented in Figures 2 to 16 for 0.004 inch thick polyester with a self

Thermally-Induced Loss of Piezoelectricity in Ferroelectric Na0.5Bi0.5TiO3-BaTiO3

DTIC Science & Technology

2014-01-01

state laser as the excitation source. The laser light was focused on the (mirror-polished) sample surface by means of a long working distance 100...Ba or Na at the perovskite A-site, which is expected to impact the vibrational modes associated with the oxygen octahedron (above 200 cm1) [25

Intramolecular energy transfer and mode-specific effects in unimolecular reactions of 1,2-difluoroethane

NASA Astrophysics Data System (ADS)

Raff, Lionel M.

1989-06-01

The unimolecular decomposition reactions of 1,2-difluoroethane upon mode-specific excitation to a total internal energy of 7.5 eV are investigated using classical trajectory methods and a previously formulated empirical potential-energy surface. The decomposition channels for 1,2-difluoroethane are, in order of importance, four-center HF elimination, C-C bond rupture, and hydrogen-atom dissociation. This order is found to be independent of the particular vibrational mode excited. Neither fluorine-atom nor F2 elimination reactions are ever observed even though these dissociation channels are energetically open. For four-center HF elimination, the average fraction of the total energy partitioned into internal HF motion varies between 0.115-0.181 depending upon the particular vibrational mode initially excited. The internal energy of the fluoroethylene product lies in the range 0.716-0.776. Comparison of the present results with those previously obtained for a random distribution of the initial 1,2-difluoroethane internal energy [J. Phys. Chem. 92, 5111 (1988)], shows that numerous mode-specific effects are present in these reactions in spite of the fact that intramolecular energy transfer rates for this system are 5.88-25.5 times faster than any of the unimolecular reaction rates. Mode-specific excitation always leads to a total decomposition rate significantly larger than that obtained for a random distribution of the internal energy. Excitation of different 1,2-difluoroethane vibrational modes is found to produce as much as a 51% change in the total decomposition rate. Mode-specific effects are also seen in the product energy partitioning. The rate coefficients for decomposition into the various channels are very sensitive to the particular mode excited. A comparison of the calculated mode-specific effects with the previously determined mode-to-mode energy transfer rate coefficients [J. Chem. Phys. 89, 5680 (1988)] shows that, to some extent, the presence of mode-specific chemistry is correlated with the magnitude of the energy transfer rate. However, the particular pathways for energy flow seem to be more important than the magnitude of the rate coefficients. It is suggested that the propensity for the energy to remain isolated in small subset of modes, such as the CH2F deformation modes or the rocking modes, is primarily responsible for the observation of mode-specific chemistry. The results clearly demonstrate that an intramolecular energy transfer rate that is fast relative to the unimolecular reaction rate is not a sufficient condition to ensure the absence of mode-specific chemical effects.

Cavity optomechanics in a levitated helium drop

NASA Astrophysics Data System (ADS)

Childress, L.; Schmidt, M. P.; Kashkanova, A. D.; Brown, C. D.; Harris, G. I.; Aiello, A.; Marquardt, F.; Harris, J. G. E.

2017-12-01

We describe a proposal for a type of optomechanical system based on a drop of liquid helium that is magnetically levitated in vacuum. In the proposed device, the drop would serve three roles: its optical whispering-gallery modes would provide the optical cavity, its surface vibrations would constitute the mechanical element, and evaporation of He atoms from its surface would provide continuous refrigeration. We analyze the feasibility of such a system in light of previous experimental demonstrations of its essential components: magnetic levitation of mm-scale and cm-scale drops of liquid He , evaporative cooling of He droplets in vacuum, and coupling to high-quality optical whispering-gallery modes in a wide range of liquids. We find that the combination of these features could result in a device that approaches the single-photon strong-coupling regime, due to the high optical quality factors attainable at low temperatures. Moreover, the system offers a unique opportunity to use optical techniques to study the motion of a superfluid that is freely levitating in vacuum (in the case of 4He). Alternatively, for a normal fluid drop of 3He, we propose to exploit the coupling between the drop's rotations and vibrations to perform quantum nondemolition measurements of angular momentum.

Birefringence and anisotropic optical absorption in porous silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Efimova, A. I., E-mail: efimova@vega.phys.msu.ru; Krutkova, E. Yu.; Golovan', L. A.

2007-10-15

The refractive indices and the coefficients of optical absorption by free charge carriers and local vibrations in porous silicon (por-Si) films, comprising nanometer-sized silicon residues (nanocrystals) separated by nanometer-sized pores (nanopores) formed in the course of electrochemical etching of the initial single crystal silicon, have been studied by polarization-resolved IR absorption spectroscopy techniques. It is shown that the birefringence observed in por-Si is related to the anisotropic shapes of nanocrystals and nanopores, while the anisotropy (dichroism) of absorption by the local vibrational modes is determined predominantly by the microrelief of the surface of nanocrystals. It is demonstrated that silicon-hydrogen surfacemore » bonds in nanocrystals can be restored by means of selective hydrogen thermodesorption with the formation of a considerable number of H-terminated surface Si-Si dimers.« less

Harvesting energy from the natural vibration of human walking.

PubMed

Yang, Weiqing; Chen, Jun; Zhu, Guang; Yang, Jin; Bai, Peng; Su, Yuanjie; Jing, Qingsheng; Cao, Xia; Wang, Zhong Lin

2013-12-23

The triboelectric nanogenerator (TENG), a unique technology for harvesting ambient mechanical energy based on the triboelectric effect, has been proven to be a cost-effective, simple, and robust approach for self-powered systems. However, a general challenge is that the output current is usually low. Here, we demonstrated a rationally designed TENG with integrated rhombic gridding, which greatly improved the total current output owing to the structurally multiplied unit cells connected in parallel. With the hybridization of both the contact-separation mode and sliding electrification mode among nanowire arrays and nanopores fabricated onto the surfaces of two contact plates, the newly designed TENG produces an open-circuit voltage up to 428 V, and a short-circuit current of 1.395 mA with the peak power density of 30.7 W/m(2). Relying on the TENG, a self-powered backpack was developed with a vibration-to-electric energy conversion efficiency up to 10.62(±1.19) %. And it was also demonstrated as a direct power source for instantaneously lighting 40 commercial light-emitting diodes by harvesting the vibration energy from natural human walking. The newly designed TENG can be a mobile power source for field engineers, explorers, and disaster-relief workers.

Gap discrete breathers in strained boron nitride

NASA Astrophysics Data System (ADS)

Barani, Elham; Korznikova, Elena A.; Chetverikov, Alexander P.; Zhou, Kun; Dmitriev, Sergey V.

2017-11-01

Linear and nonlinear dynamics of hexagonal boron nitride (h-BN) lattice is studied by means of molecular dynamics simulations with the use of the Tersoff interatomic potentials. It is found that sufficiently large homogeneous elastic strain along zigzag direction opens a wide gap in the phonon spectrum. Extended vibrational mode with boron and nitrogen sublattices vibrating in-plane as a whole in strained h-BN has frequency within the phonon gap. This fact suggests that a nonlinear spatially localized vibrational mode with frequencies in the phonon gap, called discrete breather (also often termed as intrinsic localized mode), can be excited. Properties of the gap discrete breathers in strained h-BN are contrasted with that for analogous vibrational mode found earlier in strained graphene. It is found that h-BN modeled with the Tersoff potentials does not support transverse discrete breathers.

A haptic model of vibration modes in spherical geometry and its application in atomic physics, nuclear physics and beyond

NASA Astrophysics Data System (ADS)

Ubben, Malte; Heusler, Stefan

2018-07-01

Vibration modes in spherical geometry can be classified based on the number and position of nodal planes. However, the geometry of these planes is non-trivial and cannot be easily displayed in two dimensions. We present 3D-printed models of those vibration modes, enabling a haptic approach for understanding essential features of bound states in quantum physics and beyond. In particular, when applied to atomic physics, atomic orbitals are obtained in a natural manner. Applied to nuclear physics, the same patterns of vibration modes emerge as cornerstone for the nuclear shell model. These applications of the very same model in a range of more than 5 orders of magnitude in length scales leads to a general discussion of the applicability and limits of validity of physical models in general.

A study of the vibrational modes of a nanostructure with picosecond ultrasonics

NASA Astrophysics Data System (ADS)

Antonelli, G. Andrew; Maris, Humphrey J.; Malhotra, Sandra G.; Harper, James M. E.

2002-05-01

We describe experiments in which a sub-picosecond pump light pulse is used to excite vibrations in a nanostructure. The sample consists of a periodic array of copper wires embedded in a glass matrix on a silicon substrate. The motion of the wires after excitation is detected using a time-delayed probe light pulse. From the data, it is possible to determine the frequencies νn and damping rates Γn of a number of the normal modes of the structure. These modes have frequencies lying in the range 1-30 GHz. By comparison of the measured νn and Γn with the frequencies and damping rates calculated from a computer simulation of the vibrations of the nanostructure, we have been able to identify the different normal modes and deduce their vibration patterns.

Experiments on vibration control of a piezoelectric laminated paraboloidal shell

NASA Astrophysics Data System (ADS)

Yue, Honghao; Lu, Yifan; Deng, Zongquan; Tzou, Hornsen

2017-01-01

A paraboloidal shell plays a key role in aerospace and optical structural systems applied to large optical reflector, communications antenna, rocket fairing, missile radome, etc. Due to the complexity of analytical procedures, an experimental study of active vibration control of a piezoelectric laminated paraboloidal shell by positive position feedback is carried out. Sixteen PVDF patches are laminated inside and outside of the shell, in which eight of them are used as sensors and eight as actuators to control the vibration of the first two natural modes. Lower natural frequencies and vibration modes of the paraboloidal shell are obtained via the frequency response function analysis by Modal VIEW software. A mathematical model of the control system is formulated by means of parameter identification. The first shell mode is controlled as well as coupled the first and second modes based on the positive position feedback (PPF) algorithm. To minimize the control energy consumption in orbit, an adaptive modal control method is developed in this study by using the PPF in laboratory experiments. The control system collects vibration signals from the piezoelectric sensors to identify location(s) of the largest vibration amplitudes and then select the best two from eight PVDF actuators to apply control forces so that the modal vibration suppression could be accomplished adaptively and effectively.

Vibration of mechanically-assembled 3D microstructures formed by compressive buckling

NASA Astrophysics Data System (ADS)

Wang, Heling; Ning, Xin; Li, Haibo; Luan, Haiwen; Xue, Yeguang; Yu, Xinge; Fan, Zhichao; Li, Luming; Rogers, John A.; Zhang, Yihui; Huang, Yonggang

2018-03-01

Micro-electromechanical systems (MEMS) that rely on structural vibrations have many important applications, ranging from oscillators and actuators, to energy harvesters and vehicles for measurement of mechanical properties. Conventional MEMS, however, mostly utilize two-dimensional (2D) vibrational modes, thereby imposing certain limitations that are not present in 3D designs (e.g., multi-directional energy harvesting). 3D vibrational micro-platforms assembled through the techniques of controlled compressive buckling are promising because of their complex 3D architectures and the ability to tune their vibrational behavior (e.g., natural frequencies and modes) by reversibly changing their dimensions by deforming their soft, elastomeric substrates. A clear understanding of such strain-dependent vibration behavior is essential for their practical applications. Here, we present a study on the linear and nonlinear vibration of such 3D mesostructures through analytical modeling, finite element analysis (FEA) and experiment. An analytical solution is obtained for the vibration mode and linear natural frequency of a buckled ribbon, indicating a mode change as the static deflection amplitude increases. The model also yields a scaling law for linear natural frequency that can be extended to general, complex 3D geometries, as validated by FEA and experiment. In the regime of nonlinear vibration, FEA suggests that an increase of amplitude of external loading represents an effective means to enhance the bandwidth. The results also uncover a reduced nonlinearity of vibration as the static deflection amplitude of the 3D structures increases. The developed analytical model can be used in the development of new 3D vibrational micro-platforms, for example, to enable simultaneous measurement of diverse mechanical properties (density, modulus, viscosity etc.) of thin films and biomaterials.

Asymmetric bubble collapse

NASA Astrophysics Data System (ADS)

Lai, Lipeng; Turitsyn, Konstantin S.; Zhang, Wendy W.

2008-11-01

Recent studies reveal that an inertial implosion, analogous to the collapse of a large cavity in water, governs how a submerged air bubble disconnects from a nozzle. For the bubble, slight asymmetries in the initial neck shape give rise to vibrations that grow pronounced over time. These results motivate our study of the final stage of asymmetric cavity collapse. We are particularly interested in the generic situation where the initial condition is sufficiently well-focused that a cavity can implode inwards energetically. Yet, because the initial condition is not perfectly symmetric, the implosion fails to condense all the energy. We consider cavity shapes in the slender-body limit, for which the collapse dynamics is quasi two-dimensional. In this limit, each cross-section of the cavity evolves as if it were a distorted void immersed in an inviscid and irrotational fluid. Simulations of a circular void distorted by an elongation-compression vibrational mode reveal that a variety of outcomes are possible in the 2D problem. Opposing sides of the void surface can curve inwards and contact smoothly in a finite amount of time. Depending on the phase of the vibration excited, the contact can be either north-south or east-west. Phase values that lie in the transition zone from one orientation to the other give rise to final shapes with large lengthscale separation. We show also that the final outcome varies non-monotonically with the initial amplitude of the vibrational mode.

Vibration analysis of rotor blades with an attached concentrated mass

NASA Technical Reports Server (NTRS)

Murthy, V. R.; Barna, P. S.

1977-01-01

The effect of an attached concentrated mass on the dynamics of helicopter rotor blades is determined. The point transmission matrix method was used to define, through three completely automated computer programs, the natural vibrational characteristics (natural frequencies and mode shapes) of rotor blades. The problems of coupled flapwise bending, chordwise bending, and torsional vibration of a twisted nonuniform blade and its special subcase pure torsional vibration are discussed. The orthogonality relations that exist between the natural modes of rotor blades with an attached concentrated mass are derived. The effect of pitch, rotation, and point mass parameters on the collective, cyclic, scissor, and pure torsional modes of a seesaw rotor blade is determined.

A procedure obtaining stiffnesses and masses of a structure from vibration modes and substructure static test data

NASA Technical Reports Server (NTRS)

Edighoffer, H. H.

1979-01-01

A component mode desynthesis procedure is developed for determining the unknown vibration characteristics of a structural component (i.e., a launch vehicle) given the vibration characteristics of a structural system composed of that component combined with a known one (i.e., a payload). At least one component static test has to be performed. These data are used in conjunction with the system measured frequencies and mode shapes to obtain the vibration characteristics of each component. The flight dynamics of an empty launch vehicle can be determined from measurements made on a vehicle/payload combination in conjunction with a static test on the payload.

The rotation-vibration structure of the SO 2 C 1B 2 state explained by a new internal coordinate force field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Jun; Park, G. Barratt; Field, Robert W.

A new quartic force field for the SO 2 C ~ 1B 2 state has been derived, based on high resolution data from S 16O 2 and S 18O 2. Included are eight b 2 symmetry vibrational levels of S 16O 2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C ~ state vibrational levels, are well reproduced using our force field. Because themore » two stretching modes of the C ~ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and coworkers [M. E. Kellman and L. Xiao, J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm –1. Based on our force field, the structure of the Coriolis interactions in the C ~ state of SO 2 is also discussed. As a result, we identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, ν β (which correlates with the antisymmetric stretching mode in our assignment scheme).« less

The rotation-vibration structure of the SO 2 C 1B 2 state explained by a new internal coordinate force field

DOE PAGES

Jiang, Jun; Park, G. Barratt; Field, Robert W.

2016-04-14

A new quartic force field for the SO 2 C ~ 1B 2 state has been derived, based on high resolution data from S 16O 2 and S 18O 2. Included are eight b 2 symmetry vibrational levels of S 16O 2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-perturbed effective C rotational constants of highly anharmonic C ~ state vibrational levels, are well reproduced using our force field. Because themore » two stretching modes of the C ~ state are strongly coupled via Fermi-133 interaction, the vibrational structure of the C state is analyzed in a Fermi-system basis set, constructed explicitly in this work via partial diagonalization of the vibrational Hamiltonian. The physical significance of the Fermi-system basis is discussed in terms of semiclassical dynamics, based on study of Fermi-resonance systems by Kellman and coworkers [M. E. Kellman and L. Xiao, J. Chem. Phys. 93, 5821 (1990)]. By diagonalizing the vibrational Hamiltonian in the Fermi-system basis, the vibrational characters of all vibrational levels can be determined unambiguously. It is shown that the bending mode cannot be treated separately from the coupled stretching modes, particularly at vibrational energies of more than 2000 cm –1. Based on our force field, the structure of the Coriolis interactions in the C ~ state of SO 2 is also discussed. As a result, we identify the origin of the alternating patterns in the effective C rotational constants of levels in the vibrational progressions of the symmetry-breaking mode, ν β (which correlates with the antisymmetric stretching mode in our assignment scheme).« less

Analysis of Rayleigh-Lamb Modes in Soft-solids with Application to Surface Wave Elastography

NASA Astrophysics Data System (ADS)

Benech, Nicolás; Grinspan, Gustavo; Aguiar, Sofía; Brum, Javier; Negreira, Carlos; tanter, Mickäel; Gennisson, Jean-Luc

The goal of Surface Wave Elastography (SE) techniques is to estimate the shear elasticity of the sample by measuring the surface wave speed. In SE the thickness of the sample is often assumed to be infinite, in this way, the surface wave speed is directly linked to the sample's shear elasticity. However for many applications this assumption is not true. In this work, we study experimentally the Rayleigh-Lamb modes in soft solids of finite thickness to explore the optimal conditions for SWE. Experiments were carried out in three tissue mimicking phantoms of different thicknesses (10 mm, 20 mm and 60 mm) and same shear elasticity. The surface waves were generated at the surface of the phantom using piston attached to a mechanical vibrator. The central frequency of the excitation was varied between 60 Hz to 160 Hz. One component of the displacement field generated by the piston was measured at the surface and in the bulk of the sample trough a standard speckle tracking technique using a 256 element, 7.5 MHz central frequency linear array and an ultrasound ultrafast electronics. Finally, by measuring the phase velocity at each excitation frequency, velocity dispersion curves were obtained for each phantom. The results show that instead of a Rayleigh wave, zero order symmetric (S0) and antisymmetric (A0) Lamb modes are excited with this type of source. Moreover, in this study we show that due to the near field effects of the source, which are appreciable only in soft solids at low frequencies, both Lamb modes are separable in time and space. We show that while the Ao mode dominates close the source, the S0 mode dominates far away.

New PDC bit design reduces vibrational problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mensa-Wilmot, G.; Alexander, W.L.

1995-05-22

A new polycrystalline diamond compact (PDC) bit design combines cutter layout, load balancing, unsymmetrical blades and gauge pads, and spiraled blades to reduce problematic vibrations without limiting drilling efficiency. Stabilization improves drilling efficiency and also improves dull characteristics for PDC bits. Some PDC bit designs mitigate one vibrational mode (such as bit whirl) through drilling parameter manipulation yet cause or excite another vibrational mode (such as slip-stick). An alternative vibration-reducing concept which places no limitations on the operational environment of a PDC bit has been developed to ensure optimization of the bit`s available mechanical energy. The paper discusses bit stabilization,more » vibration reduction, vibration prevention, cutter arrangement, load balancing, blade layout, spiraled blades, and bit design.« less

Mode-Specific SN2 Reaction Dynamics.

PubMed

Wang, Yan; Song, Hongwei; Szabó, István; Czakó, Gábor; Guo, Hua; Yang, Minghui

2016-09-01

Despite its importance in chemistry, the microscopic dynamics of bimolecular nucleophilic substitution (SN2) reactions is still not completely elucidated. In this publication, the dynamics of a prototypical SN2 reaction (F(-) + CH3Cl → CH3F + Cl(-)) is investigated using a high-dimensional quantum mechanical model on an accurate potential energy surface (PES) and further analyzed by quasi-classical trajectories on the same PES. While the indirect mechanism dominates at low collision energies, the direct mechanism makes a significant contribution. The reactivity is found to depend on the specific reactant vibrational mode excitation. The mode specificity, which is more prevalent in the direct reaction, is rationalized by a transition-state-based model.

Suppressing interfacial water signals to assist the peak assignment of the N⁺-H stretching mode in sum frequency generation vibrational spectroscopy.

PubMed

Nguyen, Khoi Tan; Nguyen, Anh V

2015-11-21

Amines are one of the common functional groups of interest due to their abundant presence in natural proteins, surfactants and other chemicals. However, their accurate spectral assignment of vibrational modes, critical to interpreting SFG signals for characterizing various bio-interfaces such as protein-membrane interaction and surfactant adsorption, still remains elusive. Herein we present a systematic study to identify and justify the correct peak assignment of the N(+)-H stretching mode at the air-water interface. We used three special surfactants: hexadecylamine (a primary amine without counterions), dodecylamine hydrochloride (a primary amine with counterions) and hexadecyltrimethylammonium bromide as a control (the N(+)-H stretching mode is absent in this quarternary amine). We suppressed the SFG interfacial water signals using saturated NaCl solutions. Our designed experiments resolved the current controversy and concluded that the 3080 cm(-1) peak is from the N(+)-H vibrations, while the 3330 cm(-1) peak is not due to ammonium species but rather originates from the interfacial water vibrational modes or the backbone amide modes.

Finite-element analysis of vibrational modes in piezoelectric ceramic disks.

PubMed

Kunkel, H A; Locke, S; Pikeroen, B

1990-01-01

The natural vibrational modes of axially symmetric piezoelectric ceramic disks have been calculated by the finite-element method. The disks are of the type used as active elements in compressional wave ultrasonic transducers, and are electrically polarized in thickness with full electrodes on the disk's major faces. To optimize disk geometry for ultrasonic transducer application, the dependence of the vibrational modes on the disk diameter-to-thickness ratio for ratios from 0.2 (a tall cylinder) to 10.0 (a thin disk) has been studied. Series and parallel resonance frequencies for each of the modes are determined through an eigenfrequency analysis, and effective electromechanical coupling coefficients are calculated. The modal displacement fields in the disk are calculated to determine the physical nature of each mode. An analysis of the complete spectrum of piezoelectrically active modes as a function of diameter-thickness ratio is presented for the ceramic PZT-5H, including and identification of radial, edge, length expander, thickness shear, and thickness extensional vibrations. From this analysis, optimal diameter-to-thickness ratios for good transducer performance are discussed.

Approximate solution of the mode-mode coupling integral: Application to cytosine and its deuterated derivative.

PubMed

Rasheed, Tabish; Ahmad, Shabbir

2010-10-01

Ab initio Hartree-Fock (HF), density functional theory (DFT) and second-order Møller-Plesset (MP2) methods were used to perform harmonic and anharmonic calculations for the biomolecule cytosine and its deuterated derivative. The anharmonic vibrational spectra were computed using the vibrational self-consistent field (VSCF) and correlation-corrected vibrational self-consistent field (CC-VSCF) methods. Calculated anharmonic frequencies have been compared with the argon matrix spectra reported in literature. The results were analyzed with focus on the properties of anharmonic couplings between pair of modes. A simple and easy to use formula for calculation of mode-mode coupling magnitudes has been derived. The key element in present approach is the approximation that only interactions between pairs of normal modes have been taken into account, while interactions of triples or more are neglected. FTIR and Raman spectra of solid state cytosine have been recorded in the regions 400-4000 cm(-1) and 60-4000 cm(-1), respectively. Vibrational analysis and assignments are based on calculated potential energy distribution (PED) values. Copyright 2010 Elsevier B.V. All rights reserved.

Consistent assignment of the vibrations of symmetric and asymmetric para-disubstituted benzene molecules

NASA Astrophysics Data System (ADS)

Andrejeva, Anna; Gardner, Adrian M.; Tuttle, William D.; Wright, Timothy G.

2016-03-01

We give a description of the phenyl-ring-localized vibrational modes of the ground states of the para-disubstituted benzene molecules including both symmetric and asymmetric cases. In line with others, we quickly conclude that the use of Wilson mode labels is misleading and ambiguous; we conclude the same regarding the related ones of Varsányi. Instead we label the modes consistently based upon the Mulliken (Herzberg) method for the modes of para-difluorobenzene (pDFB). Since we wish the labelling scheme to cover both symmetrically- and asymmetrically-substituted molecules, we apply the Mulliken labelling under C2v symmetry. By studying the variation of the vibrational wavenumbers with mass of the substituent, we are able to identify the corresponding modes across a wide range of molecules and hence provide consistent assignments. Particularly interesting are pairs of vibrations that evolve from in- and out-of-phase motions in pDFB to more localized modes in asymmetric molecules. We consider the para isomers of the following: the symmetric dihalobenzenes, xylene, hydroquinone, the asymmetric dihalobenzenes, halotoluenes, halophenols and cresol.

Multilayer-MCTDH approach to the energy transfer dynamics in the LH2 antenna complex

NASA Astrophysics Data System (ADS)

Shibl, Mohamed F.; Schulze, Jan; Al-Marri, Mohammed J.; Kühn, Oliver

2017-09-01

The multilayer multiconfiguration time-dependent Hartree method is used to study the coupled exciton-vibrational dynamics in a high-dimensional nonameric model of the LH2 antenna complex of purple bacteria. The exciton-vibrational coupling is parametrized within the Huang-Rhys model according to phonon and intramolecular vibrational modes derived from an experimental bacteriochlorophyll spectral density. In contrast to reduced density matrix approaches, the Schrödinger equation is solved explicitly, giving access to the full wave function. This facilitates an unbiased analysis in terms of the coupled dynamics of excitonic and vibrational degrees of freedom. For the present system, we identify spectator modes for the B800 to B800 transfer and we find a non-additive effect of phonon and intramolecular vibrational modes on the B800 to B850 exciton transfer.

Mode-specific vibrational excitation and energy redistribution after ultrafast intramolecular electron transfer

NASA Astrophysics Data System (ADS)

Hogiu, S.; Werncke, W.; Pfeiffer, M.; Dreyer, J.; Elsaesser, T.

2000-07-01

Vibrational relaxation in the electronic ground state initiated by intramolecular back-electron transfer (b-ET) of betaine-30 (B-30) is studied by picosecond time-resolved anti-Stokes Raman spectroscopy. Measurements were carried out with B-30 dissolved in slowly as well as in rapidly relaxing solvents. We observed a risetime of the Raman band with the highest frequency near 1600 cm-1 which is close to the b-ET time τb-ET of B-30. For B-30 dissolved in propylene carbonate (τb-ET˜1 ps), the population of this mode exhibits a rise time of 1 ps whereas vibrational populations between 400 and 1400 cm-1 increase substantially slower. In contrast, in glycerol triacetin (τb-ET˜3.5 ps) and in ethanol (τb-ET˜6 ps) rise times of all modes are close to the respective b-ET times. Within the first few picoseconds, direct vibrational excitation through b-ET is favored for modes with the highest frequencies and high Franck-Condon factors. Later on, indirect channels of population due to vibrational energy redistribution (IVR) become effective. Thermal equilibrium populations of the Raman active modes are established within 10 to 15 ps after optical excitation.

Vibrational dynamics of acetate in D2O studied by infrared pump-probe spectroscopy.

PubMed

Banno, Motohiro; Ohta, Kaoru; Tominaga, Keisuke

2012-05-14

Solute-solvent interactions between acetate and D(2)O were investigated by vibrational spectroscopic methods. The vibrational dynamics of the COO asymmetric stretching mode in D(2)O was observed by time-resolved infrared (IR) pump-probe spectroscopy. The pump-probe signal contained both decay and oscillatory components. The time dependence of the decay component could be explained by a double exponential function with time constants of 200 fs and 2.6 ps, which are the same for both the COO asymmetric and symmetric stretching modes. The Fourier spectrum of the oscillatory component contained a band around 80 cm(-1), which suggests that the COO asymmetric stretching mode couples to a low-frequency vibrational mode with a wavenumber of 80 cm(-1). Based on quantum chemistry calculations, we propose that a bridged complex comprising an acetate ion and one D(2)O molecule, in which the two oxygen atoms in the acetate anion form hydrogen bonds with the two deuterium atoms in D(2)O, is the most stable structure. The 80 cm(-1) low-frequency mode was assigned to the asymmetric stretching vibration of the hydrogen bond in the bridged complex. This journal is © the Owner Societies 2012

Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach

NASA Astrophysics Data System (ADS)

Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

2011-09-01

Vibrational analysis of the thionocarbamate fungicide tolnaftate which is antidermatophytic, antitrichophytic and antimycotic agent, primarily inhibits the ergosterol biosynthesis in the fungus, was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features, harmonic vibrational wavenumbers and torsional potential energy surface (PES) scan studies have been computed using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bonding orbital (NBO) analysis and optimized molecular structure show the clear evidence for electronic interaction of thionocarbamate group with aromatic ring. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the phenyl and naphthalene ring provide evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity as a fungicide.

A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C 2 H 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Hua-Gen; Song, Hongwei; Yang, Minghui

Here, we report a rigorous quantum mechanical study of the rovibrational energy levels of vinyl radical C 2H 3. The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C 2H 3. All well converged 158 vibrational bands up to 3200 cm -1 are determined, together with a comparison to previous calculations and experimental results. Our results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from thatmore » of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C 2H 3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. Additionally, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C 2H 3 without the requirement of explicit wavefunctions.« less

A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3.

PubMed

Yu, Hua-Gen; Song, Hongwei; Yang, Minghui

2017-06-14

We report a rigorous quantum mechanical study of the rovibrational energy levels of vinyl radical C 2 H 3 . The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C 2 H 3 . All well converged 158 vibrational bands up to 3200 cm -1 are determined, together with a comparison to previous calculations and experimental results. Results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from that of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C 2 H 3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. In addition, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C 2 H 3 without the requirement of explicit wavefunctions.

A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C 2 H 3

DOE PAGES

Yu, Hua-Gen; Song, Hongwei; Yang, Minghui

2017-06-12

Here, we report a rigorous quantum mechanical study of the rovibrational energy levels of vinyl radical C 2H 3. The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C 2H 3. All well converged 158 vibrational bands up to 3200 cm -1 are determined, together with a comparison to previous calculations and experimental results. Our results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from thatmore » of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C 2H 3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. Additionally, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C 2H 3 without the requirement of explicit wavefunctions.« less

Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: an Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach.

PubMed

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.

A novel L-shaped linear ultrasonic motor operating in a single resonance mode

NASA Astrophysics Data System (ADS)

Zhang, Bailiang; Yao, Zhiyuan; Liu, Zhen; Li, Xiaoniu

2018-01-01

In this study, a large thrust linear ultrasonic motor using an L-shaped stator is described. The stator is constructed by two mutually perpendicular rectangular plate vibrators, one of which is mounted in parallel with the slider to make the motor structure to be more compact. The symmetric and antisymmetric modes of the stator based on the first order bending vibration of two vibrators are adopted, in which each resonance mode is assigned to drive the slider in one direction. The placement of piezoelectric ceramics in a stator could be determined by finite element analysis, and the influence of slots in the head block on the vibration amplitudes of driving foot was studied as well. Three types of prototypes (non-slotted, dual-slot, and single-slot) were fabricated and experimentally investigated. Experimental results demonstrated that the prototype with one slot exhibited the best mechanical output performance. The maximum loads under the excitation of symmetric mode and antisymmetric mode were 65 and 90 N, respectively.

Communication: Probing non-equilibrium vibrational relaxation pathways of highly excited C≡N stretching modes following ultrafast back-electron transfer.

PubMed

Lynch, Michael S; Slenkamp, Karla M; Khalil, Munira

2012-06-28

Fifth-order nonlinear visible-infrared spectroscopy is used to probe coherent and incoherent vibrational energy relaxation dynamics of highly excited vibrational modes indirectly populated via ultrafast photoinduced back-electron transfer in a trinuclear cyano-bridged mixed-valence complex. The flow of excess energy deposited into four C≡N stretching (ν(CN)) modes of the molecule is monitored by performing an IR pump-probe experiment as a function of the photochemical reaction (τ(vis)). Our results provide experimental evidence that the nuclear motions of the molecule are both coherently and incoherently coupled to the electronic charge transfer process. We observe that intramolecular vibrational relaxation dynamics among the highly excited ν(CN) modes change significantly en route to equilibrium. The experiment also measures a 7 cm(-1) shift in the frequency of a ∼57 cm(-1) oscillation reflecting a modulation of the coupling between the probed high-frequency ν(CN) modes for τ(vis) < 500 fs.

Dynamic characteristics of two new vibration modes of the disk-shell shaped gear

NASA Astrophysics Data System (ADS)

Yan, Litang; Qiu, Shijung; Gao, Xiangqung

1992-10-01

Two new vibration modes of the disk-shell-shaped big medium gears placed on three separate medium shafts of a turboprop engine have been found. They have the same nodal diameters as the conventional ones, but their frequencies are higher. The tooth ring vibrates both radially and axially and has greater deflection than the gear hub. The resonance of these two new nodal diameter modes is much more dangerous than that of the conventional nodal diameter modes. Moreover, they occur nearly at the upper and the lower bounds of the gear operating speed range. A special detuning method is developed for removing the resonance of these two new modes out of the upper and the lower bounds, respectively, and the effectiveness of the damping rings in this case has been researched. The vibration responses measured on the reductor casing have been then reduced to a quite low level after the damping rings were applied to the three big medium gears.

A novel L-shaped linear ultrasonic motor operating in a single resonance mode.

PubMed

Zhang, Bailiang; Yao, Zhiyuan; Liu, Zhen; Li, Xiaoniu

2018-01-01

In this study, a large thrust linear ultrasonic motor using an L-shaped stator is described. The stator is constructed by two mutually perpendicular rectangular plate vibrators, one of which is mounted in parallel with the slider to make the motor structure to be more compact. The symmetric and antisymmetric modes of the stator based on the first order bending vibration of two vibrators are adopted, in which each resonance mode is assigned to drive the slider in one direction. The placement of piezoelectric ceramics in a stator could be determined by finite element analysis, and the influence of slots in the head block on the vibration amplitudes of driving foot was studied as well. Three types of prototypes (non-slotted, dual-slot, and single-slot) were fabricated and experimentally investigated. Experimental results demonstrated that the prototype with one slot exhibited the best mechanical output performance. The maximum loads under the excitation of symmetric mode and antisymmetric mode were 65 and 90 N, respectively.

Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α-Pinene on Silica

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Junming; Psciuk, Brian T.; Chase, Hilary M.

2016-06-16

A rotationally fluid state of α-pinene at fused silica/vapor interfaces is revealed by computational and experimental vibrational sum frequency generation (SFG) studies. We report the first assignment of the vibrational modes in the notoriously congested C-H stretching region of α-pinene and identify its bridge methylene group on the four-membered ring ("βCH2") as the origin of its dominant spectral feature. We find that the spectra are perfused with Fermi resonances that need to be accounted for explicitly in the computation of vibrational spectra of strained hydrocarbons such α-pinene. The preferred orientations of α-pinene are consistent with optimization of van der Waalsmore » contacts with the silica surface that results in a bimodal distribution of highly fluxional orientations in which the βCH2 group points "towards" or "away from” the surface. The reported findings are particularly relevant to the exposure of α-pinene to primary oxidants in heterogeneous catalytic pathways that exploit α-pinene as a sustainable feedstock for fine chemicals and polymers.« less

Vibration analysis of a hydro generator for different operating regimes

NASA Astrophysics Data System (ADS)

Haţiegan, C.; Pădureanu, I.; Jurcu, M.; Nedeloni, M. D.; Hamat, C. O.; Chioncel, C. P.; Trocaru, S.; Vasile, O.; Bădescu, O.; Micliuc, D.; (Filip Nedeloni, L.; Băra, A.; (Barboni Haţiegan, L.

2017-01-01

Based on experimental measurements, this paper presents the vibration analysis of a hydro generator that equips a Kaplan hydraulic turbine of a Hydropower plant in Romania. This analysis means vibrations measurement to different operating regimes of the hydro generator respectively before installing it and into operation, namely putting off load mode (unexcited and excited) respectively putting on load mode. By comparing, through the experimental results obtained before and after the operation of hydro aggregates are observed vibrations improvements.

A new optimal sliding mode controller design using scalar sign function.

PubMed

Singla, Mithun; Shieh, Leang-San; Song, Gangbing; Xie, Linbo; Zhang, Yongpeng

2014-03-01

This paper presents a new optimal sliding mode controller using the scalar sign function method. A smooth, continuous-time scalar sign function is used to replace the discontinuous switching function in the design of a sliding mode controller. The proposed sliding mode controller is designed using an optimal Linear Quadratic Regulator (LQR) approach. The sliding surface of the system is designed using stable eigenvectors and the scalar sign function. Controller simulations are compared with another existing optimal sliding mode controller. To test the effectiveness of the proposed controller, the controller is implemented on an aluminum beam with piezoceramic sensor and actuator for vibration control. This paper includes the control design and stability analysis of the new optimal sliding mode controller, followed by simulation and experimental results. The simulation and experimental results show that the proposed approach is very effective. © 2013 ISA. Published by Elsevier Ltd. All rights reserved.

Structural and vibrational study of a neurotransmitter molecule: Dopamine [4-(2-aminoethyl) benzene-1,2-diol].

PubMed

Jha, Omkant; Yadav, T K; Yadav, R A

2018-01-15

Structural and vibrational studies for the most stable conformer of dopamine {4-(2-Aminoethyl) benzene-1, 2-diol} have been carried out at the DFT/B3LYP/6-311++G** level using the Gaussian 09 software. The IR and Raman spectra have been recorded and analyzed in light of the computed vibrational parameters using the DFT and the PEDs computed with the help of the GAR2PED software. Some of the fundamentals have considerably changed frequencies in going from benzene to dopamine. Except the rocking and wagging modes of the NH 2 group the other four modes are pure group modes. The rocking and wagging modes of the NH 2 group show mixing with the other modes. The two OH stretching vibrations are highly localized modes. The Kekule phenyl ring stretching mode is found to remain almost unchanged. The HOMO-LUMO study suggests the existence of charge transfer within the molecule and the energy gap supports the pharmacological active property of the dopamine molecule. The NBO analysis has been carried out to understand the proper and improper hydrogen bonding. Copyright © 2017. Published by Elsevier B.V.

Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations.

PubMed

Joseph, Lynnette; Sajan, D; Chaitanya, K; Isac, Jayakumary

2014-03-25

The conformational behavior and structural stability of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene (TDBE) were investigated by using density functional theory (DFT) method with the B3LYP/6-311++G(d,p) basis set combination. The vibrational wavenumbers of TDBE were computed at DFT level and complete vibrational assignments were made on the basis of normal coordinate analysis calculations (NCA). The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The infrared and Raman spectra were also predicted from the calculated intensities. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Copyright © 2013 Elsevier B.V. All rights reserved.

Natural Characteristics of The Herringbone Gear Transmission System

NASA Astrophysics Data System (ADS)

Zhou, Jianxing; Sun, Wenlei; Cao, Li

2018-03-01

According to the structure characteristics of herringbone gear transmission, a more realistic dynamic model of the transmission system is built in consideration of the inner excitation, herringbone gears axial positioning and sliding bearing etc. The natural frequencies of the system are calculated, and the vibration mode is divided into symmetric vibration modes and asymmetric vibration modes. The time history of system dynamic force is obtained by solving the dynamic model. The effects of the connection stiffness of left and right sides of herringbone gears and axial support stiffness on natural characteristics are discussed.

A voice coil actuator driven active vibration isolation system with the consideration of flexible modes.

PubMed

Park, Kyihwan; Choi, Dongyoub; Ozer, Abdullah; Kim, Sangyoo; Lee, Yongkwan; Joo, Dongik

2008-06-01

We develop a four-mount active vibration isolation system (AVIS) using voice coil actuators. The flexible body modes in the upper plate of the AVIS can cause an instability problem due to control signal whose frequency is close to the resonant frequency of the flexible modes. The loop shaping technique is applied to reduce the amplitude of the control signal. We investigate the performances of the active vibration isolation system proposed in the word in the time domain and frequency domain by comparing to the passive isolation system.

The application of S-transformation and M-2DPCA in I.C. Engine fault diagnosis

NASA Astrophysics Data System (ADS)

Zhang, Shixiong; Cai, Yanping; Mu, Weijie

2017-04-01

According to the problem of parameter selection and feature extraction for vibration diagnosis of traditional internal combustion engine is discussed. The method based on S-transformation and Module Two Dimensional Principal Components Analysis (M-2DPCA) is proposed to carry out fault diagnosis of I.C. Engine valve mechanism. First of all, the method transfers cylinder surface vibration signals of I.C. into images through S-transform. The second, extracting the optimized projection vectors from the general distribution matrix G which is obtained by all sample sub-images, so that vibration spectrum images can be modularized using M-2DPCA. The last, these features matrix obtained from images project will served as the enters of nearest neighbor classifier, it is used to achieve fault types' division. The method is applied to the diagnosis example of the vibration signal of the valve mechanism eight operating modes, recognition rate up to 94.17 percent; the effectiveness of the proposed method is proved.

Molecular structure and vibrational spectroscopic studies of prothionamide by density functional theory

NASA Astrophysics Data System (ADS)

Yilmaz, A.; Bolukbasi, O.

2016-01-01

Prothionamide (PTH) is the secondary drug used against Mycobacterium tuberculosis bacteria and leprosy. The aim of this work was to investigate the potential energy surface map, anharmonic and harmonic vibrational spectra, NBO analysis and ELF (Electron Localization Function) of the title compound using DFT approach with the B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional with the 6-31G++(d, p) and the Z3POLX basis sets were employed. In the experimental part of this study, FT-Mid IR, FT-Far IR and FT-Raman spectra of the molecule were recorded in the regions 4000-450 cm-1, 700-30 cm-1 and 4000-100 cm-1 respectively in the solid phase. The comparison between calculated and experimental vibrational spectra (infrared and Raman spectra) and assignments of fundamental vibrational modes were characterized by total energy distribution (TED). Theoretical spectra were seen to be in good agreement with those of the experimental ones.

Impact self-excited vibrations of linear motor

NASA Astrophysics Data System (ADS)

Zhuravlev, V. Ph.

2010-08-01

Impact self-exciting vibration modes in a linear motor of a monorail car are studied. Existence and stability conditions of self-exciting vibrations are found. Ways of avoiding the vibrations are discussed.

Vibration Analysis of a Split Path Gearbox

NASA Technical Reports Server (NTRS)

Krantz, Timothy L.; Rashidi, Majid

1995-01-01

Split path gearboxes can be attractive alternatives to the common planetary designs for rotorcraft, but because they have seen little use, they are relatively high risk designs. To help reduce the risk of fielding a rotorcraft with a split path gearbox, the vibration and dynamic characteristics of such a gearbox were studied. A mathematical model was developed by using the Lagrangian method, and it was applied to study the effect of three design variables on the natural frequencies and vibration energy of the gearbox. The first design variable, shaft angle, had little influence on the natural frequencies. The second variable, mesh phasing, had a strong effect on the levels of vibration energy, with phase angles of 0 deg and 180 deg producing low vibration levels. The third design variable, the stiffness of the shafts connecting the spur gears to the helical pinions, strongly influenced the natural frequencies of some of the vibration modes, including two of the dominant modes. We found that, to achieve the lowest level of vibration energy, the natural frequencies of these two dominant modes should be less than those of the main excitation sources.

Long-Range Vibrational Dynamics Are Directed by Watson-Crick Base Pairing in Duplex DNA.

PubMed

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.

Time-Varying Vocal Folds Vibration Detection Using a 24 GHz Portable Auditory Radar

PubMed Central

Hong, Hong; Zhao, Heng; Peng, Zhengyu; Li, Hui; Gu, Chen; Li, Changzhi; Zhu, Xiaohua

2016-01-01

Time-varying vocal folds vibration information is of crucial importance in speech processing, and the traditional devices to acquire speech signals are easily smeared by the high background noise and voice interference. In this paper, we present a non-acoustic way to capture the human vocal folds vibration using a 24-GHz portable auditory radar. Since the vocal folds vibration only reaches several millimeters, the high operating frequency and the 4 × 4 array antennas are applied to achieve the high sensitivity. The Variational Mode Decomposition (VMD) based algorithm is proposed to decompose the radar-detected auditory signal into a sequence of intrinsic modes firstly, and then, extract the time-varying vocal folds vibration frequency from the corresponding mode. Feasibility demonstration, evaluation, and comparison are conducted with tonal and non-tonal languages, and the low relative errors show a high consistency between the radar-detected auditory time-varying vocal folds vibration and acoustic fundamental frequency, except that the auditory radar significantly improves the frequency-resolving power. PMID:27483261

Time-Varying Vocal Folds Vibration Detection Using a 24 GHz Portable Auditory Radar.

PubMed

Hong, Hong; Zhao, Heng; Peng, Zhengyu; Li, Hui; Gu, Chen; Li, Changzhi; Zhu, Xiaohua

2016-07-28

Time-varying vocal folds vibration information is of crucial importance in speech processing, and the traditional devices to acquire speech signals are easily smeared by the high background noise and voice interference. In this paper, we present a non-acoustic way to capture the human vocal folds vibration using a 24-GHz portable auditory radar. Since the vocal folds vibration only reaches several millimeters, the high operating frequency and the 4 × 4 array antennas are applied to achieve the high sensitivity. The Variational Mode Decomposition (VMD) based algorithm is proposed to decompose the radar-detected auditory signal into a sequence of intrinsic modes firstly, and then, extract the time-varying vocal folds vibration frequency from the corresponding mode. Feasibility demonstration, evaluation, and comparison are conducted with tonal and non-tonal languages, and the low relative errors show a high consistency between the radar-detected auditory time-varying vocal folds vibration and acoustic fundamental frequency, except that the auditory radar significantly improves the frequency-resolving power.

Active damping of spacecraft structural appendage vibrations

NASA Technical Reports Server (NTRS)

Fedor, Joseph V. (Inventor)

1990-01-01

An active vibration damper system, for bending in two orthogonal directions and torsion, in each of three mutually perpendicular axes is located at the extremities of the flexible appendages of a space platform. The system components for each axis includes: an accelerometer, filtering and signal processing apparatus, and a DC motor-inertia wheel torquer. The motor torquer, when driven by a voltage proportional to the relative vibration tip velocity, produces a reaction torque for opposing and therefore damping a specific modal velocity of vibration. The relative tip velocity is obtained by integrating the difference between the signal output from the accelerometer located at the end of the appendage with the output of a usually carried accelerometer located on a relatively rigid body portion of the space platform. A selector switch, with sequential stepping logic or highest modal vibration energy logic, steps to another modal tip velocity channel and receives a signal voltage to damp another vibration mode. In this manner, several vibration modes can be damped with a single sensor/actuator pair. When a three axis damper is located on each of the major appendages of the platform, then all of the system vibration modes can be effectively damped.

Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Han, Huixian; School of Physics, Northwest University, Xi’an, Shaanxi 710069; Li, Anyang

2014-12-28

A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S{sub 0}) electronic state has been constructed by fitting ∼37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm{sup −1}. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies upmore » to 12 700 cm{sup −1} above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.« less

Vibration Method for Tracking the Resonant Mode and Impedance of a Microwave Cavity

NASA Technical Reports Server (NTRS)

Barmatz, M.; Iny, O.; Yiin, T.; Khan, I.

1995-01-01

A vibration technique his been developed to continuously maintain mode resonance and impedance much between a constant frequency magnetron source and resonant cavity. This method uses a vibrating metal rod to modulate the volume of the cavity in a manner equivalent to modulating an adjustable plunger. A similar vibrating metal rod attached to a stub tuner modulates the waveguide volume between the source and cavity. A phase sensitive detection scheme determines the optimum position of the adjustable plunger and stub turner during processing. The improved power transfer during the heating of a 99.8% pure alumina rod was demonstrated using this new technique. Temperature-time and reflected power-time heating curves are presented for the cases of no tracking, impedance tracker only, mode tracker only and simultaneous impedance and mode tracking. Controlled internal melting of an alumina rod near 2000 C using both tracking units was also demonstrated.

A nonlinear multi-mode wideband piezoelectric vibration-based energy harvester using compliant orthoplanar spring

NASA Astrophysics Data System (ADS)

Dhote, Sharvari; Zu, Jean; Zhu, Yang

2015-04-01

In this paper, a nonlinear wideband multi-mode piezoelectric vibration-based energy harvester (PVEH) is proposed based on a compliant orthoplanar spring (COPS), which has an advantage of providing multiple vibration modes at relatively low frequencies. The PVEH is made of a tri-leg COPS flexible structure, where three fixed-guided beams are capable of generating strong nonlinear oscillations under certain base excitation. A prototype harvester was fabricated and investigated through both finite-element analysis and experiments. The frequency response shows multiple resonance which corresponds to a hardening type of nonlinear resonance. By adding masses at different locations on the COPS structure, the first three vibration modes are brought close to each other, where the three hardening nonlinear resonances provide a wide bandwidth for the PVEH. The proposed PVEH has enhanced performance of the energy harvester in terms of a wide frequency bandwidth and a high-voltage output under base excitations.

Analysis of complex elastic structures by a Rayleigh-Ritz component modes method using Lagrange multipliers. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Klein, L. R.

1974-01-01

The free vibrations of elastic structures of arbitrary complexity were analyzed in terms of their component modes. The method was based upon the use of the normal unconstrained modes of the components in a Rayleigh-Ritz analysis. The continuity conditions were enforced by means of Lagrange Multipliers. Examples of the structures considered are: (1) beams with nonuniform properties; (2) airplane structures with high or low aspect ratio lifting surface components; (3) the oblique wing airplane; and (4) plate structures. The method was also applied to the analysis of modal damping of linear elastic structures. Convergence of the method versus the number of modes per component and/or the number of components is discussed and compared to more conventional approaches, ad-hoc methods, and experimental results.

Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

DOE PAGES

Li, Yi-Pei; Bell, Alexis T.; Head-Gordon, Martin

2016-05-26

The partition functions, heat capacities, entropies, and enthalpies of selected molecules were calculated using uncoupled mode (UM) approximations, where the full-dimensional potential energy surface for internal motions was modeled as a sum of independent one-dimensional potentials for each mode. The computational cost of such approaches scales the same with molecular size as standard harmonic oscillator vibrational analysis using harmonic frequencies (HO hf). To compute thermodynamic properties, a computational protocol for obtaining the energy levels of each mode was established. The accuracy of the UM approximation depends strongly on how the one-dimensional potentials of each modes are defined. If the potentialsmore » are determined by the energy as a function of displacement along each normal mode (UM-N), the accuracies of the calculated thermodynamic properties are not significantly improved versus the HO hf model. Significant improvements can be achieved by constructing potentials for internal rotations and vibrations using the energy surfaces along the torsional coordinates and the remaining vibrational normal modes, respectively (UM-VT). For hydrogen peroxide and its isotopologs at 300 K, UM-VT captures more than 70% of the partition functions on average. By con trast, the HO hf model and UM-N can capture no more than 50%. For a selected test set of C2 to C8 linear and branched alkanes and species with different moieties, the enthalpies calculated using the HO hf model, UM-N, and UM-VT are all quite accurate comparing with reference values though the RMS errors of the HO model and UM-N are slightly higher than UM-VT. However, the accuracies in entropy calculations differ significantly between these three models. For the same test set, the RMS error of the standard entropies calculated by UM-VT is 2.18 cal mol -1 K -1 at 1000 K. By contrast, the RMS error obtained using the HO model and UM-N are 6.42 and 5.73 cal mol -1 K -1, respectively. For a test set composed of nine alkanes ranging from C5 to C8, the heat capacities calculated with the UM-VT model agree with the experimental values to within a RMS error of 0.78 cal mol -1 K -1 , which is less than one-third of the RMS error of the HO hf (2.69 cal mol -1 K -1) and UM-N (2.41 cal mol -1 K -1) models.« less

Studies of the mechanical properties of planar and patterned films with picosecond ultrasonics

NASA Astrophysics Data System (ADS)

Antonelli, George Andrew

We describe a series of investigations of the mechanical properties of thin films and nanostructures. The experiments were performed with picosecond ultrasonics. In this method, sub-picosecond optical pulses are used to excite and detect acoustic phenomena. Several variations of the conventional experimental apparatus were developed and will be described. In the first study, we endeavor to analyze the vibrations of a nanostructure. From measurements of the change in the reflectivity, it is possible to determine the frequencies nun and damping rates Gamma n of a number of the normal modes of the structure. To understand the nature of these vibrations we developed a coarse-grained molecular dynamics model. By comparison of the measured nun and Gamma n with the frequencies and damping rates calculated from the computer simulation, we have been able to identify different normal modes and deduce their vibration patterns. We have also developed a new technique allowing the measurement of the transit time of an acoustic pulse in a thin film with great accuracy. This technique was applied to the study of elastic and anelastic effects in thin metal films. A strain was induced in the film either by heating the film-substrate system or bending the substrate. From measurements of these samples, we were able to extract a certain combination of second- and third-order elastic constants and detect the onset of plastic flow in the metal film. Finally, we describe a technique that can be used to generate high frequency surface waves. A transmission diffraction grating is formed on a transparent wafer, and then placed very close to the surface of the sample. A light pulse passing through the grating will give rise to a spatially-varying light intensity on the sample. This sets up a periodic thermal stress on the sample surface which in turn generates a standing surface acoustic wave.

The interfacial structure of water droplets in a hydrophobic liquid

NASA Astrophysics Data System (ADS)

Smolentsev, Nikolay; Smit, Wilbert J.; Bakker, Huib J.; Roke, Sylvie

2017-05-01

Nanoscopic and microscopic water droplets and ice crystals embedded in liquid hydrophobic surroundings are key components of aerosols, rocks, oil fields and the human body. The chemical properties of such droplets critically depend on the interfacial structure of the water droplet. Here we report the surface structure of 200 nm-sized water droplets in mixtures of hydrophobic oils and surfactants as obtained from vibrational sum frequency scattering measurements. The interface of a water droplet shows significantly stronger hydrogen bonds than the air/water or hexane/water interface and previously reported planar liquid hydrophobic/water interfaces at room temperature. The observed spectral difference is similar to that of a planar air/water surface at a temperature that is ~50 K lower. Supercooling the droplets to 263 K does not change the surface structure. Below the homogeneous ice nucleation temperature, a single vibrational mode is present with a similar mean hydrogen-bond strength as for a planar ice/air interface.

Medial surface dynamics of an in vivo canine vocal fold during phonation

NASA Astrophysics Data System (ADS)

Döllinger, Michael; Berry, David A.; Berke, Gerald S.

2005-05-01

Quantitative measurement of the medial surface dynamics of the vocal folds is important for understanding how sound is generated within the larynx. Building upon previous excised hemilarynx studies, the present study extended the hemilarynx methodology to the in vivo canine larynx. Through use of an in vivo model, the medial surface dynamics of the vocal fold were examined as a function of active thyroarytenoid muscle contraction. Data were collected using high-speed digital imaging at a sampling frequency of 2000 Hz, and a spatial resolution of 1024×1024 pixels. Chest-like and fry-like vibrations were observed, but could not be distinguished based on the input stimulation current to the recurrent laryngeal nerve. The subglottal pressure did distinguish the registers, as did an estimate of the thyroarytenoid muscle activity. Upon quantification of the three-dimensional motion, the method of Empirical Eigenfunctions was used to extract the underlying modes of vibration, and to investigate mechanisms of sustained oscillation. Results were compared with previous findings from excised larynx experiments and theoretical models. .

Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface

PubMed Central

Czakó, Gábor; Bowman, Joel M.

2012-01-01

Recent experimental and theoretical studies on the dynamics of the reactions of methane with F and Cl atoms have modified our understanding of mode-selective chemical reactivity. The O + methane reaction is also an important candidate to extend our knowledge on the rules of reactivity. Here, we report a unique full-dimensional ab initio potential energy surface for the O(3P) + methane reaction, which opens the door for accurate dynamics calculations using this surface. Quasiclassical trajectory calculations of the angular and vibrational distributions for the ground state and CH stretching excited O + CHD3(v1 = 0,1) → OH + CD3 reactions are in excellent agreement with the experiment. Our theory confirms what was proposed experimentally: The mechanistic origin of the vibrational enhancement is that the CH-stretching excitation enlarges the reactive cone of acceptance. PMID:22566657

Vibrational Mode-Specific Reaction of Methane with a Nickel Surface

NASA Astrophysics Data System (ADS)

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.

DFT calculation and vibrational spectroscopic studies of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine

NASA Astrophysics Data System (ADS)

Premkumar, S.; Jawahar, A.; Mathavan, T.; Kumara Dhas, M.; Sathe, V. G.; Milton Franklin Benial, A.

2014-08-01

The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis.

Impact of undamped and damped intramolecular vibrations on the efficiency of photosynthetic exciton energy transfer

NASA Astrophysics Data System (ADS)

Juhász, Imre Benedek; Csurgay, Árpád I.

2018-04-01

In recent years, the role of molecular vibrations in exciton energy transfer taking place during the first stage of photosynthesis attracted increasing interest. Here, we present a model formulated as a Lindblad-type master equation that enables us to investigate the impact of undamped and especially damped intramolecular vibrational modes on the exciton energy transfer, particularly its efficiency. Our simulations confirm the already reported effects that the presence of an intramolecular vibrational mode can compensate the energy detuning of electronic states, thus promoting the energy transfer; and, moreover, that the damping of such a vibrational mode (in other words, vibrational relaxation) can further enhance the efficiency of the process by generating directionality in the energy flow. As a novel result, we show that this enhancement surpasses the one caused by pure dephasing, and we present its dependence on various system parameters (time constants of the environment-induced relaxation and excitation processes, detuning of the electronic energy levels, frequency of the intramolecular vibrational modes, Huang-Rhys factors, temperature) in dimer model systems. We demonstrate that vibrational-relaxation-enhanced exciton energy transfer (VREEET) is robust against the change of these characteristics of the system and occurs in wide ranges of the investigated parameters. With simulations performed on a heptamer model inspired by the Fenna-Matthews-Olson (FMO) complex, we show that this mechanism can be even more significant in larger systems at T = 300 K. Our results suggests that VREEET might be prevalent in light-harvesting complexes.

Nano-Welding of Multi-Walled Carbon Nanotubes on Silicon and Silica Surface by Laser Irradiation.

PubMed

Yuan, Yanping; Chen, Jimin

2016-02-24

In this study, a continuous fiber laser (1064 nm wavelength, 30 W/cm²) is used to irradiate multi-walled carbon nanotubes (MWCNTs) on different substrate surfaces. Effects of substrates on nano-welding of MWCNTs are investigated by scanning electron microscope (SEM). For MWCNTs on silica, after 3 s irradiation, nanoscale welding with good quality can be achieved due to breaking C-C bonds and formation of new graphene layers. While welding junctions can be formed until 10 s for the MWCNTs on silicon, the difference of irradiation time to achieve welding is attributed to the difference of thermal conductivity for silica and silicon. As the irradiation time is prolonged up to 12.5 s, most of the MWCNTs are welded to a silicon substrate, which leads to their frameworks of tube walls on the silicon surface. This is because the accumulation of absorbed energy makes the temperature rise. Then chemical reactions among silicon, carbon and nitrogen occur. New chemical bonds of Si-N and Si-C achieve the welding between the MWCNTs and silicon. Vibration modes of Si₃N₄ appear at peaks of 363 cm -1 and 663 cm -1 . There are vibration modes of SiC at peaks of 618 cm -1 , 779 cm -1 and 973 cm -1 . The experimental observation proves chemical reactions and the formation of Si₃N₄ and SiC by laser irradiation.

Sparse Representation Based Frequency Detection and Uncertainty Reduction in Blade Tip Timing Measurement for Multi-Mode Blade Vibration Monitoring

PubMed Central

Pan, Minghao; Yang, Yongmin; Guan, Fengjiao; Hu, Haifeng; Xu, Hailong

2017-01-01

The accurate monitoring of blade vibration under operating conditions is essential in turbo-machinery testing. Blade tip timing (BTT) is a promising non-contact technique for the measurement of blade vibrations. However, the BTT sampling data are inherently under-sampled and contaminated with several measurement uncertainties. How to recover frequency spectra of blade vibrations though processing these under-sampled biased signals is a bottleneck problem. A novel method of BTT signal processing for alleviating measurement uncertainties in recovery of multi-mode blade vibration frequency spectrum is proposed in this paper. The method can be divided into four phases. First, a single measurement vector model is built by exploiting that the blade vibration signals are sparse in frequency spectra. Secondly, the uniqueness of the nonnegative sparse solution is studied to achieve the vibration frequency spectrum. Thirdly, typical sources of BTT measurement uncertainties are quantitatively analyzed. Finally, an improved vibration frequency spectra recovery method is proposed to get a guaranteed level of sparse solution when measurement results are biased. Simulations and experiments are performed to prove the feasibility of the proposed method. The most outstanding advantage is that this method can prevent the recovered multi-mode vibration spectra from being affected by BTT measurement uncertainties without increasing the probe number. PMID:28758952

Acoustic vibrations of metal nanoparticles: high order radial mode detection

NASA Astrophysics Data System (ADS)

Nelet, A.; Crut, A.; Arbouet, A.; Del Fatti, N.; Vallée, F.; Portalès, H.; Saviot, L.; Duval, E.

2004-03-01

The vibrational radial modes of silver nanospheres embedded in a glass matrix are investigated using a high sensitivity femtosecond pump-probe technique. The results yield evidence for coherent launching of the fundamental and higher order radial modes in agreement with a sphere dilation mediated excitation model. The results are consistent with low-frequency Raman scattering experiments.

Theoretical analysis of a ceramic plate thickness-shear mode piezoelectric transformer.

PubMed

Xu, Limei; Zhang, Ying; Fan, Hui; Hu, Junhui; Yang, Jiashi

2009-03-01

We perform a theoretical analysis on a ceramic plate piezoelectric transformer operating with thickness-shear modes. Mindlin's first-order theory of piezoelectric plates is employed, and a forced vibration solution is obtained. Transforming ratio, resonant frequencies, and vibration mode shapes are calculated, and the effects of plate thickness and electrode dimension are examined.

Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems.

PubMed

Flick, Johannes; Appel, Heiko; Ruggenthaler, Michael; Rubio, Angel

2017-04-11

In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation [ Flick et al. PNAS 2017 , 10.1073/pnas.1615509114 ] for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and photon-nuclear wave functions accurately describes eigenstates of strongly correlated light-matter systems. For a GaAs quantum ring model in resonance with a photon mode we highlight how the ground-state electronic potential-energy surface changes the usual harmonic potential of the free photon mode to a dressed mode with a double-well structure. This change is accompanied by a splitting of the electronic ground-state density. For a model where the photon mode is in resonance with a vibrational transition, we observe in the excited-state electronic potential-energy surface a splitting from a single minimum to a double minimum. Furthermore, for a time-dependent setup, we show how the dynamics in correlated light-matter systems can be understood in terms of population transfer between potential energy surfaces. This work at the interface of quantum chemistry and quantum optics paves the way for the full ab initio description of matter-photon systems.

Laser vaporization of trace explosives for enhanced non-contact detection

NASA Astrophysics Data System (ADS)

Furstenberg, Robert; Papantonakis, Michael; Kendziora, Christopher A.; Bubb, Daniel M.; Corgan, Jeffrey; McGill, R. Andrew

2010-04-01

Trace explosives contamination is found primarily in the form of solid particulates on surfaces, due to the low vapor pressure of most explosives materials. Today, the standard sampling procedure involves physical removal of particulate matter from surfaces of interest. A variety of collection methods have been used including air-jetting or swabbing surfaces of interest. The sampled particles are typically heated to generate vapor for analysis in hand held, bench top, or portal detection systems. These sampling methods are time-consuming (and hence costly), require a skilled technician for optimal performance, and are inherently non-selective, allowing non-explosives particles to be co-sampled and analyzed. This can adversely affect the sensitivity and selectivity of detectors, especially those with a limited dynamic range. We present a new approach to sampling solid particles on a solid surface that is targeted, non-contact, and which selectively enhances trace explosive signatures thus improving the selectivity and sensitivity of existing detectors. Our method involves the illumination of a surface of interest with infrared laser light with a wavelength that matches a distinctive vibrational mode of an explosive. The resonant coupling of laser energy results in rapid heating of explosive particles and rapid release of a vapor plume. Neighboring particles unrelated to explosives are generally not directly heated as their vibrational modes are not resonant with the laser. As a result, the generated vapor plume includes a higher concentration of explosives than if the particles were heated with a non-selective light source (e.g. heat lamp). We present results with both benchtop infrared lasers as well as miniature quantum cascade lasers.

Spectral Analysis of Vibrational Harmonic Motion by use of a Continuous-Wave CO2 Doppler Lidar

NASA Technical Reports Server (NTRS)

Jarzembski, Maurice A.; Srivastava, Vandana

1999-01-01

Vibrational motion of a harmonic oscillator was investigated using a focused continuous wave CO2 Doppler lidar at 9.1 microns wavelength. A continuum of frequencies along with many discrete, equally spaced, resonant frequency modes was observed. The frequency modes are similar in structure to the oscillatory longitudinal modes of a laser cavity and arise because of interference of the natural resonant frequency of the oscillator with specific frequencies within the continuum. The spectra revealed departures from linear motion for vigorous vibrations of the oscillator. Each consecutive resonant frequency mode occurred for a movement of the oscillator much less than the wavelength of incident lidar radiation.

Anomalous vibrational modes in acetanilide: A F. D. S. incoherent inelastic neutron scattering study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barthes, M.; Moret, J.; Eckert, J.

1991-01-01

The origin of the anomalous infra-red and Raman modes in acetanilide (C{sub 6}H{sub 5}NHCOCH{sub 3}, or ACN), remains a subject of considerable controversy. One family of theoretical models involves Davydov-like solitons nonlinear vibrational coupling, or polaronic'' localized modes. An alternative interpretation of the extra-bands in terms of a Fermi resonance was proposed and recently the existence of slightly non-degenerate hydrogen atom configurations in the H-bond was suggested as an explanation for the anomalies. In this paper we report some new results on the anomalous vibrational modes in ACN that were obtained by inelastic incoherent neutron scattering (INS).

Laser Diagnostics for Reacting Flows

DTIC Science & Technology

2007-01-30

image the exit region of an underexpanded jet. Background IRPLIF involves the excitation of molecular vibrational modes via infrared laser radiation (an...excitation wavelength of 2.0 pm is used for this work), followed by imaging of the subsequent vibrational fluorescence (fluorescence is collected...with an IR-active vibrational mode, such as CO2, are naturally present in sufficient abundance. Even in situations where they need to be added, small

Buckling analysis of non-prismatic columns based on modified vibration modes

NASA Astrophysics Data System (ADS)

Rahai, A. R.; Kazemi, S.

2008-10-01

In this paper, a new procedure is formulated for the buckling analysis of tapered column members. The calculation of the buckling loads was carried out by using modified vibrational mode shape (MVM) and energy method. The change of stiffness within a column is characterized by introducing a tapering index. It is shown that, the changes in the vibrational mode shapes of a tapered column can be represented by considering a linear combination of various modes of uniform-section columns. As a result, by making use of these modified mode shapes (MVM) and applying the principle of stationary total potential energy, the buckling load of tapered columns can be obtained. Several numerical examples on tapered columns demonstrate the accuracy and efficiency of the proposed analytical method.

Parametric vibrations of a mechanical system and their stability for an arbitrary modulation coefficient

NASA Astrophysics Data System (ADS)

Akulenko, L. D.; Nesterov, S. V.

2013-03-01

The natural frequencies and modes of parametric vibrations of a mechanical system are studied, by way of example, for a pendulum of variable length with modulation coefficient varying from arbitrarily small to maximum admissible values. Analytic and numerical methods are used to construct and study the boundaries of the resonance domains for the first four vibration modes, and the main qualitative properties of higher modes are found. The complete degeneration of modes with even numbers, i.e., the coincidence of the frequencies of symmetric and nonsymmetric naturalmodes for admissible values of the modulation parameter, is proved. The global picture of boundaries of stability domains for the lower equilibriumis constructed, and a significant difference from the Ince-Strutt diagram is shown. Specific properties of the natural modes are established.

DSPI technique for nanometer vibration mode measurement

NASA Astrophysics Data System (ADS)

Yue, Kaiduan; Jia, Shuhai; Tan, Yushan

2000-05-01

A time-average DSPI method for nanometer vibration mode measurement is presented in this paper. The phase continuous scan technique is combined with the Bessel fringe-shifting technique to quantitatively analyze the vibration mode by time-average DSPI is used in measurement system. Through the phase continuous scan, the background and speckle items are completely eliminated, which improves the fringe quality and enhances the signal-to-noise ratio of interferogram. There is no need to calibrate the optical phase-shifter exactly in this method. The anti-disturbance capability of this method is higher than that of the phase-stepping technique, so it is robust and easy to be used. In the vibration measurement system, the speckle average technology is used, so the high quality measuring results are obtained.

Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy.

PubMed

Slenkamp, Karla M; Lynch, Michael S; Van Kuiken, Benjamin E; Brookes, Jennifer F; Bannan, Caitlin C; Daifuku, Stephanie L; Khalil, Munira

2014-02-28

Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (νCN) vibrations found in [(NH3)5Ru(III)NCFe(II)(CN)5](-) (FeRu) dissolved in D2O and formamide and [(NC)5Fe(II)CNPt(IV)(NH3)4NCFe(II)(CN)5](4-) (FePtFe) dissolved in D2O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the νCN modes in the electronic ground state. The FTIR spectra of the νCN modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic νCN modes. The vibrational mode anharmonicities of the individual νCN modes range from 14 to 28 cm(-1). The mixed-mode anharmonicities range from 2 to 14 cm(-1). In general, the bridging νCN mode is most weakly coupled to the radial νCN mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four νCN modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D2O. The νCN modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm(-1). This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the νCN modes in cyanide-bridged transition metal mixed valence complexes.

Homogeneous and inhomogeneous broadenings and the Voigt line shapes in the phase-resolved and intensity sum-frequency generation vibrational spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Shunli; Fu, Li; Gan, Wei

2016-01-21

In this report we show that the ability to measure the sub-1 cm -1 resolution phase-resolved and intensity high-resolution broadband sum frequency generation vibrational spectra (HR-BB-SFG-VS) of the –CN stretch vibration of the Langmuir-Blodgett (LB) monolayer of the 4-n-octyl-4’-cyanobiphenyl (8CB) on the z-cut α-quartz surface allows for the first time the direct comparison and understanding of the homogeneous and inhomogeneous broadenings in the imaginary and intensity SFG vibrational spectral lineshapes in detail. The difference of the full width at half maxima (FWHM) of the imaginary and intensity SFG-VS spectra of the same vibrational mode is the signature of the Voigtmore » lineshape and it measures the relative contribution to the overall lineshape from the homogeneous and inhomogeneous broadenings in SFG vibrational spectra. From the phase-resolved and intensity spectra, we found that the FWHM of the 2238.00 ±0.02 cm -1 peak in the phase-resolved imaginary and intensity spectra is 19.2 ± 0.2 cm -1 and 21.6 ± 0.4 cm -1, respectively, for the –CN group of the 8CB LB monolayer on the z-cut α-quartz crystal surface. The FWHM width difference of 2.4 cm -1 agrees quantitatively with a Voigt lineshape with a homogeneous broadening half width of Γ = 5.29 ± 0.08 cm -1 and a inhomogeneous standard derivation width Δω = 5.42 ± 0.07 cm -1. These results shed new lights on the understanding and interpretation of the lineshapes of both the phase-resolved and the intensity SFG vibrational spectra, as well as other incoherent and coherent spectroscopic techniques in general.« less

Quantum correlation dynamics in photosynthetic processes assisted by molecular vibrations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giorgi, G.L., E-mail: g.giorgi@inrim.it; Roncaglia, M.; Raffa, F.A.

2015-10-15

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

Multi-resonant electromagnetic shunt in base isolation for vibration damping and energy harvesting

NASA Astrophysics Data System (ADS)

Pei, Yalu; Liu, Yilun; Zuo, Lei

2018-06-01

This paper investigates multi-resonant electromagnetic shunts applied to base isolation for dual-function vibration damping and energy harvesting. Two multi-mode shunt circuit configurations, namely parallel and series, are proposed and optimized based on the H2 criteria. The root-mean-square (RMS) value of the relative displacement between the base and the primary structure is minimized. Practically, this will improve the safety of base-isolated buildings subjected the broad bandwidth ground acceleration. Case studies of a base-isolated building are conducted in both the frequency and time domains to investigate the effectiveness of multi-resonant electromagnetic shunts under recorded earthquake signals. It shows that both multi-mode shunt circuits outperform traditional single mode shunt circuits by suppressing the first and the second vibration modes simultaneously. Moreover, for the same stiffness ratio, the parallel shunt circuit is more effective at harvesting energy and suppressing vibration, and can more robustly handle parameter mistuning than the series shunt circuit. Furthermore, this paper discusses experimental validation of the effectiveness of multi-resonant electromagnetic shunts for vibration damping and energy harvesting on a scaled-down base isolation system.

Fractional-order positive position feedback compensator for active vibration control of a smart composite plate

NASA Astrophysics Data System (ADS)

Marinangeli, L.; Alijani, F.; HosseinNia, S. Hassan

2018-01-01

In this paper, Active Vibration Control (AVC) of a rectangular carbon fibre composite plate with free edges is presented. The plate is subjected to out-of-plane excitation by a modal vibration exciter and controlled by Macro Fibre Composite (MFC) transducers. Vibration measurements are performed by using a Laser Doppler Vibrometer (LDV) system. A fractional-order Positive Position Feedback (PPF) compensator is proposed, implemented and compared to the standard integer-order PPF. MFC actuator and sensor are positioned on the plate based on maximal modal strain criterion, so as to control the second natural mode of the plate. Both integer and fractional-order PPF allowed for the effective control of the second mode of vibration. However, the newly proposed fractional-order controller is found to be more efficient in achieving the same performance with less actuation voltage. Moreover, it shows promising performance in reducing spillover effect due to uncontrolled modes.

Analysis of Vibration and Noise of Construction Machinery Based on Ensemble Empirical Mode Decomposition and Spectral Correlation Analysis Method

NASA Astrophysics Data System (ADS)

Chen, Yuebiao; Zhou, Yiqi; Yu, Gang; Lu, Dan

In order to analyze the effect of engine vibration on cab noise of construction machinery in multi-frequency bands, a new method based on ensemble empirical mode decomposition (EEMD) and spectral correlation analysis is proposed. Firstly, the intrinsic mode functions (IMFs) of vibration and noise signals were obtained by EEMD method, and then the IMFs which have the same frequency bands were selected. Secondly, we calculated the spectral correlation coefficients between the selected IMFs, getting the main frequency bands in which engine vibration has significant impact on cab noise. Thirdly, the dominated frequencies were picked out and analyzed by spectral analysis method. The study result shows that the main frequency bands and dominated frequencies in which engine vibration have serious impact on cab noise can be identified effectively by the proposed method, which provides effective guidance to noise reduction of construction machinery.

Coupled analysis of high and low frequency resonant ultrasound spectroscopy: Application to the detection of defects in ceramic balls

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deneuville, Francois; Duquennoy, Marc; Ouaftouh, Mohammadi

2009-05-15

A coupled analysis of high and low frequency resonant ultrasound spectroscopy of spheroidal modes is presented in this paper. Experimentally, by using an ultrasonic probe for the excitation (piezoelectric transducer) and a heterodyne optic probe for the receiver (interferometer), it was possible to take spectroscopic measurements of spheroidal vibrations over a large frequency range of 100 kHz-45 MHz in a continuous regime. This wide analysis range enabled variations in velocity due to the presence of defects to be differentiated from the inherent characteristics of the balls and consequently, it offers the possibility of detecting cracks independently of production variations. Thismore » kind of defect is difficult to detect because the C-shaped surface crack is very small and narrow (500x5 {mu}m{sup 2}), and its depth does not exceed 50 {mu}m. The proposed methodology can excite spheroidal vibrations in the ceramic balls and detect such vibrations over a large frequency range. On the one hand, low frequency resonances are used in order to estimate the elastic coefficients of the balls according to various inspection depths. This method has the advantage of providing highly accurate evaluations of the elastic coefficients over a wide frequency range. On the other hand, high frequency vibrations are considered because they are similar to the surface waves propagating in the surface zone of the ceramic balls and consequently can be used to detect C-crack defects.« less

Free vibration of multiwall carbon nanotubes

NASA Astrophysics Data System (ADS)

Wang, C. Y.; Ru, C. Q.; Mioduchowski, A.

2005-06-01

A multiple-elastic shell model is applied to systematically study free vibration of multiwall carbon nanotubes (MWNTs). Using Flugge [Stresses in Shells (Springer, Berlin, 1960)] equations of elastic shells, vibrational frequencies and associated modes are calculated for MWNTs of innermost radii 5 and 0.65 nm, respectively. The emphasis is placed on the effect of interlayer van der Waals (vdW) interaction on free vibration of MWNTs. Our results show that the interlayer vdW interaction has a crucial effect on radial (R) modes of large-radius MWNTs (e.g., of the innermost radius 5 nm), but is less pronounced for R modes of small-radius MWNTs (e.g., of the innermost radius 0.65 nm), and usually negligible for torsional (T) and longitudinal (L) modes of MWNTs. This is attributed to the fact that the interlayer vdW interaction, characterized by a radius-independent vdW interaction coefficient, depends on radial deflections only, and is dominant only for large-radius MWNTs of lower radial rigidity but less pronounced for small-radius MWNTs of much higher radial rigidity. As a result, the R modes of large-radius MWNTs are typically collective motions of almost all nested tubes, and the R modes of small-radius MWNTs, as well as the T and L modes of MWNTs, are basically vibrations of individual tubes. In particular, an approximate single-shell model is suggested to replace the multiple-shell model in calculating the lowest frequency of R mode of thin MWNTs (defined by the innermost radius-to-thickness ratio not less than 4) with relative errors less than 10%. In addition, the simplified Flugge single equation is adopted to substitute the exact Flugge equations in determining the R-mode frequencies of MWNTs with relative errors less than 10%.

Effect of nonlinear electrostatic forces on the dynamic behaviour of a capacitive ring-based Coriolis Vibrating Gyroscope under severe shock

NASA Astrophysics Data System (ADS)

Chouvion, B.; McWilliam, S.; Popov, A. A.

2018-06-01

This paper investigates the dynamic behaviour of capacitive ring-based Coriolis Vibrating Gyroscopes (CVGs) under severe shock conditions. A general analytical model is developed for a multi-supported ring resonator by describing the in-plane ring response as a finite sum of modes of a perfect ring and the electrostatic force as a Taylor series expansion. It is shown that the supports can induce mode coupling and that mode coupling occurs when the shock is severe and the electrostatic forces are nonlinear. The influence of electrostatic nonlinearity is investigated by numerically simulating the governing equations of motion. For the severe shock cases investigated, when the electrode gap reduces by ∼ 60 % , it is found that three ring modes of vibration (1 θ, 2 θ and 3 θ) and a 9th order force expansion are needed to obtain converged results for the global shock behaviour. Numerical results when the 2 θ mode is driven at resonance indicate that electrostatic nonlinearity introduces mode coupling which has potential to reduce sensor performance under operating conditions. Under some circumstances it is also found that severe shocks can cause the vibrating response to jump to another stable state with much lower vibration amplitude. This behaviour is mainly a function of shock amplitude and rigid-body motion damping.

Terahertz spectroscopy and solid-state density functional theory calculation of anthracene: Effect of dispersion force on the vibrational modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Feng; Tominaga, Keisuke, E-mail: atmyh@ntu.edu.tw, E-mail: tominaga@kobe-u.ca.jp, E-mail: junichi.nishizawa@hanken.jp; Hayashi, Michitoshi, E-mail: atmyh@ntu.edu.tw, E-mail: tominaga@kobe-u.ca.jp, E-mail: junichi.nishizawa@hanken.jp

2014-05-07

The phonon modes of molecular crystals in the terahertz frequency region often feature delicately coupled inter- and intra-molecular vibrations. Recent advances in density functional theory such as DFT-D{sup *} have enabled accurate frequency calculation. However, the nature of normal modes has not been quantitatively discussed against experimental criteria such as isotope shift (IS) and correlation field splitting (CFS). Here, we report an analytical mode-decoupling method that allows for the decomposition of a normal mode of interest into intermolecular translation, libration, and intramolecular vibrational motions. We show an application of this method using the crystalline anthracene system as an example. Themore » relationship between the experimentally obtained IS and the IS obtained by PBE-D{sup *} simulation indicates that two distinctive regions exist. Region I is associated with a pure intermolecular translation, whereas region II features coupled intramolecular vibrations that are further coupled by a weak intermolecular translation. We find that the PBE-D{sup *} data show excellent agreement with the experimental data in terms of IS and CFS in region II; however, PBE-D{sup *} produces significant deviations in IS in region I where strong coupling between inter- and intra-molecular vibrations contributes to normal modes. The result of this analysis is expected to facilitate future improvement of DFT-D{sup *}.« less

Customized shaping of vibration modes by acoustic metamaterial synthesis

NASA Astrophysics Data System (ADS)

Xu, Jiawen; Li, Shilong; Tang, J.

2018-04-01

Acoustic metamaterials have attractive potential in elastic wave guiding and attenuation over specific frequency ranges. The vast majority of related investigations are on transient waves. In this research we focus on stationary wave manipulation, i.e., shaping of vibration modes. Periodically arranged piezoelectric transducers shunted with inductive circuits are integrated to a beam structure to form a finite-length metamaterial beam. We demonstrate for the first time that, under a given operating frequency of interest, we can facilitate a metamaterial design such that this frequency becomes a natural frequency of the integrated system. Moreover, the vibration mode corresponding to this natural frequency can be customized and shaped to realize tailored/localized response distribution. This is fundamentally different from previous practices of utilizing geometry modification and/or feedback control to achieve mode tailoring. The metamaterial design is built upon the combinatorial effects of the bandgap feature and the effective resonant cavity feature, both attributed to the dynamic characteristics of the metamaterial beam. Analytical investigations based on unit-cell dynamics and modal analysis of the metamaterial beam are presented to reveal the underlying mechanism. Case illustrations are validated by finite element analyses. Owing to the online tunability of circuitry integrated, the proposed mode shaping technique can be online adjusted to fit specific requirements. The customized shaping of vibration modes by acoustic metamaterial synthesis has potential applications in vibration suppression, sensing enhancement and energy harvesting.

Structural parameter study on polymer-based ultrasonic motor

NASA Astrophysics Data System (ADS)

Wu, Jiang; Mizuno, Yosuke; Nakamura, Kentaro

2017-11-01

Our previous study has shown that traveling-wave rotary ultrasonic motors using polymer-based vibrators can work in the same way as conventional motors with metal-based vibrators. It is feasible to enhance the performance, particularly output torques, of polymer-based motors by adjusting several key dimensions of their vibrators. In this study, poly phenylene sulfide, a functional polymer exhibiting low attenuation at ultrasonic frequency, is selected as the vibrating body, which is activated with a piezoelectric ceramic element bonded on its back surface. The optimal thicknesses of the polymer-based motors are higher than those of metal-based motors. When the same voltages were applied, the maximum torques and output powers available with the polymer-based motors were lower than the values of the metal-based motors with the same structures. The reasons for the lower torque were explained on the basis of vibration modes. First, the force factors of the polymer-based vibrators are lower than those of metal-based vibrators owing to the great difference in the mechanical constants between polymers and piezoelectric ceramics. Subsequently, though the force factors of polymer-based vibrators can be slightly enhanced by increasing their thicknesses, the unavoidable radial vibrations become higher and cause undesirable friction loss, which reduces the output torques. Though the polymer-based motors have rotation speeds comparable to those of metal-based motors, their output power are lower due to the low electromechanical coupling factors of the polymer-based vibrators.

White-Light, Dispersed-Fringe Interferometric Keratometer

NASA Technical Reports Server (NTRS)

Hochberg, Eric B.; Baroth, Edmund C.

1992-01-01

Proposed keratometer based on scheme involving spectral dispersal of white-light interference fringes. Instrument operates in "snapshot" mode: no scanning necessary, not necessary to immobilize patient's eye. Insensitive to vibration, involves no phase shifting, and has variable sensitivity. Intended primarily for use in medical assessments of human corneas, also used to measure shapes of animal corneas, lenses, and other aspherical or spherical reflective or partly reflective surfaces.

Active control of spectral detail radiated by an air-loaded impacted membrane

NASA Astrophysics Data System (ADS)

Rollow, J. Douglas, IV

An active control system is developed to independently operate on the vibration of individual modes of an air-loaded drum head, resulting in changes in the acoustic field radiated from the structure. The timbre of the system is investigated, and techniques for changing the characteristic frequencies by means of the control system are proposed. A feedforward control system is constructed for empirical investigation of this approach, creating a musical instrument which can produce a variety of sounds not available with strictly mechanical systems. The work is motivated by applications for actively controlled structures, active control of sound quality, and musical acoustics. The instrument consists of a Mylar timpano head stretched over an enclosure which has been outfitted with electroacoustic drivers. Sensors are arranged on the surface of the drum head and combined to measure modal vibration, and the array of drivers allows independent control of these modes. A signal processor is used to form modal control filters which can modify the loading of each mode, changing the time-dependent and spectral characteristics, and therefore the timbre, of the radiated sound. A theoretical formulation of active control of structural vibration by means of fluid-coupled actuators is expressed, and computational solutions show the effects of fluid loading and the radiated field. Experimental results with the new instrument are shown, with implementations of the control system providing a demonstrated degree of control, and illustrating several limitations of such systems.

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

NASA Astrophysics Data System (ADS)

Thompson, Michael C.; Baraban, Joshua H.; Matthews, Devin A.; Stanton, John F.; Weber, J. Mathias

2015-06-01

We report infrared spectra of nitromethane anion, CH3NO2-, in the region 700-2150 cm-1, obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions.

PubMed

Thompson, Michael C; Baraban, Joshua H; Matthews, Devin A; Stanton, John F; Weber, J Mathias

2015-06-21

We report infrared spectra of nitromethane anion, CH3NO2 (-), in the region 700-2150 cm(-1), obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

Active Piezoelectric Vibration Control of Subscale Composite Fan Blades

NASA Technical Reports Server (NTRS)

Duffy, Kirsten P.; Choi, Benjamin B.; Provenza, Andrew J.; Min, James B.; Kray, Nicholas

2012-01-01

As part of the Fundamental Aeronautics program, researchers at NASA Glenn Research Center (GRC) are investigating new technologies supporting the development of lighter, quieter, and more efficient fans for turbomachinery applications. High performance fan blades designed to achieve such goals will be subjected to higher levels of aerodynamic excitations which could lead to more serious and complex vibration problems. Piezoelectric materials have been proposed as a means of decreasing engine blade vibration either through a passive damping scheme, or as part of an active vibration control system. For polymer matrix fiber composite blades, the piezoelectric elements could be embedded within the blade material, protecting the brittle piezoceramic material from the airflow and from debris. To investigate this idea, spin testing was performed on two General Electric Aviation (GE) subscale composite fan blades in the NASA GRC Dynamic Spin Rig Facility. The first bending mode (1B) was targeted for vibration control. Because these subscale blades are very thin, the piezoelectric material was surface-mounted on the blades. Three thin piezoelectric patches were applied to each blade two actuator patches and one small sensor patch. These flexible macro-fiber-composite patches were placed in a location of high resonant strain for the 1B mode. The blades were tested up to 5000 rpm, with patches used as sensors, as excitation for the blade, and as part of open- and closed-loop vibration control. Results show that with a single actuator patch, active vibration control causes the damping ratio to increase from a baseline of 0.3% critical damping to about 1.0% damping at 0 RPM. As the rotor speed approaches 5000 RPM, the actively controlled blade damping ratio decreases to about 0.5% damping. This occurs primarily because of centrifugal blade stiffening, and can be observed by the decrease in the generalized electromechanical coupling with rotor speed.

Nonlinear acoustic experiments involving landmine detection: A connection between mesoscopic/nanoscale effects in geomaterials

NASA Astrophysics Data System (ADS)

Korman, Murray S.

2004-05-01

The vibration interaction between the top-plate interface of a buried plastic landmine and the soil above it appears to exhibit many characteristics of the mesoscopic/nanoscale nonlinear effects that are observed in geomaterials like rocks (sandstone) or granular materials. Experiments are performed with an inert VS 1.6 anti-tank mine that is buried 3.6 cm deep in dry sifted loess soil. Airborne sound at two primary frequencies f1=120 Hz and f2=130 Hz undergo acoustic-to-seismic coupling. Interactions with the compliant mine and soil generate combination frequencies that, through scattering, can affect the vibration velocity at the surface. Profiles of the soil surface particle velocity at f1 and f2 and the nonlinearly generated f1-(f2-f1) component are characterized by a single peak. Doubly peaked profiles at 2f1+f2 and 2f2+f1 are attributed to the familiar mode shape of a timpani drum. Near resonance, the bending (a softening) of a family of tuning curves for the soil surface vibration over a landmine exhibits a linear relationship between the peak frequency and the corresponding peak particle velocity, which also exhibit hysteresis effects. [Work supported by U.S. Army Communications-Electronics Command RDEC, NVESD, Fort Belvoir, VA.

Electron-Beam Mapping of Vibrational Modes with Nanometer Spatial Resolution.

PubMed

Dwyer, C; Aoki, T; Rez, P; Chang, S L Y; Lovejoy, T C; Krivanek, O L

2016-12-16

We demonstrate that a focused beam of high-energy electrons can be used to map the vibrational modes of a material with a spatial resolution of the order of one nanometer. Our demonstration is performed on boron nitride, a polar dielectric which gives rise to both localized and delocalized electron-vibrational scattering, either of which can be selected in our off-axial experimental geometry. Our experimental results are well supported by our calculations, and should reconcile current controversy regarding the spatial resolution achievable in vibrational mapping with focused electron beams.

Automatic hammering of nano-patterns on special polymer film by using a vibrating AFM tip

PubMed Central

2012-01-01

Complicated nano-patterns with linewidth less than 18 nm can be automatically hammered by using atomic force microscopy (AFM) tip in tapping mode with high speed. In this study, the special sample was thin poly(styrene-ethylene/butylenes-styrene) (SEBS) block copolymer film with hexagonal spherical microstructures. An ordinary silicon tip was used as a nano-hammer, and the entire hammering process is controlled by a computer program. Experimental results demonstrate that such structure-tailored thin films enable AFM tip hammering to be performed on their surfaces. Both imprinted and embossed nano-patterns can be generated by using a vibrating tip with a larger tapping load and by using a predefined program to control the route of tip movement as it passes over the sample’s surface. Specific details for the fabrication of structure-tailored SEBS film and the theory for auto-hammering patterns were presented in detail. PMID:22889045

Examination of Sandwich-Type Multidegree-of-Freedom Spherical Ultrasonic Motor

NASA Astrophysics Data System (ADS)

Lu, Bo; Aoyagi, Manabu; Takano, Takehiro; Tamura, Hideki

2010-07-01

A sandwich-type multidegree-of-freedom (MDOF) spherical ultrasonic motor (SUSM) is newly proposed. The motor consists of a spherical rotor and two stator vibrators holding the rotor. This structure has both a rotor support and a preload mechanism. The stator excites five vibration modes, and the rotor can rotate on three axes. An experiment of a torque composition of two stators was carried out. The contact surface between the rotor and the stators forms a spherical surface. Moreover, a displacement magnification mechanism, which was used in the former model to rotate on the Z-axis, is no longer necessary. Hence the stator is simpler in construction than the former model. In this paper, we describe the construction and the operating principle of the MDOF ultrasonic motor, modal analysis results for the stator, and some measurement results from trial manufacturing. The miniaturization of the motor and increase in torque were successfully realized.

Biophysics of Heart Sounds and Its Application to Clinical Auscultation

PubMed Central

Faber, J. Job; Burton, Alan C.

1964-01-01

Much research has been carried out recently into the means by which heart sounds and murmurs reach the stethoscope from their point of origin. Heart sounds originate as vibrations of the cardiac valves and travel as transverse vibrations with low velocity over the walls of the ventricles and great vessels. Where these structures are in contact with the thoracic surface they emerge, at the `auscultatory areas', and spread like ripples over the chest surface. Murmurs originate in the cavities receiving the blood stream, and are loudest in the cavity that is less distensible. Frequency, damping in transit and the possible misinterpretation of apparent `splitting' seen in phonocardiographic records are discussed. This basic knowledge of modes of transmission allows the interpretation of unusual locations of auscultatory areas in disease states, and explains some puzzling findings obtained with microphones mounted on cardiac catheters. ImagesFig. 3Fig. 6 PMID:14174528

Full-dimensional quantum dynamics study of the H{sub 2} + C{sub 2}H → H + C{sub 2}H{sub 2} reaction on an ab initio potential energy surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Liuyang; University of Chinese Academy of Sciences, Beijing 100049; Shao, Kejie

2016-05-21

This work performs a time-dependent wavepacket study of the H{sub 2} + C{sub 2}H → H + C{sub 2}H{sub 2} reaction on a new ab initio potential energy surface (PES). The PES is constructed using neural network method based on 68 478 geometries with energies calculated at UCCSD(T)-F12a/aug-cc-pVTZ level and covers H{sub 2} + C{sub 2}H↔H + C{sub 2}H{sub 2}, H + C{sub 2}H{sub 2} → HCCH{sub 2}, and HCCH{sub 2} radial isomerization reaction regions. The reaction dynamics of H{sub 2} + C{sub 2}H → H + C{sub 2}H{sub 2} are investigated using full-dimensional quantum dynamics method. The initial-state selected reactionmore » probabilities are calculated for reactants in eight vibrational states. The calculated results showed that the H{sub 2} vibrational excitation predominantly enhances the reactivity while the excitation of bending mode of C{sub 2}H slightly inhibits the reaction. The excitations of two stretching modes of C{sub 2}H molecule have negligible effect on the reactivity. The integral cross section is calculated with J-shift approximation and the mode selectivity in this reaction is discussed. The rate constants over 200-2000 K are calculated and agree well with the experimental measured values.« less

Detection of rebar delamination using modal analysis

NASA Astrophysics Data System (ADS)

Blodgett, David W.

2003-08-01

A non-destructive method for early detection of reinforcement steel bars (re-bar) delamination in concrete structures has been developed. This method, termed modal analysis, has been shown effective in both laboratory and field experiments. In modal analysis, an audio speaker is used to generate flexural resonant modes in the re-bar in reinforced concrete structures. Vibrations associated with these modes are coupled to the surrounding concrete and propagate to the surface where they are detected using a laser vibrometer and/or accelerometer. Monitoring both the frequency and amplitude of these vibrations provides information on the bonding state of the embedded re-bar. Laboratory measurements were performed on several specially prepared concrete blocks with re-bar of varying degrees of simulated corrosion. Field measurements were performed on an old bridge about to be torn down in Howard County, Maryland and the results compared with those obtained using destructive analysis of the bridge after demolition. Both laboratory and field test results show this technique to be sensitive to re-bar delamination.

Design and characterization of an integrated surface ion trap and micromirror optical cavity.

PubMed

Van Rynbach, Andre; Schwartz, George; Spivey, Robert F; Joseph, James; Vrijsen, Geert; Kim, Jungsang

2017-08-10

We have fabricated and characterized laser-ablated micromirrors on fused silica substrates for constructing stable Fabry-Perot optical cavities. We highlight several design features which allow these cavities to have lengths in the 250-300 μm range and be integrated directly with surface ion traps. We present a method to calculate the optical mode shape and losses of these micromirror cavities as functions of cavity length and mirror shape, and confirm that our simulation model is in good agreement with experimental measurements of the intracavity optical mode at a test wavelength of 780 nm. We have designed and tested a mechanical setup for dampening vibrations and stabilizing the cavity length, and explore applications for these cavities as efficient single-photon sources when combined with trapped Yb171 + ions.

Acta Aeronautica et Astronautica Sinica (Selected Articles),

DTIC Science & Technology

1986-05-09

Let us assume the third vibration mode. Then, the matrix form of the coupled linear equations is obtained as follows: 30 L. -i .- *’ v j h 1. - Y I - u5...F When higher vibration modes are considered, the same m~ethod can be used. From eqn. (31,we have the transfer functions: A c,37 + Cse+ C,s+ C, $+ C’s... vibration modes of the gyro at point 1 with respect to x. Then, transfer function, .WO (s) is s)=W, 1( I )W, 1 ( s ) 2( 1 )W,( S T- ( I s ) l, 3 7+1,s+1 1 ls

Tailoring vibration mode shapes using topology optimization and functionally graded material concepts

NASA Astrophysics Data System (ADS)

Montealegre Rubio, Wilfredo; Paulino, Glaucio H.; Nelli Silva, Emilio Carlos

2011-02-01

Tailoring specified vibration modes is a requirement for designing piezoelectric devices aimed at dynamic-type applications. A technique for designing the shape of specified vibration modes is the topology optimization method (TOM) which finds an optimum material distribution inside a design domain to obtain a structure that vibrates according to specified eigenfrequencies and eigenmodes. Nevertheless, when the TOM is applied to dynamic problems, the well-known grayscale or intermediate material problem arises which can invalidate the post-processing of the optimal result. Thus, a more natural way for solving dynamic problems using TOM is to allow intermediate material values. This idea leads to the functionally graded material (FGM) concept. In fact, FGMs are materials whose properties and microstructure continuously change along a specific direction. Therefore, in this paper, an approach is presented for tailoring user-defined vibration modes, by applying the TOM and FGM concepts to design functionally graded piezoelectric transducers (FGPT) and non-piezoelectric structures (functionally graded structures—FGS) in order to achieve maximum and/or minimum vibration amplitudes at certain points of the structure, by simultaneously finding the topology and material gradation function. The optimization problem is solved by using sequential linear programming. Two-dimensional results are presented to illustrate the method.

Peculiarities of the third natural frequency vibrations of a cantilever for the improvement of energy harvesting.

PubMed

Ostasevicius, Vytautas; Janusas, Giedrius; Milasauskaite, Ieva; Zilys, Mindaugas; Kizauskiene, Laura

2015-05-28

This paper focuses on several aspects extending the dynamical efficiency of a cantilever beam vibrating in the third mode. A few ways of producing this mode stimulation, namely vibro-impact or forced excitation, as well as its application for energy harvesting devices are proposed. The paper presents numerical and experimental analyses of novel structural dynamics effects along with an optimal configuration of the cantilever beam. The peculiarities of a cantilever beam vibrating in the third mode are related to the significant increase of the level of deformations capable of extracting significant additional amounts of energy compared to the conventional harvester vibrating in the first mode. Two types of a piezoelectric vibrating energy harvester (PVEH) prototype are analysed in this paper: the first one without electrode segmentation, while the second is segmented using electrode segmentation at the strain nodes of the third vibration mode to achieve effective operation at the third resonant frequency. The results of this research revealed that the voltage generated by any segment of the segmented PVEH prototype excited at the third resonant frequency demonstrated a 3.4-4.8-fold increase in comparison with the non-segmented prototype. Simultaneously, the efficiency of the energy harvester prototype also increased at lower resonant frequencies from 16% to 90%. The insights presented in the paper may serve for the development and fabrication of advanced piezoelectric energy harvesters which would be able to generate a considerably increased amount of electrical energy independently of the frequency of kinematical excitation.

A high-quality factor of 267 000 micromechanical silicon resonator utilizing TED-free torsional vibration mode

NASA Astrophysics Data System (ADS)

Nakamura, K.; Naito, Y.; Onishi, K.; Kawakatsu, H.

2012-12-01

In industrial applications of a micromechanical silicon resonator as a physical sensor, a high-quality factor Q and a low-temperature coefficient of Q (TCQ) are required for high sensitivity in a wide temperature range. Although the newly developed thin film encapsulation technique enables a beam to operate with low viscous damping in a vacuum cavity, the Q of a flexural vibration mode is limited by thermo-elastic damping (TED). We proposed a torsional beam resonator which features both a high Q and a low TCQ because theoretically the torsional vibration mode does not suffer from TED. From experiments, Q of 267 000 and TCQ of 1.4 for the 20 MHz torsional vibration mode were observed which were superior to those of the flexural mode. The pressure of the residual gas in the cavity of only 20 pl volume, which is one of the energy loss factors limiting the Q, was successfully estimated to be 1-14 Pa. Finally, the possibilities of improving the Q and the difference of the measured TCQ from a theoretical value were discussed.

Vibrational modes of thin oblate clouds of charge

NASA Astrophysics Data System (ADS)

Jenkins, Thomas G.; Spencer, Ross L.

2002-07-01

A numerical method is presented for finding the eigenfunctions (normal modes) and mode frequencies of azimuthally symmetric non-neutral plasmas confined in a Penning trap whose axial thickness is much smaller than their radial size. The plasma may be approximated as a charged disk in this limit; the normal modes and frequencies can be found if the surface charge density profile σ(r) of the disk and the trap bounce frequency profile ωz(r) are known. The dependence of the eigenfunctions and equilibrium plasma shapes on nonideal components of the confining Penning trap fields is discussed. The results of the calculation are compared with the experimental data of Weimer et al. [Phys. Rev. A 49, 3842 (1994)] and it is shown that the plasma in this experiment was probably hollow and had mode displacement functions that were concentrated near the center of the plasma.

Structural vibration-based damage classification of delaminated smart composite laminates

NASA Astrophysics Data System (ADS)

Khan, Asif; Kim, Heung Soo; Sohn, Jung Woo

2018-03-01

Separation along the interfaces of layers (delamination) is a principal mode of failure in laminated composites and its detection is of prime importance for structural integrity of composite materials. In this work, structural vibration response is employed to detect and classify delaminations in piezo-bonded laminated composites. Improved layerwise theory and finite element method are adopted to develop the electromechanically coupled governing equation of a smart composite laminate with and without delaminations. Transient responses of the healthy and damaged structures are obtained through a surface bonded piezoelectric sensor by solving the governing equation in the time domain. Wavelet packet transform (WPT) and linear discriminant analysis (LDA) are employed to extract discriminative features from the structural vibration response of the healthy and delaminated structures. Dendrogram-based support vector machine (DSVM) is used to classify the discriminative features. The confusion matrix of the classification algorithm provided physically consistent results.

Structural, electronic and vibrational properties of few-layer 2H-and 1T-TaSe 2

DOE PAGES

Yan, Jia -An; Dela Cruz, Mack A.; Cook, Brandon G.; ...

2015-11-16

Two-dimensional metallic transition metal dichalcogenides (TMDs) are of interest for studying phenomena such as charge-density wave (CDW) and superconductivity. Few-layer tantalum diselenides (TaSe 2) are typical metallic TMDs exhibiting rich CDW phase transitions. However, a description of the structural, electronic and vibrational properties for different crystal phases and stacking configurations, essential for interpretation of experiments, is lacking. We present first principles calculations of structural phase energetics, band dispersion near the Fermi level, phonon properties and vibrational modes at the Brillouin zone center for different layer numbers, crystal phases and stacking geometries. Evolution of the Fermi surfaces as well as themore » phonon dispersions as a function of layer number reveals dramatic dimensionality effects in this CDW material. Lastly, our results indicate strong electronic interlayer coupling, detail energetically possible stacking geometries, and provide a basis for interpretation of Raman spectra.« less

An enhancement to the NA4 gear vibration diagnostic parameter

NASA Technical Reports Server (NTRS)

Decker, Harry J.; Handschuh, Robert F.; Zakrajsek, James J.

1994-01-01

A new vibration diagnostic parameter for health monitoring of gears, NA4*, is proposed and tested. A recently developed gear vibration diagnostic parameter NA4 outperformed other fault detection methods at indicating the start and initial progression of damage. However, in some cases, as the damage progressed, the sensitivity of the NA4 and FM4 parameters tended to decrease and no longer indicated damage. A new parameter, NA4* was developed by enhancing NA4 to improve the trending of the parameter. This allows for the indication of damage both at initiation and also as the damage progresses. The NA4* parameter was verified and compared to the NA4 and FM4 parameters using experimental data from single mesh spur and spiral bevel gear fatigue rigs. The primary failure mode for the test cases was naturally occurring tooth surface pitting. The NA4* parameter is shown to be a more robust indicator of damage.

Chalcogenide glass sensors for bio-molecule detection

NASA Astrophysics Data System (ADS)

Lucas, Pierre; Coleman, Garrett J.; Cantoni, Christopher; Jiang, Shibin; Luo, Tao; Bureau, Bruno; Boussard-Pledel, Catherine; Troles, Johann; Yang, Zhiyong

2017-02-01

Chalcogenide glasses constitute the only class of materials that remain fully amorphous while exhibiting broad optical transparency over the full infrared region from 2-20 microns. As such, they can be shaped into complex optical elements while retaining a clear optical window that encompass the vibrational signals of virtually any molecules. Chalcogenide glasses are therefore ideal materials for designing biological and chemical sensors based on vibrational spectroscopy. In this paper we review the properties of these glasses and the corresponding design of optical elements for bio-chemical sensing. Amorphous chalcogenides offer a very wide compositional landscape that permit to tune their physical properties to match specific demands for the production of optical devices. This includes tailoring the infrared window over specific ranges of wavelength such as the long-wave infrared region to capture important vibrational signal including the "signature region" of micro-organisms or the bending mode of CO2 molecules. Additionally, compositional engineering enables tuning the viscosity-temperature dependence of the glass melt in order to control the rheological properties that are fundamental to the production of glass elements. Indeed, exquisite control of the viscosity is key to the fabrication process of many optical elements such as fiber drawing, lens molding, surface embossing or reflow of microresonators. Optimal control of these properties then enables the design and fabrication of optimized infrared sensors such as Fiber Evanescent Wave Spectroscopy (FEWS) sensors, Whispering Gallery Modes (WGM) micro-resonator sensors, nanostructured surfaces for integrated optics and surface-enhanced processes, or lens molding for focused collection of infrared signals. Many of these sensor designs can be adapted to collect and monitor the vibrational signal of live microorganisms to study their metabolism in controlled environmental conditions. Further materials engineering enable the design of opto-electrophoretic sensors that permit simultaneous capture and detection of hazardous bio-molecules such as bacteria, virus and proteins using a conducting glass that serves as both an electrode and an optical elements. Upon adequate spectral analysis such as Principal Component Analysis (PCA) or Partial Least Square (PLS) regression these devices enable highly selective identification of hazardous microorganism such as different strains of bacteria and food pathogens.

Pulsed differential holographic measurements of vibration modes of high temperature panels

NASA Technical Reports Server (NTRS)

Evensen, D. A.; Aprahamian, R.; Overoye, K. R.

1972-01-01

Holography is a lensless imaging technique which can be applied to measure static or dynamic displacements of structures. Conventional holography cannot be readily applied to measure vibration modes of high-temperature structures, due to difficulties caused by thermal convection currents. The present report discusses the use of pulsed differential holography, which is a technique for recording structural motions in the presence of random fluctuations such as turbulence. An analysis of the differential method is presented, and demonstration experiments were conducted using heated stainless steel plates. Vibration modes were successfully recorded for the heated plates at temperatures of 1000, 1600, and 2000 F. The technique appears promising for such future measurments as vibrations of the space shuttle TPS panels or recording flutter of aeroelastic models in a wind-tunnel.

Measurement of correlations between low-frequency vibrational modes and particle rearrangements in quasi-two-dimensional colloidal glasses.

PubMed

Chen, Ke; Manning, M L; Yunker, Peter J; Ellenbroek, Wouter G; Zhang, Zexin; Liu, Andrea J; Yodh, A G

2011-09-02

We investigate correlations between low-frequency vibrational modes and rearrangements in two-dimensional colloidal glasses composed of thermosensitive microgel particles, which readily permit variation of the sample packing fraction. At each packing fraction, the particle displacement covariance matrix is measured and used to extract the vibrational spectrum of the "shadow" colloidal glass (i.e., the particle network with the same geometry and interactions as the sample colloid but absent damping). Rearrangements are induced by successive, small reductions in the packing fraction. The experimental results suggest that low-frequency quasilocalized phonon modes in colloidal glasses, i.e., modes that present low energy barriers for system rearrangements, are spatially correlated with rearrangements in this thermal system.

Modal analysis of a classical guitar

NASA Astrophysics Data System (ADS)

Cohen, David; Rossing, Thomas D.

2002-11-01

Using holographic interferometry, we have determined the modes of vibration of a classical guitar (by the first author) having an asymmetrically-braced top plate and a crossed braced back of unique design. The vibrational modes and acoustical properties are compared with other classical guitars.

Decentralized semi-active damping of free structural vibrations by means of structural nodes with an on/off ability to transmit moments

NASA Astrophysics Data System (ADS)

Poplawski, Blazej; Mikułowski, Grzegorz; Mróz, Arkadiusz; Jankowski, Łukasz

2018-02-01

This paper proposes, tests numerically and verifies experimentally a decentralized control algorithm with local feedback for semi-active mitigation of free vibrations in frame structures. The algorithm aims at transferring the vibration energy of low-order, lightly-damped structural modes into high-frequency modes of vibration, where it is quickly damped by natural mechanisms of material damping. Such an approach to mitigation of vibrations, known as the prestress-accumulation release (PAR) strategy, has been earlier applied only in global control schemes to the fundamental vibration mode of a cantilever beam. In contrast, the decentralization and local feedback allows the approach proposed here to be applied to more complex frame structures and vibration patterns, where the global control ceases to be intuitively obvious. The actuators (truss-frame nodes with controllable ability to transmit moments) are essentially unblockable hinges that become unblocked only for very short time periods in order to trigger local modal transfer of energy. The paper proposes a computationally simple model of the controllable nodes, specifies the control performance measure, yields basic characteristics of the optimum control, proposes the control algorithm and then tests it in numerical and experimental examples.

Applications of tuned mass dampers to improve performance of large space mirrors

NASA Astrophysics Data System (ADS)

Yingling, Adam J.; Agrawal, Brij N.

2014-01-01

In order for future imaging spacecraft to meet higher resolution imaging capability, it will be necessary to build large space telescopes with primary mirror diameters that range from 10 m to 20 m and do so with nanometer surface accuracy. Due to launch vehicle mass and volume constraints, these mirrors have to be deployable and lightweight, such as segmented mirrors using active optics to correct mirror surfaces with closed loop control. As a part of this work, system identification tests revealed that dynamic disturbances inherent in a laboratory environment are significant enough to degrade the optical performance of the telescope. Research was performed at the Naval Postgraduate School to identify the vibration modes most affecting the optical performance and evaluate different techniques to increase damping of those modes. Based on this work, tuned mass dampers (TMDs) were selected because of their simplicity in implementation and effectiveness in targeting specific modes. The selected damping mechanism was an eddy current damper where the damping and frequency of the damper could be easily changed. System identification of segments was performed to derive TMD specifications. Several configurations of the damper were evaluated, including the number and placement of TMDs, damping constant, and targeted structural modes. The final configuration consisted of two dampers located at the edge of each segment and resulted in 80% reduction in vibrations. The WFE for the system without dampers was 1.5 waves, with one TMD the WFE was 0.9 waves, and with two TMDs the WFE was 0.25 waves. This paper provides details of some of the work done in this area and includes theoretical predictions for optimum damping which were experimentally verified on a large aperture segmented system.

Similarity-transformed equation-of-motion vibrational coupled-cluster theory.

PubMed

Faucheaux, Jacob A; Nooijen, Marcel; Hirata, So

2018-02-07

A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. The first transformation uses an exponential excitation operator, defining the equation-of-motion vibrational coupled-cluster (EOM-XVCC) method, and the second uses an exponential excitation-deexcitation operator. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. We furthermore elucidate the similarities and differences between electronic and vibrational STEOM methods and between STEOM-XVCC and vibrational many-body Green's function theory based on the Dyson equation, which is also an anharmonic one-mode theory. The latter comparison inspires three approximate STEOM-XVCC methods utilizing the common approximations made in the Dyson equation: the diagonal approximation, a perturbative expansion of the Dyson self-energy, and the frequency-independent approximation. The STEOM-XVCC method including up to the simultaneous four-mode excitation operator in a quartic force field and its three approximate variants are formulated and implemented in computer codes with the aid of computer algebra, and they are applied to small test cases with varied degrees of anharmonicity.

Similarity-transformed equation-of-motion vibrational coupled-cluster theory

NASA Astrophysics Data System (ADS)

Faucheaux, Jacob A.; Nooijen, Marcel; Hirata, So

2018-02-01

A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. The first transformation uses an exponential excitation operator, defining the equation-of-motion vibrational coupled-cluster (EOM-XVCC) method, and the second uses an exponential excitation-deexcitation operator. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. We furthermore elucidate the similarities and differences between electronic and vibrational STEOM methods and between STEOM-XVCC and vibrational many-body Green's function theory based on the Dyson equation, which is also an anharmonic one-mode theory. The latter comparison inspires three approximate STEOM-XVCC methods utilizing the common approximations made in the Dyson equation: the diagonal approximation, a perturbative expansion of the Dyson self-energy, and the frequency-independent approximation. The STEOM-XVCC method including up to the simultaneous four-mode excitation operator in a quartic force field and its three approximate variants are formulated and implemented in computer codes with the aid of computer algebra, and they are applied to small test cases with varied degrees of anharmonicity.

Mid-IR Plasmonics, Cavity Coupled Excitations, and IR Spectra of Individual Airborne Particulate Matter

NASA Astrophysics Data System (ADS)

Luthra, Antriksh

With the advances in plasmonics, new fields have evolved involving the mixing of light with various states like Surface Plasmons (SPs), Surface Phonons (SPh), molecular emitters or resonators, and wavelength scale cavities. This work concentrates on the interaction of infrared (IR) light with SPs, cavity modes, and molecular vibrations. In the first chapter, the field of Plasmonics is introduced from a classical and a quantum mechanical perspective and a comparison of both is presented. In Chapter 2, the interaction of cavity modes with vibrations is discussed. Briefly, when IR light is illuminated upon an etalon, its fringes disperse as function of angle. If there is a dielectric in a cavity having a vibrational transition in the fringe region, it leads to a strong interaction that gives rise to a Rabi splitting. Data was obtained from collaborators at the U.S. Naval Research Laboratory (NRL) and a derivation for the dispersion of etalon cavity modes was carried out to model the peak positions of the fringes. In Chapter 3, the excitation of Surface Plasmons Polaritons (SPPs) on metal bi-gratings is discussed. The resonance condition occurs when the momentum of the IR light parallel to the surface plus the grating vector match the momentum of the SPP. Experiments were performed in the GammaX space (ky=0) and the resonance peak positions were modeled with SPP momentum matching equations. In Chapter 4, the application of plasmonics in the mid-IR frequency range that overlaps with the frequencies of molecular vibrations is explored. The plasmonic mesh has interesting optical properties, it focuses more light in the holes and that leads to an enhancement of the IR spectra of a particle trapped in the mesh hole. In this work, plasmonic mesh is used to study airborne particles that are usually difficult to study using FTIR spectroscopy due to strong Mie scattering effect. Respiring dust particles of 4 microns size has significant negative health consequences. Different environments pose different health hazards. Chemical insights of such dust collected from four very different environments: lab air, home air filter, the 11 September 2001 WTC event and the International Space Station is reported. These particles were collected by pumping air through plasmonic metal films with a 12.6 mum square lattice of 5 mum square holes, enabling us to record "scatter-free" IR absorption spectra of individual particles whose peaks reveal their IR active components. In Chapter 5, statistical methods such as single value decomposition (SVD) and support vector machine (SVM) informed with a Mie-Bruggeman model is presented, analyzing the spectral data from different dust environments.

Origin of the 900 cm{sup −1} broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Hoozen, Brian L.; Petersen, Poul B.

2015-03-14

Medium and strong hydrogen bonds are common in biological systems. Here, they provide structural support and can act as proton transfer relays to drive electron and/or energy transfer. Infrared spectroscopy is a sensitive probe of molecular structure and hydrogen bond strength but strongly hydrogen-bonded structures often exhibit very broad and complex vibrational bands. As an example, strong hydrogen bonds between carboxylic acids and nitrogen-containing aromatic bases commonly display a 900 cm{sup −1} broad feature with a remarkable double-hump structure. Although previous studies have assigned this feature to the OH, the exact origin of the shape and width of this unusualmore » feature is not well understood. In this study, we present ab initio calculations of the contributions of the OH stretch and bend vibrational modes to the vibrational spectrum of strongly hydrogen-bonded heterodimers of carboxylic acids and nitrogen-containing aromatic bases, taking the 7-azaindole—acetic acid and pyridine—acetic acid dimers as examples. Our calculations take into account coupling between the OH stretch and bend modes as well as how both of these modes are affected by lower frequency dimer stretch modes, which modulate the distance between the monomers. Our calculations reproduce the broadness and the double-hump structure of the OH vibrational feature. Where the spectral broadness is primarily caused by the dimer stretch modes strongly modulating the frequency of the OH stretch mode, the double-hump structure results from a Fermi resonance between the out of the plane OH bend and the OH stretch modes.« less

Effects of Imidazole Deprotonation on Vibrational Spectra of High-Spin Iron(II) Porphyrinates

PubMed Central

Hu, Chuanjiang; Peng, Qian; Silvernail, Nathan J.; Barabanschikov, Alexander; Zhao, Jiyong; Alp, E. Ercan; Sturhahn, Wolfgang; Sage, J. Timothy; Scheidt, W. Robert

2013-01-01

The effects of the deprotonation of coordinated imidazole on the dynamics of five-coordinate high-spin iron(II) porphyrinates have been investigated using nuclear resonance vibrational spectroscopy. Two complexes have been studied in detail with both powder and oriented single-crystal measurements. Changes in the vibrational spectra are clearly related to structural differences in the molecular structures that occur when imidazole is deprotonated. Most modes involving the simultaneous motion of iron and imidazolate are unresolved but the one mode that is resolved is found at higher frequency in the imidazolates. These out-of-plane results are in accord with earlier resonance Raman studies of heme proteins. We also show the imidazole vs. imidazolate differences in the in-plane vibrations that are not accessible to resonance Raman studies. The in-plane vibrations are at lower frequency in the imidazolate derivatives; the doming mode shifts are inconclusive. The stiffness, an experimentally determined force constant that averages the vibrational details to quantify the nearest-neighbor interactions, confirms that deprotonation inverts the relative strengths of axial and equatorial coordination. PMID:23470205

Performance enhancing water skipping: successive free surface impacts of elastic spheres

NASA Astrophysics Data System (ADS)

Hurd, Randy; Truscott, Tadd; Belden, Jesse

2014-11-01

From naval gunners skipping cannonballs to children skipping stones, physicists have long been enamored with the repeated ricochet of objects on the water surface. Elastic spheres, such as the toy Waboba ball, make water skipping more accessible to the masses by expanding the range of impact parameters over which objects can be skipped. For example, it is not difficult to achieve more than twenty skips with such spheres, where skipping a stone twenty times is very difficult. In this talk we discuss the dynamics of water skipping elastic spheres over several successive skips. High-speed video captured using a unique experimental setup reveals how dynamics change with each skip as a result of lost kinetic energy. We place these observations in the context of previous work on single oblique impacts to identify material vibration modes that are excited during ricochet. The material modes excited with each successive impact are seen to decay from high-energy modes to low energy modes until water entry finally occurs. A model for estimating skipping outcome from initial conditions is proposed.

Studying the influence of surface effects on vibration behavior of size-dependent cracked FG Timoshenko nanobeam considering nonlocal elasticity and elastic foundation

NASA Astrophysics Data System (ADS)

Ghadiri, Majid; Soltanpour, Mahdi; Yazdi, Ali; Safi, Mohsen

2016-05-01

Free transverse vibration of a size-dependent cracked functionally graded (FG) Timoshenko nanobeam resting on a polymer elastic foundation is investigated in the present study. Also, all of the surface effects: surface density, surface elasticity and residual surface tension are studied. Moreover, satisfying the balance condition between the nanobeam and its surfaces was discussed. According to the power-law distribution, it is supposed that the material properties of the FG nanobeam are varying continuously across the thickness. Considering the small-scale effect, the Eringen's nonlocal theory is used; accounting the effect of polymer elastic foundation, the Winkler model is proposed. For this purpose, the equations of motion of the FG Timoshenko nanobeam and boundary conditions are obtained using Hamilton's principle. To find the analytical solutions for equations of motion of the FG nanobeam, the separation of variables method is employed. Two cases of boundary conditions, i.e., simply supported-simply supported (SS) and clamped-clamped (CC) are investigated in the present work. Numerical results are demonstrating a good agreement between the results of the present study and some available cases in the literature. The emphasis of the present study is on investigating the effect of various parameters such as crack severity, crack position, gradient index, mode number, nonlocal parameter, elastic foundation parameter and nanobeam length. It is clearly revealed that the vibrational behavior of a FG nanobeam is depending significantly on these effects. Also, these numerical results can be serving as benchmarks for future studies of FG nanobeams.

Spatio-temporal analysis of irregular vocal fold oscillations: Biphonation due to desynchronization of spatial modes

NASA Astrophysics Data System (ADS)

Neubauer, Jürgen; Mergell, Patrick; Eysholdt, Ulrich; Herzel, Hanspeter

2001-12-01

This report is on direct observation and modal analysis of irregular spatio-temporal vibration patterns of vocal fold pathologies in vivo. The observed oscillation patterns are described quantitatively with multiline kymograms, spectral analysis, and spatio-temporal plots. The complex spatio-temporal vibration patterns are decomposed by empirical orthogonal functions into independent vibratory modes. It is shown quantitatively that biphonation can be induced either by left-right asymmetry or by desynchronized anterior-posterior vibratory modes, and the term ``AP (anterior-posterior) biphonation'' is introduced. The presented phonation examples show that for normal phonation the first two modes sufficiently explain the glottal dynamics. The spatio-temporal oscillation pattern associated with biphonation due to left-right asymmetry can be explained by the first three modes. Higher-order modes are required to describe the pattern for biphonation induced by anterior-posterior vibrations. Spatial irregularity is quantified by an entropy measure, which is significantly higher for irregular phonation than for normal phonation. Two asymmetry measures are introduced: the left-right asymmetry and the anterior-posterior asymmetry, as the ratios of the fundamental frequencies of left and right vocal fold and of anterior-posterior modes, respectively. These quantities clearly differentiate between left-right biphonation and anterior-posterior biphonation. This paper proposes methods to analyze quantitatively irregular vocal fold contour patterns in vivo and complements previous findings of desynchronization of vibration modes in computer modes and in in vitro experiments.

Physics and Chemistry on Well-Defined Semiconductor and Oxide Surfaces

NASA Astrophysics Data System (ADS)

Chen, Peijun

High resolution electron energy loss spectroscopy (HREELS) and other surface spectroscopic techniques have been employed to investigate the following two classes of surface/interface phenomena on well-defined semiconductor and oxide surfaces: (i) the fundamental physical and chemical processes involved in gas-solid interaction on silicon single crystal surfaces, and (ii) the physical and chemical properties of metal-oxide interfaces. The particular systems reported in this dissertation are: NH_3, PH_3 and B_ {10}H_{14} on Si(111)-(7 x 7); NH_3 on Si(100) -(2 x 1); atomic H on Si(111)-(7 x 7) and boron-modified Si(111); Al on Al_2O_3 and Sn on SiO_2.. On silicon surfaces, the surface dangling bonds function as the primary adsorption sites where surface chemical processes take place. The unambiguous identification of surface species by vibrational spectroscopy allows the elementary steps involved in these surface chemical processes to be followed on a molecular level. For adsorbate molecules such as NH_3 and PH_3, the nature of the initial low temperature (100 -300 K) adsorption is found to be dissociative, while that for B_{10}H_ {14} is non-dissociative. This has been deduced based upon the presence (or absence) of specific characteristic vibrational mode(s) on surface. By following the evolution of surface species as a function of temperature, the elementary steps leading to silicon nitride thin film growth and doping of silicon are elucidated. In the case of NH_3 on Si(111)-(7 x 7) and Si(100)-(2 x 1), a detailed understanding on the role of substrate surface structure in controlling the surface reactivity has been gained on the basis of a Si adatom backbond-strain relief mechanism on the Si(111) -(7 x 7). The electronic modification to Si(111) surface by subsurface boron doping has been shown to quench its surface chemistry, even for the most aggressive atomic H. This discovery is potentially meaningful to the technology of gas-phase silicon etching. The electron energy loss studies on the excitation of surface plasmon in heavily B-doped Si(111) and the investigation of surface optical phonon modes in aluminum oxide thin films provide insights into the sensitive dependence of the physical properties of a solid upon its chemical modification. Successful interpretations of these elementary excitation features are built upon the understanding of the fundamental physics of low-energy electron-solid interaction. Finally, the temperature behavior of the interfacial properties of Sn/SiO_2 are explored.

Vibration Analysis of the Space Shuttle External Tank Cable Tray Flight Data With and Without PAL Ramp

NASA Technical Reports Server (NTRS)

Walker, Bruce E.; Panda, Jayanta; Sutliff, Daniel L.

2008-01-01

External Tank Cable Tray vibration data for three successive Space Shuttle flights were analyzed to assess response to buffet and the effect of removal of the Protuberance Air Loads (PAL) ramp. Waveform integration, spectral analysis, cross-correlation analysis and wavelet analysis were employed to estimate vibration modes and temporal development of vibration motion from a sparse array of accelerometers and an on-board system that acquired 16 channels of data for approximately the first 2 min of each flight. The flight data indicated that PAL ramp removal had minimal effect on the fluctuating loads on the cable tray. The measured vibration frequencies and modes agreed well with predicted structural response.

Vibration Analysis of the Space Shuttle External Tank Cable Tray Flight Data with and without PAL Ramp

NASA Technical Reports Server (NTRS)

Walker, B. E.; Panda, B. E.; Sutliff, D. L.

2008-01-01

External Tank Cable Tray vibration data for three successive Space Shuttle flights were analyzed to assess response to buffet and the effect of removal of the Protuberance Air Loads (PAL) ramp. Waveform integration, spectral analysis, cross-correlation analysis and wavelet analysis were employed to estimate vibration modes and temporal development of vibration motion from a sparse array of accelerometers and an on-board system that acquired 16 channels of data for approximately the first two minutes of each flight. The flight data indicated that PAL ramp removal had minimal effect on the fluctuating loads on the cable tray. The measured vibration frequencies and modes agreed well with predicted structural response.

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, Michael C.; Weber, J. Mathias, E-mail: weberjm@jila.colorado.edu; Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215

2015-06-21

We report infrared spectra of nitromethane anion, CH{sub 3}NO{sub 2}{sup −}, in the region 700–2150 cm{sup −1}, obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

A finite element analysis of the vibrational behaviour of the intra-operatively manufactured prosthesis-femur system.

PubMed

Pastrav, L C; Devos, J; Van der Perre, G; Jaecques, S V N

2009-05-01

In total hip replacement (THR) a good initial stability of the prosthetic stem in the femur, which corresponds to a good overall initial contact, will help assure a good long-term result. During the insertion the implant stability increases and, as a consequence, the resonance frequencies increase, allowing the assessment of the implant fixation by vibration analysis. The influence of changing contact conditions on the resonance frequencies was however not yet quantitatively understood and therefore a finite element analysis (FEA) was set up. Modal analyses on the hip stem-femur system were performed in various contact situations. By modelling the contact changes by means of the contact tolerance options in the finite element software, contact could be varied over the entire hip stem surface or only in specific zones (proximal, central, distal) while keeping other system parameters constant. The results are in agreement with previous observations: contact increase causes positive resonance frequency shifts and the dynamic behaviour is most influenced by contact changes in the proximal zone. Although the finite element analysis did not establish a monotonous relationship between the vibrational mode number and the magnitude of the resonance frequency shift, in general the higher modes are more sensitive to the contact change.

Theoretical spectroscopic characterization at low temperatures of detectable sulfur-organic compounds: Ethyl mercaptan and dimethyl sulfide

NASA Astrophysics Data System (ADS)

Senent, M. L.; Puzzarini, C.; Domínguez-Gómez, R.; Carvajal, M.; Hochlaf, M.

2014-03-01

Highly correlated ab initio methods are used for the spectroscopic characterization of ethyl mercaptan (CH3CH232SH, ETSH) and dimethyl sulfide (CH332SCH3, DMS), considering them on the vibrational ground and excited torsional states. Since both molecules show non-rigid properties, torsional energy barriers and splittings are provided. Equilibrium geometries and the corresponding rotational constants are calculated by means of a composite scheme based on CCSD(T) calculations that accounts for the extrapolation to the complete basis set limit and core-correlation effects. The ground and excited states rotational constants are then determined using vibrational corrections obtained from CCSD/cc-pVTZ force-field calculations, which are also employed to determine anharmonic frequencies for all vibrational modes. CCSD(T) and CCSD force fields are employed to predict quartic and sextic centrifugal-distortion constants, respectively. Equilibrium rotational constants are also calculated using CCSD(T)-F12. The full-dimensional anharmonic analysis does not predict displacements of the lowest torsional excited states due to Fermi resonances with the remaining vibrational modes. Thus, very accurate torsional transitions are calculated by solving variationally two-dimensional Hamiltonians depending on the CH3 and SH torsional coordinates of ethyl mercaptan or on the two methyl groups torsions of dimethyl-sulfide. For this purpose, vibrationally corrected potential energy surfaces are computed at the CCSD(T)/aug-cc-pVTZ level of theory. For ethyl mercaptan, calculations show large differences between the gauche (g) and trans (t) conformer spectral features. Interactions between rotating groups are responsible for the displacements of the g-bands with respect to the t-bands that cannot therefore be described with one-dimensional models. For DMS, the CCSD(T) potential energy surface has been semi-empirically adjusted to reproduce experimental data. New assignments are suggested for the methyl torsion bands of ETSH and a reassignment is proposed for the infrared bands of DMS (0 3 → 0 4 and 1 0 → 1 1). Our accurate spectroscopic data should be useful for the analysis of the microwave and far infrared spectra of ETSH and DMS recorded, at low temperatures, either in laboratory or in the interstellar medium.

Chemical Dynamics at Surfaces of Metal Nanomaterials

DTIC Science & Technology

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

Study on spherical stator for multidegree-of-freedom ultrasonic motor

NASA Astrophysics Data System (ADS)

Nakajima, Shuta; Kajiwara, Hidekazu; Aoyagi, Manabu; Tamura, Hideki; Takano, Takehiro

2016-07-01

A multidegree-of-freedom ultrasonic motor (MDOF-USM) has excellent features such as high torque at a low speed and a self-holding force, compared with other types of MDOF motor. Therefore, the MDOF-USM has been considered for applications in robot joints, multidimensional systems, and spacecraft. In previous research, the MDOF-USM consisting of a spherical rotor and a stator vibrator of various shapes has been mainly studied. In contrast, the MDOF-USM consisting of a spherical stator and a rotor of various shapes is proposed in this paper. The excitation methods for vibration modes and mode rotation using piezoelectric plates and multilayered piezoelectric actuators were examined. Furthermore, a stator support method that does not significantly affect the vibration of the sphere was devised. From the results of experiments using the fabricated prototype stator, the generation of vibration mode and mode rotation were confirmed. Therefore, the possibility of the realization of the MDOF-USM using a spherical stator was indicated.

Effects of coupling between the vibrational modes on CARS signal

NASA Astrophysics Data System (ADS)

Patel, Vishesha; Malinovskaya, Svetlana

2007-06-01

CARS is well suited spectroscopy method for imaging specific molecules, e.g., proteins and live cells, diagnosis of cancerous cells, imaging dueterated compounds, etc. CARS imaging techniques avoid problems associated with photo bleaching and photo induced toxicity. The CARS signal is accompanied by a strong non resonant background which may overshadow the weak signal of interest. Two methods, using femtosecond chriped laser pulses and providing the Rabi oscillation and the adiabatic passage type of control [1], allow one to achieve sensitivity with high resolution and are known to efficiently suppress background. It has been previously shown that coupling between vibrational modes affects the sensitivity of the Raman signal and selective excitation of vibrational modes [2]. In this paper we will discuss simulation results on vibrational coupling between modes and its impact into control mechanisms of the CARS signal. [1] S.A.Malinovskaya, Physical.Rev.A 73, 033416(2006) [2] S.A. Malinovskaya,P.H. Bucksbaum, and P.R. Berman, J. Chem. Phys. 121, 3434 (2004).

A nonlinear multi-mode wideband piezoelectric vibration-based energy harvester using compliant orthoplanar spring

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhote, Sharvari, E-mail: sharvari.dhote@mail.utoronto.ca; Zu, Jean; Zhu, Yang

2015-04-20

In this paper, a nonlinear wideband multi-mode piezoelectric vibration-based energy harvester (PVEH) is proposed based on a compliant orthoplanar spring (COPS), which has an advantage of providing multiple vibration modes at relatively low frequencies. The PVEH is made of a tri-leg COPS flexible structure, where three fixed-guided beams are capable of generating strong nonlinear oscillations under certain base excitation. A prototype harvester was fabricated and investigated through both finite-element analysis and experiments. The frequency response shows multiple resonance which corresponds to a hardening type of nonlinear resonance. By adding masses at different locations on the COPS structure, the first threemore » vibration modes are brought close to each other, where the three hardening nonlinear resonances provide a wide bandwidth for the PVEH. The proposed PVEH has enhanced performance of the energy harvester in terms of a wide frequency bandwidth and a high-voltage output under base excitations.« less

a Study of Vibrational Mode Coupling in 2-FLUOROETHANOL and 1,2-DIFLUOROETHANE Using High-Resolution Infrared Spectroscopy.

NASA Astrophysics Data System (ADS)

Mork, Steven Wayne

High resolution infrared spectroscopy was used to examine intramolecular vibrational interactions in 2 -fluoroethanol (2FE) and 1,2-difluoroethane (DFE). A high resolution infrared spectrophotometer capable of better than 10 MHz spectral resolution was designed and constructed. The excitation source consists of three lasers: an argon-ion pumped dye laser which pumps a color -center laser. The infrared beam from the color-center laser is used to excite sample molecules which are rotationally and vibrationally cooled in a supersonic molecular beam. Rovibrational excitation of the sample molecules is detected by monitoring the kinetic energy of the molecular beam with a bolometer. The high resolution infrared spectrum of 2FE was collected and analyzed over the 2977-2990 cm^ {-1}^ectral region. This region contains the asymmetric CH stretch on the fluorinated carbon. The spectrum revealed extensive perturbations in the rotational fine structure. Analysis of these perturbations has provided a quantitative measure of selective vibrational mode coupling between the C-H stretch and its many neighboring dark vibrational modes. Interestingly, excitation of the C-H stretch is known to induce a photoisomerization reaction between 2FE's Gg^' and Tt conformers. Implications of the role of mode coupling in the reaction mechanism are also addressed. Similarly, the high resolution infrared spectrum of DFE was collected and analyzed over the 2978-2996 cm ^{-1}^ectral region. This region contains the symmetric combination of asymmetric C-H stretches in DFE. Perturbations in the rotational fine structure indicate vibrational mode coupling to a single dark vibrational state. The dark state is split by approximately 19 cm^{-1} due to tunneling between two identical gauche conformers. The coupling mechanism is largely anharmonic with a minor component of B/C-plane Coriolis coupling. Effects of centrifugal distortion along the molecular A-axis are also observed. The coupled vibrational mode has been identified as containing C-C torsion, CCF bend and CH_2 rock. As in 2FE, DFE undergoes an isomerization reaction upon excitation of the C-H stretch. Coupling between the C-H stretch and C-C torsion is addressed with respect to the reaction mechanism.

Design and development of broadband piezoelectric vibration energy harvester based on compliant orthoplanar spring

NASA Astrophysics Data System (ADS)

Dhote, Sharvari

With advancement in technology, power requirements are reduced drastically for sensor nodes. The piezoelectric vibration energy harvesters generate sufficient power to low-powered sensor nodes. The main requirement of energy harvester is to provide a broad bandwidth. A conventional linear harvester does not satisfy this requirement. Therefore, the research focus is shifted to exploiting nonlinearity to widen the bandwidth of the harvester. Although nonlinear techniques are promising for broadening a bandwidth, reverse sweep shows reduced response as compared to the forward sweep. To overcome this issue, this thesis presents the design and development of a broadband piezoelectric vibration energy harvester based on a nonlinear multi-frequency compliant orthoplanar spring. This thesis is divided into three parts. The first part presents the design and experimental study of a tri-leg compliant orthoplanar spring for a broadband energy harvesting. The harvester performance is enhanced through the use of lightweight masses, which bring nonlinear vibration modes closer. The performance of the harvester is analyzed through development of a mathematical model based on the Duffing oscillator. The experimental and numerical results are in good agreement. The parametric study shows that an optimum performance is achieved by further reducing a gap in between the vibration modes using different weight masses. In the second part of the research, multiple (bi, quad and pent) leg compliant orthoplanar springs are designed to understand their role in expanding the bandwidth and reducing gap between vibration modes. The designed harvesters are compared by calculating the figure of merits. The quad-leg design provides a better performance in terms of power density and bandwidth among all the designs. The reverse sweep response is comparable to the forward sweep in terms of bandwidth. In the final part, a magnetic force is applied to the tri-leg harvester, which enhanced the voltage output and bandwidth. In addition, vibration modes have been brought even closer by reducing the gap between the modes. Overall, the proposed harvester performance is significantly improved using multiple legs attached with piezoelectric plates and masses, bringing the modes closer in the forward and reverse sweeps, making it advantageous to harvest energy from wideband environmental vibrations.

IR and SFG vibrational spectroscopy of the water bend in the bulk liquid and at the liquid-vapor interface, respectively.

PubMed

Ni, Yicun; Skinner, J L

2015-07-07

Vibrational spectroscopy of the water bending mode has been investigated experimentally to study the structure of water in condensed phases. In the present work, we calculate the theoretical infrared (IR) and sum-frequency generation (SFG) spectra of the HOH bend in liquid water and at the water liquid/vapor interface using a mixed quantum/classical approach. Classical molecular dynamics simulation is performed by using a recently developed water model that explicitly includes three-body interactions and yields a better description of the water surface. Ab-initio-based transition frequency, dipole, polarizability, and intermolecular coupling maps are developed for the spectral calculations. The calculated IR and SFG spectra show good agreement with the experimental measurements. In the theoretical imaginary part of the SFG susceptibility for the water liquid/vapor interface, we find two features: a negative band centered at 1615 cm(-1) and a positive band centered at 1670 cm(-1). We analyze this spectrum in terms of the contributions from molecules in different hydrogen-bond classes to the SFG spectral density and also compare to SFG results for the OH stretch. SFG of the water bending mode provides a complementary picture of the heterogeneous hydrogen-bond configurations at the water surface.

IR and SFG vibrational spectroscopy of the water bend in the bulk liquid and at the liquid-vapor interface, respectively

NASA Astrophysics Data System (ADS)

Ni, Yicun; Skinner, J. L.

2015-07-01

Vibrational spectroscopy of the water bending mode has been investigated experimentally to study the structure of water in condensed phases. In the present work, we calculate the theoretical infrared (IR) and sum-frequency generation (SFG) spectra of the HOH bend in liquid water and at the water liquid/vapor interface using a mixed quantum/classical approach. Classical molecular dynamics simulation is performed by using a recently developed water model that explicitly includes three-body interactions and yields a better description of the water surface. Ab-initio-based transition frequency, dipole, polarizability, and intermolecular coupling maps are developed for the spectral calculations. The calculated IR and SFG spectra show good agreement with the experimental measurements. In the theoretical imaginary part of the SFG susceptibility for the water liquid/vapor interface, we find two features: a negative band centered at 1615 cm-1 and a positive band centered at 1670 cm-1. We analyze this spectrum in terms of the contributions from molecules in different hydrogen-bond classes to the SFG spectral density and also compare to SFG results for the OH stretch. SFG of the water bending mode provides a complementary picture of the heterogeneous hydrogen-bond configurations at the water surface.

IR and SFG vibrational spectroscopy of the water bend in the bulk liquid and at the liquid-vapor interface, respectively

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ni, Yicun; Skinner, J. L.

Vibrational spectroscopy of the water bending mode has been investigated experimentally to study the structure of water in condensed phases. In the present work, we calculate the theoretical infrared (IR) and sum-frequency generation (SFG) spectra of the HOH bend in liquid water and at the water liquid/vapor interface using a mixed quantum/classical approach. Classical molecular dynamics simulation is performed by using a recently developed water model that explicitly includes three-body interactions and yields a better description of the water surface. Ab-initio-based transition frequency, dipole, polarizability, and intermolecular coupling maps are developed for the spectral calculations. The calculated IR and SFGmore » spectra show good agreement with the experimental measurements. In the theoretical imaginary part of the SFG susceptibility for the water liquid/vapor interface, we find two features: a negative band centered at 1615 cm{sup −1} and a positive band centered at 1670 cm{sup −1}. We analyze this spectrum in terms of the contributions from molecules in different hydrogen-bond classes to the SFG spectral density and also compare to SFG results for the OH stretch. SFG of the water bending mode provides a complementary picture of the heterogeneous hydrogen-bond configurations at the water surface.« less

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum.

PubMed

Vendrell, Oriol; Brill, Michael; Gatti, Fabien; Lauvergnat, David; Meyer, Hans-Dieter

2009-06-21

Quantum dynamical calculations are reported for the zero point energy, several low-lying vibrational states, and the infrared spectrum of the H(5)O(2)(+) cation. The calculations are performed by the multiconfiguration time-dependent Hartree (MCTDH) method. A new vector parametrization based on a mixed Jacobi-valence description of the system is presented. With this parametrization the potential energy surface coupling is reduced with respect to a full Jacobi description, providing a better convergence of the n-mode representation of the potential. However, new coupling terms appear in the kinetic energy operator. These terms are derived and discussed. A mode-combination scheme based on six combined coordinates is used, and the representation of the 15-dimensional potential in terms of a six-combined mode cluster expansion including up to some 7-dimensional grids is discussed. A statistical analysis of the accuracy of the n-mode representation of the potential at all orders is performed. Benchmark, fully converged results are reported for the zero point energy, which lie within the statistical uncertainty of the reference diffusion Monte Carlo result for this system. Some low-lying vibrationally excited eigenstates are computed by block improved relaxation, illustrating the applicability of the approach to large systems. Benchmark calculations of the linear infrared spectrum are provided, and convergence with increasing size of the time-dependent basis and as a function of the order of the n-mode representation is studied. The calculations presented here make use of recent developments in the parallel version of the MCTDH code, which are briefly discussed. We also show that the infrared spectrum can be computed, to a very good approximation, within D(2d) symmetry, instead of the G(16) symmetry used before, in which the complete rotation of one water molecule with respect to the other is allowed, thus simplifying the dynamical problem.

Hydrogen bond spectroscopy in the near infrared: Out-of-plane torsion and antigeared bend combination bands in (HF)2

NASA Astrophysics Data System (ADS)

Anderson, David T.; Davis, Scott; Nesbitt, David J.

1996-09-01

High-resolution near infrared spectra of the two ``high'' frequency intermolecular modes of (HF)2 have been characterized in HF-stretch excited states using a slit jet spectrometer. In the spectral region between 4280 and 4480 cm-1, four vibration-rotation-tunneling (VRT) bands are observed and assigned to tunneling pairs of the out-of-plane torsion (ν6) and antigeared bend (ν3) intermolecular modes, in combination with the hydrogen bond donor (ν2) and acceptor (ν1) high-frequency intramolecular HF stretches, respectively. Analysis of the jet-cooled, rotationally resolved spectra provide intermolecular frequencies, rotational constants, tunneling splittings, and predissociation rates for the ν3/ν6 intermolecular excited states. The relatively small changes in the hydrogen bond interconversion tunneling splitting with either ν3 or ν6 excitation indicate that neither intermolecular mode is strongly coupled to the tunneling coordinate. The high-resolution VRT linewidths reveal mode specific predissociation broadening sensitive predominantly to intramolecular excitation, but with significant additional effects due to low-frequency intermolecular excitation as well. The intermolecular vibrational frequencies in the combination states display a systematic dependence on intramolecular redshift that allows all four intermolecular fundamental frequencies to be extrapolated from the near-ir data. Agreement between full 6-D quantum calculations and experiment for the out-of-plane torsion (ν6) vibration is remarkably good (0.5%). However, significant discrepancies (≳10%) between theory and experiment are obtained for the antigeared bend (ν3), indicating the need for further refinement of the HF dimer potential surface. Finally, the observation of all four intermolecular modes allows zero-point contributions to the binding energy to be reliably estimated. The revised value for the binding energy, De=1580(35) cm-1, is slightly higher than semiempirical estimates but now in excellent agreement with recent high level ab initio calculations.

Raman Scattering Study of Lattice Vibrations in the Type-II Superlattice InAs /InAs1 -xSbx

NASA Astrophysics Data System (ADS)

Liu, Henan; Zhang, Yong; Steenbergen, Elizabeth H.; Liu, Shi; Lin, Zhiyuan; Zhang, Yong-Hang; Kim, Jeomoh; Ji, Mi-Hee; Detchprohm, Theeradetch; Dupuis, Russell D.; Kim, Jin K.; Hawkins, Samuel D.; Klem, John F.

2017-09-01

The InAs /InAs1 -xSbx superlattice system distinctly differs from two well-studied superlattice systems GaAs /AlAs and InAs /GaSb in terms of electronic band alignment, common elements at the interface, and phonon spectrum overlapping of the constituents. This fact leads to the unique electronic and vibrational properties of the InAs /InAs1 -xSbx system when compared to the other two systems. In this work, we report a polarized Raman study of the vibrational properties of the InAs /InAs1 -xSbx superlattices (SLs) as well as selected InAs1 -xSbx alloys, all grown on GaSb substrates by either MBE or metalorganic chemical vapor deposition (MOCVD) from both the growth surface and cleaved edge. In the SL, from the (001) backscattering geometry, an InAs-like longitudinal optical (LO) mode is observed as the primary feature, and its intensity is found to increase with increasing Sb composition. From the (110) cleaved-edge backscattering geometry, an InAs-like transverse optical (TO) mode is observed as the main feature in two cross-polarization configurations, but an additional InAs-like "forbidden" LO mode is observed in two parallel-polarization configurations. The InAs1 -xSbx alloys lattice matched to the substrate (xSb˜0.09 ) grown by MBE are also found to exhibit the forbidden LO mode, implying the existence of some unexpected [001] modulation. However, the strained samples (xSb˜0.35 ) grown by MOCVD are found to behave like a disordered alloy. The primary conclusions are (1) the InAs-like LO or TO mode can be either a confined or quasiconfined mode in the InAs layers of the SL or extended mode of the whole structure depending on the Sb composition. (2) InAs /InAs1 -xSbx and InAs /GaSb SLs exhibit significantly different behaviors in the cleaved-edge geometry but qualitatively similar in the (001) geometry. (3) The appearance of the forbidden LO-like mode is a universal signature for SLs and bulk systems resulting from the mixing of phonon modes due to structural modulation or symmetry reduction.

Raman Scattering Study of Lattice Vibrations in the Type-II Superlattice InAs / InAs 1 - x Sb x

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Henan; Zhang, Yong; Steenbergen, Elizabeth H.

The InAs/InAs 1-xSb x superlattice system distinctly differs from two well-studied superlattice systems GaAs / AlAs and InAs/GaSb in terms of electronic band alignment, common elements at the interface, and phonon spectrum overlapping of the constituents. This fact leads to the unique electronic and vibrational properties of the InAs/InAs 1-xSb x system when compared to the other two systems. Here, we report a polarized Raman study of the vibrational properties of the InAs/InAs 1-xSb x superlattices (SLs) as well as selected InAs 1-xSb x alloys, all grown on GaSb substrates by either MBE or metalorganic chemical vapor deposition (MOCVD) frommore » both the growth surface and cleaved edge. In the SL, from the (001) backscattering geometry, an InAs-like longitudinal optical (LO) mode is observed as the primary feature, and its intensity is found to increase with increasing Sb composition. From the (110) cleaved-edge backscattering geometry, an InAs-like transverse optical (TO) mode is observed as the main feature in two cross-polarization configurations, but an additional InAs-like “forbidden” LO mode is observed in two parallel-polarization configurations. The InAs 1-xSb x alloys lattice matched to the substrate (x Sb ~ 0.09) grown by MBE are also found to exhibit the forbidden LO mode, implying the existence of some unexpected [001] modulation. However, the strained samples (x Sb ~ 0.35) grown by MOCVD are found to behave like a disordered alloy. The primary conclusions are (1) the InAs-like LO or TO mode can be either a confined or quasiconfined mode in the InAs layers of the SL or extended mode of the whole structure depending on the Sb composition. (2) InAs/InAs 1-xSb x and InAs/GaSb SLs exhibit significantly different behaviors in the cleaved-edge geometry but qualitatively similar in the (001) geometry. (3) The appearance of the forbidden LO-like mode is a universal signature for SLs and bulk systems resulting from the mixing of phonon modes due to structural modulation or symmetry reduction.« less

Method for enriching a middle isotope using vibration-vibration pumping

DOEpatents

Rich, Joseph W.; Homicz, Gregory F.; Bergman, Richard C.

1989-01-01

Method for producing isotopically enriched material by vibration-vibration excitation of gaseous molecules wherein a middle mass isotope of an isotopic mixture including lighter and heavier mass isotopes preferentially populates a higher vibrational mode and chemically reacts to provide a product in which it is enriched. The method can be used for vibration-vibration enrichment of .sup.17 O in a CO reactant mixture.

Ion aggregation in high salt solutions. III. Computational vibrational spectroscopy of HDO in aqueous salt solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Jun-Ho; Lim, Sohee; Chon, Bonghwan

The vibrational frequency, frequency fluctuation dynamics, and transition dipole moment of the O—D stretch mode of HDO molecule in aqueous solutions are strongly dependent on its local electrostatic environment and hydrogen-bond network structure. Therefore, the time-resolved vibrational spectroscopy the O—D stretch mode has been particularly used to investigate specific ion effects on water structure. Despite prolonged efforts to understand the interplay of O—D vibrational dynamics with local water hydrogen-bond network and ion aggregate structures in high salt solutions, still there exists a gap between theory and experiment due to a lack of quantitative model for accurately describing O—D stretch frequencymore » in high salt solutions. To fill this gap, we have performed numerical simulations of Raman scattering and IR absorption spectra of the O—D stretch mode of HDO in highly concentrated NaCl and KSCN solutions and compared them with experimental results. Carrying out extensive quantum chemistry calculations on not only water clusters but also ion-water clusters, we first developed a distributed vibrational solvatochromic charge model for the O—D stretch mode in aqueous salt solutions. Furthermore, the non-Condon effect on the vibrational transition dipole moment of the O—D stretch mode was fully taken into consideration with the charge response kernel that is non-local polarizability density. From the fluctuating O—D stretch mode frequencies and transition dipole vectors obtained from the molecular dynamics simulations, the O—D stretch Raman scattering and IR absorption spectra of HDO in salt solutions could be calculated. The polarization effect on the transition dipole vector of the O—D stretch mode is shown to be important and the asymmetric line shapes of the O—D stretch Raman scattering and IR absorption spectra of HDO especially in highly concentrated NaCl and KSCN solutions are in quantitative agreement with experimental results. We anticipate that this computational approach will be of critical use in interpreting linear and nonlinear vibrational spectroscopies of HDO molecule that is considered as an excellent local probe for monitoring local electrostatic and hydrogen-bonding environment in not just salt but also other confined and crowded solutions.« less

Nonlinear dynamics and control of a vibrating rectangular plate

NASA Technical Reports Server (NTRS)

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.

Analytical and experimental vibration studies of a 1/8-scale shuttle orbiter

NASA Technical Reports Server (NTRS)

Pinson, L. D.

1975-01-01

Natural frequencies and mode shapes for four symmetric vibration modes and four antisymmetric modes are compared with predictions based on NASTRAN finite-element analyses. Initial predictions gave poor agreement with test data; an extensive investigation revealed that the major factors influencing agreement were out-of-plane imperfections in fuselage panels and a soft fin-fuselage connection. Computations with a more refined analysis indicated satisfactory frequency predictions for all modes studied, within 11 percent of experimental values.

FE Simulation of Ultrasonic Back Extrusion

NASA Astrophysics Data System (ADS)

Rosochowska, Malgorzata; Rosochowski, Andrzej

2007-04-01

The main benefit of using ultrasonic vibrations in metal forming arises from the reduction in the mean forming force. In order to examine mechanisms responsible for this effect FE simulations of ultrasonic back extrusion using ABAQUS/Explicit were carried out. In two analysed models, vibration of frequency of 20 kHz was imposed on the punch. In the first model, the die and the punch were defined as rigid bodies and in the second, the punch was modelled as an elastic body, this being the innovative feature of the research. The punch vibrated in a longitudinal mode. Simulations were performed for amplitude of vibrations of 8.5μm and different punch velocities for both friction and frictionless conditions. Results showed that the amplitude and the mean forming force depended on the process velocity. Further, the decrease in the mean forming force might be partly explained by the reduction in the friction force due to changes in the direction and magnitude of the frictional stress over the vibration period. A lower deflection of the elastic punch under oscillatory conditions was observed, which was an indirect evidence of the reduced forming force. It was also observed that amplitude of vibrations at the working surface of the elastic punch was smaller than the applied one.

Facet-specific interaction between methanol and TiO2 probed by sum-frequency vibrational spectroscopy.

PubMed

Yang, Deheng; Li, Yadong; Liu, Xinyi; Cao, Yue; Gao, Yi; Shen, Y Ron; Liu, Wei-Tao

2018-04-24

The facet-specific interaction between molecules and crystalline catalysts, such as titanium dioxides (TiO 2 ), has attracted much attention due to possible facet-dependent reactivity. Using surface-sensitive sum-frequency vibrational spectroscopy, we have studied how methanol interacts with different common facets of crystalline TiO 2 , including rutile(110), (001), (100), and anatase(101), under ambient temperature and pressure. We found that methanol adsorbs predominantly in the molecular form on all of the four surfaces, while spontaneous dissociation into methoxy occurs preferentially when these surfaces become defective. Extraction of Fermi resonance coupling between stretch and bending modes of the methyl group in analyzing adsorbed methanol spectra allows determination of the methanol adsorption isotherm. The isotherms obtained for the four surfaces are nearly the same, yielding two adsorbed Gibbs free energies associated with two different adsorption configurations singled out by ab initio calculations. They are ( i ) ∼-20 kJ/mol for methanol with its oxygen attached to a low-coordinated surface titanium, and ( ii ) ∼-5 kJ/mol for methanol hydrogen-bonded to a surface oxygen and a neighboring methanol molecule. Despite similar adsorption energetics, the Fermi resonance coupling strength for adsorbed methanol appears to depend sensitively on the surface facet and coverage.

Polycrystallinity of Lithographically Fabricated Plasmonic Nanostructures Dominates Their Acoustic Vibrational Damping.

PubMed

Yi, Chongyue; Su, Man-Nung; Dongare, Pratiksha D; Chakraborty, Debadi; Cai, Yi-Yu; Marolf, David M; Kress, Rachael N; Ostovar, Behnaz; Tauzin, Lawrence J; Wen, Fangfang; Chang, Wei-Shun; Jones, Matthew R; Sader, John E; Halas, Naomi J; Link, Stephan

2018-06-13

The study of acoustic vibrations in nanoparticles provides unique and unparalleled insight into their mechanical properties. Electron-beam lithography of nanostructures allows precise manipulation of their acoustic vibration frequencies through control of nanoscale morphology. However, the dissipation of acoustic vibrations in this important class of nanostructures has not yet been examined. Here we report, using single-particle ultrafast transient extinction spectroscopy, the intrinsic damping dynamics in lithographically fabricated plasmonic nanostructures. We find that in stark contrast to chemically synthesized, monocrystalline nanoparticles, acoustic energy dissipation in lithographically fabricated nanostructures is solely dominated by intrinsic damping. A quality factor of Q = 11.3 ± 2.5 is observed for all 147 nanostructures, regardless of size, geometry, frequency, surface adhesion, and mode. This result indicates that the complex Young's modulus of this material is independent of frequency with its imaginary component being approximately 11 times smaller than its real part. Substrate-mediated acoustic vibration damping is strongly suppressed, despite strong binding between the glass substrate and Au nanostructures. We anticipate that these results, characterizing the optomechanical properties of lithographically fabricated metal nanostructures, will help inform their design for applications such as photoacoustic imaging agents, high-frequency resonators, and ultrafast optical switches.

Effects of vibration (G-jitters) on convection in micro-gravity

NASA Technical Reports Server (NTRS)

Wang, Francis C.

1994-01-01

To obtain high quality crystals, it is desirable to maintain a diffusion-limited transport process in a planar solidification surface between the solid and the melt during the crystal growth process. Due to the presence of buoyancy-driven convection, however, this situation is difficult to maintain on Earth. The microgravity environment of an orbiting space laboratory presents an alternative worth pursuing. With reduced gravity, convections very much suppressed in a space laboratory, making the environment more conducive for growing crystals with better quality. However, a space laboratory is not immune from any undesirable disturbances. Nonuniform and transient accelerations such as vibrations, g-jitters, and impulsive accelerations exist as a result of crew activities, space maneuvering, and the operations of on-board equipment. Measurements conducted on-board a U.S. Spacelab mission showed the existence of vibrations in the frequency range of 1 to 100 Hz. It was reported that a dominant mode of 17 Hz and harmonics of 54 Hz were observed and these were attributed to antenna operations. The vibration is not limited to any single plane but exists in all directions. Some data from the Russian MIR space station indicates the existence of vibration also at this frequency range.

Chains of benzenes with lithium-atom adsorption: Vibrations and spontaneous symmetry breaking

NASA Astrophysics Data System (ADS)

Ortiz, Yenni P.; Stegmann, Thomas; Klein, Douglas J.; Seligman, Thomas H.

2017-09-01

We study effects of different configurations of adsorbates on the vibrational modes as well as symmetries of polyacenes and poly-p-phenylenes focusing on lithium atom adsorption. We found that the spectra of the vibrational modes distinguish the different configurations. For more regular adsorption schemes the lowest states are bending and torsion modes of the skeleton, which are essentially followed by the adsorbate. On poly-p-phenylenes we found that lithium adsorption reduces and often eliminates the torsion between rings thus increasing symmetry. There is spontaneous symmetry breaking in poly-p-phenylenes due to double adsorption of lithium atoms on alternating rings.

MODE IDENTIFICATION OF AN ARCH DAM BY A DYNAMIC AIR-GUN TEST.

USGS Publications Warehouse

Liu, Hsi-Ping; Fedock, Joseph J.; Fletcher, Jon B.

1986-01-01

Thirteen natural frequencies of a concrete arch dam (Monticello Dam near Sacramento, California) have been identified by using a dynamic testing method which employs an air gun firing in the reservoir as the excitation source. These vibrations modes are determined from the peak responses in the Fourier amplitude spectra of the free-vibration data recorded at three crest locations using three-component geophones. Comparisons of the first five natural frequencies with results obtained by forced vibration tests using rotating mass shakers show good agreement. The next eight higher-frequency modes, not previously identified, are determined from data of the present tests.

Split-mode ultrasonic transducer.

PubMed

Ostrovskii, Igor; Cremaldi, Lucien

2013-08-01

A split-mode ultrasonic transducer is investigated in both theory and experiment. This transducer is a two-dimensional structure of periodically poled domains in a ferroelectric wafer with free surfaces. The acoustic vibrations are excited by a radio frequency electric current applied along the length of the wafer, which allows the basal-plane surfaces to be free of metal coatings and thus ready for further biomedical applications. A specific physical property of this transducer consists of the multiple acousto-electric resonances, which occur due to an acoustic mode split when the acoustic half-wavelength is equal to the domain length. Possible applications include ultrasonic generation and detection at the micro-scale, intravascular sonification and visualization, ultrasound therapy of localized small areas such as the eye, biomedical applications for cell cultures, and traditional nondestructive testing including bones and tissues. A potential use of a non-metallized wafer is a therapeutic application with double action that is both ultrasound itself and an electric field over the wafer. The experimental measurements and theoretical calculations are in good agreement.

Acoustic vibrations of metal nano-objects: Time-domain investigations

NASA Astrophysics Data System (ADS)

Crut, Aurélien; Maioli, Paolo; Del Fatti, Natalia; Vallée, Fabrice

2015-01-01

Theoretical and time-domain experimental investigations of the vibrational acoustic response of nano-objects are described focusing on metallic ones. Acoustic vibrations are modeled using a macroscopic-like approach based on continuum mechanics with the proper boundary conditions, a model which yields results in excellent agreement with the experimental ones and those of atomistic calculations, down to the nanometric scale. Vibrational mode excitation and detection mechanisms and the associated mode selection in ultrafast pump-probe spectroscopy are discussed, and the measured time-dependent signals in single and ensemble of nanoparticles modeled. The launched modes, their period and their damping rate are compared to experimental results obtained on ensembles of nano-objects with different composition, morphology and environment, and with size ranging from one to hundreds of nanometers. Recent extension of time-domain spectroscopy to individual nano-objects has shed new light on the vibrational responses of isolated nanoparticles, in particular on their damping, but also raises questions on the origin of its large particle to particle dispersion.

State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State.

PubMed

Zhao, Bin; Sun, Zhigang; Guo, Hua

2015-12-23

Energy flow and sequestration at the state-to-state level are investigated for a prototypical four-atom reaction, H2 + OH → H + H2O, using a transition-state wave packet (TSWP) method. The product state distribution is found to depend strongly on the reactant vibrational excitation, indicating mode specificity at the state-to-state level. From a local-mode perspective, it is shown that the vibrational excitation of the H2O product derives from two different sources, one attributable to the energy flow along the reaction coordinate into the newly formed OH bond and the other due to the sequestration of the vibrational energy in the OH spectator moiety during the reaction. The analysis provided a unified interpretation of some seemingly contradicting experimental observations. It is further shown that the transfer of vibrational energy from the OH reactant to H2O product is gated by the transition state, accomplished coherently by multiple TSWPs with the corresponding OH vibrational excitation.

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach ismore » found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.« less