Effect of vibration duration of high ultrasound applied to bio-composite while gelatinized on its properties.

PubMed

Abral, Hairul; Putra, Genda J; Asrofi, Mohammad; Park, Ji-Won; Kim, Hyun-Joong

2018-01-01

This article reports effect of vibration duration of high ultrasound applied to bio-composite while gelatinized on its properties. The bio-composite consists of mixing of both the tapioca starch based bioplastic and oil palm empty fruit bunch (OPEFB) fibers with high volume fraction. Gelatinization of the bio-composite sample was poured into a rectangular glass mold placed then in an ultrasonic bath with 40kHz, and 250watt in different duration for 0, 15, 30, 60min respectively. The results show that vibration during gelatinization has changed the characterisation of the bio-composite. SEM photograph displayed different fracture surface of tensile sample. For vibration duration of 60min, tensile strength (TM), and tensile modulus (TM) was improved to 64.4, 277.4%, respectively, meanwhile strain was decreased to 35.1% in comparison without vibration. Fourier Transform Infrared Spectroscopy (FTIR), and XRD diffraction of the bio-composite has changed due to various vibration duration. Moisture absorption of the vibrated bio-composite was lower than that of the untreated one. Copyright © 2017 Elsevier B.V. All rights reserved.

Impact of the plasmonic near- and far-field resonance-energy shift on the enhancement of infrared vibrational signals.

PubMed

Vogt, Jochen; Huck, Christian; Neubrech, Frank; Toma, Andrea; Gerbert, David; Pucci, Annemarie

2015-09-07

We report on the impact of the differing spectral near- and far-field properties of resonantly excited gold nanoantennas on the vibrational signal enhancement in surface-enhanced infrared absorption (SEIRA). The knowledge on both spectral characteristics is of considerable importance for the optimization of plasmonic nanostructures for surface-enhanced spectroscopy techniques. From infrared micro-spectroscopic measurements, we simultaneously obtain spectral information on the plasmonic far-field response and, via SEIRA spectroscopy of a test molecule, on the near-field enhancement. The molecular test layer of 4,4'-bis(N-carbazolyl)-1,1'-biphenyl (CBP) was deposited on the surface of gold nanoantennas with different lengths and thus different far-field resonance energies. We carefully studied the Fano-type vibrational lines in a broad spectral window, in particular, how the various vibrational signals are enhanced in relation to the ratio of the far-field plasmonic resonance and the molecular vibrational frequencies. As a detailed experimental proof of former simulation studies, we show the clearly red-shifted maximum SEIRA enhancement compared to the far-field resonance.

Atomic Origins of the Self-Healing Function in Cement-Polymer Composites.

PubMed

Nguyen, Manh-Thuong; Wang, Zheming; Rod, Kenton A; Childers, M Ian; Fernandez, Carlos; Koech, Phillip K; Bennett, Wendy D; Rousseau, Roger; Glezakou, Vassiliki-Alexandra

2018-01-24

Motivated by recent advances in self-healing cement and epoxy polymer composites, we present a combined ab initio molecular dynamics and sum frequency generation (SFG) vibrational spectroscopy study of a calcium-silicate-hydrate/polymer interface. On stable, low-defect surfaces, the polymer only weakly adheres through coordination and hydrogen bonding interactions and can be easily mobilized toward defected surfaces. Conversely, on fractured surfaces, the polymer strongly anchors through ionic Ca-O bonds resulting from the deprotonation of polymer hydroxyl groups. In addition, polymer S-S groups are turned away from the cement-polymer interface, allowing for the self-healing function within the polymer. The overall elasticity and healing properties of these composites stem from a flexible hydrogen bonding network that can readily adapt to surface morphology. The theoretical vibrational signals associated with the proposed cement-polymer interfacial chemistry were confirmed experimentally by SFG vibrational spectroscopy.

Does 'hacking' surface type affect equine forelimb foot placement, movement symmetry or hoof impact deceleration during ridden walk and trot exercise?

PubMed

Barstow, A; Bailey, J; Campbell, J; Harris, C; Weller, R; Pfau, T

2018-04-17

Both pleasure and competition horses regularly exercise on surfaces such as tarmac, gravel and turf during 'hacking'. Despite this, there is limited evidence relating to the effect of these surfaces upon foot-surface interaction. To investigate forelimb foot placement, hoof vibration and movement symmetry in pleasure horses on three commonly encountered hacking surfaces. Quantitative gait study in a convenience sample. Six horses regularly partaking in hacking exercise were ridden in walk and trot on all surfaces. Horses were equipped with one hoof-mounted, accelerometer and four body-mounted inertial measurement units (IMUs) to measure foot impact and movement symmetry. High-speed (400 FPS) video footage of foot-placement was acquired (dorsal, palmar, lateral views). Foot-impact and movement symmetry were analysed with a mixed effects model and Bowker symmetry tests for foot-placement analysis. Vibration power and frequency parameters increase as perceived surface firmness increases from grass, to gravel, to tarmac (P≤0.001). Vibration power parameters were consistently greater at trot compared with walk (P≤0.001), but the same was not true for vibration frequency (P≥0.2). Greatest movement asymmetry was recorded during grass surface trotting. No significant difference in foot-placement was detected between the three surfaces. This was a field study using three commonly encountered hacking surfaces. Surface properties change easily with water content and temperature fluctuations so care must be taken when considering other similar surfaces, especially at different times of the year. Six leisure horses were used so the results may not be representative of horses of all types. Vibration parameters generally increase as perceived surface firmness increases. Increasing speed alters vibration power but not frequency. Further investigations are required to determine the role that this may play in the development of musculoskeletal disease in horses. © 2018 EVJ Ltd.

A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters.

PubMed

Goldman, Nir; Leforestier, Claude; Saykally, R J

2005-02-15

We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface (the third fitting of the Anisotropic Site Potential with Woermer dispersion to vibration-rotation-tunnelling data). VRT(ASP-W)III is shown to not only be a model of high 'spectroscopic' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared with those from ab initio molecular dynamics, other potentials of 'spectroscopic' accuracy and with experiment. The results herein represent the first time to the authors' knowledge that a 'spectroscopic' potential surface is able to correctly model condensed phase properties of water.

Hoof accelerations and ground reaction forces of Thoroughbred racehorses measured on dirt, synthetic, and turf track surfaces.

PubMed

Setterbo, Jacob J; Garcia, Tanya C; Campbell, Ian P; Reese, Jennifer L; Morgan, Jessica M; Kim, Sun Y; Hubbard, Mont; Stover, Susan M

2009-10-01

To compare hoof acceleration and ground reaction force (GRF) data among dirt, synthetic, and turf surfaces in Thoroughbred racehorses. 3 healthy Thoroughbred racehorses. Forelimb hoof accelerations and GRFs were measured with an accelerometer and a dynamometric horseshoe during trot and canter on dirt, synthetic, and turf track surfaces at a racecourse. Maxima, minima, temporal components, and a measure of vibration were extracted from the data. Acceleration and GRF variables were compared statistically among surfaces. The synthetic surface often had the lowest peak accelerations, mean vibration, and peak GRFs. Peak acceleration during hoof landing was significantly smaller for the synthetic surface (mean + or - SE, 28.5g + or - 2.9g) than for the turf surface (42.9g + or - 3.8g). Hoof vibrations during hoof landing for the synthetic surface were < 70% of those for the dirt and turf surfaces. Peak GRF for the synthetic surface (11.5 + or - 0.4 N/kg) was 83% and 71% of those for the dirt (13.8 + or - 0.3 N/kg) and turf surfaces (16.1 + or - 0.7 N/kg), respectively. The relatively low hoof accelerations, vibrations, and peak GRFs associated with the synthetic surface evaluated in the present study indicated that synthetic surfaces have potential for injury reduction in Thoroughbred racehorses. However, because of the unique material properties and different nature of individual dirt, synthetic, and turf racetrack surfaces, extending the results of this study to encompass all track surfaces should be done with caution.

Control and dynamics study for the satellite power system. Volume 1: MPTS/SPS collector dynamic analysis and surface deformation

NASA Technical Reports Server (NTRS)

Wang, S. J.

1980-01-01

The basic dynamic properties and performance characteristics of the microwave power transmission satellite antenna were analyzed in an effort to develop criteria, requirements, and constraints for the control and structure design. The vibrational properties, the surface deformation, and the corresponding scan loss under the influence of disturbances are considered.

A comparison of force fields and calculation methods for vibration intervals of isotopic H3(+) molecules

NASA Astrophysics Data System (ADS)

Carney, G. D.; Adler-Golden, S. M.; Lesseski, D. C.

1986-04-01

This paper reports (1) improved values for low-lying vibration intervals of H3(+), H2D(+), D2H(+), and D3(+) calculated using the variational method and Simons-Parr-Finlan (1973) representations of the Carney-Porter (1976) and Dykstra-Swope (1979) ab initio H3(+) potential energy surfaces, (2) quartic normal coordinate force fields for isotopic H3(+) molecules, (3) comparisons of variational and second-order perturbation theory, and (4) convergence properties of the Lai-Hagstrom internal coordinate vibrational Hamiltonian. Standard deviations between experimental and ab initio fundamental vibration intervals of H3(+), H2D(+), D2H(+), and D3(+) for these potential surfaces are 6.9 (Carney-Porter) and 1.2/cm (Dykstra-Swope). The standard deviations between perturbation theory and exact variational fundamentals are 5 and 10/cm for the respective surfaces. The internal coordinate Hamiltonian is found to be less efficient than the previously employed 't' coordinate Hamiltonian for these molecules, except in the case of H2D(+).

Reduced-vibration tube array

DOEpatents

Bruck, Gerald J.; Bartolomeo, Daniel R.

2004-07-20

A reduced-vibration tube array is disclosed. The array includes a plurality of tubes in a fixed arrangement and a plurality of damping members positioned within the tubes. The damping members include contoured interface regions characterized by bracing points that selectively contact the inner surface of an associated tube. Each interface region is sized and shaped in accordance with the associated tube, so that the damping member bracing points are spaced apart a vibration-reducing distance from the associated tube inner surfaces at equilibrium. During operation, mechanical interaction between the bracing points and the tube inner surfaces reduces vibration by a damage-reducing degree. In one embodiment, the interface regions are serpentine shaped. In another embodiment, the interface regions are helical in shape. The interface regions may be simultaneously helical and serpentine in shape. The damping members may be fixed within the associated tubes, and damping member may be customized several interference regions having attributes chosen in accordance with desired flow characteristics and associated tube properties.

Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?

PubMed

Ardham, Vikram Reddy; Leroy, Frédéric

2017-10-21

Coarse-grained models have increasingly been used in large-scale particle-based simulations. However, due to their lack of degrees of freedom, it is a priori unlikely that they straightforwardly represent thermal properties with the same accuracy as their atomistic counterparts. We take a first step in addressing the impact of liquid coarse-graining on interfacial heat conduction by showing that an atomistic and a coarse-grained model of water may yield similar values of the Kapitza conductance on few-layer graphene with interactions ranging from hydrophobic to mildly hydrophilic. By design the water models employed yield similar liquid layer structures on the graphene surfaces. Moreover, they share common vibration properties close to the surfaces and thus couple with the vibrations of graphene in a similar way. These common properties explain why they yield similar Kapitza conductance values despite their bulk thermal conductivity differing by more than a factor of two.

Vibration Influences Haptic Perception of Surface Compliance During Walking

PubMed Central

Visell, Yon; Giordano, Bruno L.; Millet, Guillaume; Cooperstock, Jeremy R.

2011-01-01

Background The haptic perception of ground compliance is used for stable regulation of dynamic posture and the control of locomotion in diverse natural environments. Although rarely investigated in relation to walking, vibrotactile sensory channels are known to be active in the discrimination of material properties of objects and surfaces through touch. This study investigated how the perception of ground surface compliance is altered by plantar vibration feedback. Methodology/Principal Findings Subjects walked in shoes over a rigid floor plate that provided plantar vibration feedback, and responded indicating how compliant it felt, either in subjective magnitude or via pairwise comparisons. In one experiment, the compliance of the floor plate was also varied. Results showed that perceived compliance of the plate increased monotonically with vibration feedback intensity, and depended to a lesser extent on the temporal or frequency distribution of the feedback. When both plate stiffness (inverse compliance) and vibration amplitude were manipulated, the effect persisted, with both factors contributing to compliance perception. A significant influence of vibration was observed even for amplitudes close to psychophysical detection thresholds. Conclusions/Significance These findings reveal that vibrotactile sensory channels are highly salient to the perception of surface compliance, and suggest that correlations between vibrotactile sensory information and motor activity may be of broader significance for the control of human locomotion than has been previously acknowledged. PMID:21464979

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.

Tactile perception of skin and skin cream by friction induced vibrations.

PubMed

Ding, Shuyang; Bhushan, Bharat

2016-11-01

Skin cream smooths, softens, and moistens skin by altering surface roughness and tribological properties of skin. Sliding generates vibrations that activate mechanoreceptors located in skin. The brain interprets tactile information to identify skin feel. Understanding the tactile sensing mechanisms of skin with and without cream treatment is important to numerous applications including cosmetics, textiles, and robotics sensors. In this study, frequency spectra of friction force and friction induced vibration signals were carried out to investigate tactile perception by an artificial finger sliding on skin. The influence of normal load, velocity, and cream treatment time were studied. Coherence between friction force and vibration signals were found. The amplitude of vibration decreased after cream treatment, leading to smoother perception. Increasing normal load or velocity between contacting surfaces generated a smoother perception with cream treatment, but rougher perception without treatment. As cream treatment time increases, skin becomes smoother. The related mechanisms are discussed. Copyright © 2016 Elsevier Inc. All rights reserved.

Complete characterization of the water dimer vibrational ground state and testing the VRT(ASP-W)III, SAPT-5st, and VRT(MCY-5f) surfaces

NASA Astrophysics Data System (ADS)

Keutsch, Frank N.; Goldman, Nir; Harker, Heather A.; Leforestier, Claude; Saykally, Richard J.

We report the observation of extensive a- and c-type rotation-tunnelling (RT) spectra of (H2O)2 for Ka =0-3, and (D2O)2 for Ka =0-4. These data allow a detailed characterization of the vibrational ground state to energies comparable to those of the low-lying (70-80 cm-1) intermolecular vibrations. We present a comparison of the experimentally determined molecular constants and tunnelling splittings with those calculated on the VRT(ASP-W)III, SAPT-5st, and VRT(MCY-5f) intermolecular potential energy surfaces. The SAPT-5st potential reproduces the vibrational ground state properties of the water dimer very well. The VRT(MCY-5f) and especially the VRT(ASP-W)III potentials show larger disagreements, in particular for the bifurcation tunnelling splitting.

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.

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

Granular avalanches down inclined and vibrated planes

NASA Astrophysics Data System (ADS)

Gaudel, Naïma; Kiesgen de Richter, Sébastien; Louvet, Nicolas; Jenny, Mathieu; Skali-Lami, Salaheddine

2016-09-01

In this article, we study granular avalanches when external mechanical vibrations are applied. We identify conditions of flow arrest and compare with the ones classically observed for nonvibrating granular flows down inclines [Phys. Fluids 11, 542 (1999), 10.1063/1.869928]. We propose an empirical law to describe the thickness of the deposits with the inclination angle and the vibration intensity. The link between the surface velocity and the depth of the flow highlights a competition between gravity and vibrations induced flows. We identify two distinct regimes: (a) gravity-driven flows at large angles where vibrations do not modify dynamical properties but the deposits (scaling laws in this regime are in agreement with the literature for nonvibrating granular flows) and (b) vibrations-driven flows at small angles where no flow is possible without applied vibrations (in this last regime, the flow behavior can be properly described by a vibration induced activated process). We show, in this study, that granular flows down inclined planes can be finely tuned by external mechanical vibrations.

Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations

PubMed Central

2017-01-01

This study explores the thermodynamic and vibrational properties of water in the three-dimensional environment of solvated ions and small molecules using molecular simulations. The spectrum of intermolecular vibrations in liquid solvents provides detailed information on the shape of the local potential energy surface, which in turn determines local thermodynamic properties such as the entropy. Here, we extract this information using a spatially resolved extension of the two-phase thermodynamics method to estimate hydration water entropies based on the local vibrational density of states (3D-2PT). Combined with an analysis of solute–water and water–water interaction energies, this allows us to resolve local contributions to the solvation enthalpy, entropy, and free energy. We use this approach to study effects of ions on their surrounding water hydrogen bond network, its spectrum of intermolecular vibrations, and resulting thermodynamic properties. In the three-dimensional environment of polar and nonpolar functional groups of molecular solutes, we identify distinct hydration water species and classify them by their characteristic vibrational density of states and molecular entropies. In each case, we are able to assign variations in local hydration water entropies to specific changes in the spectrum of intermolecular vibrations. This provides an important link for the thermodynamic interpretation of vibrational spectra that are accessible to far-infrared absorption and Raman spectroscopy experiments. Our analysis provides unique microscopic details regarding the hydration of hydrophobic and hydrophilic functional groups, which enable us to identify interactions and molecular degrees of freedom that determine relevant contributions to the solvation entropy and consequently the free energy. PMID:28783431

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.

Vibrational spectroscopy in the ophthalmological field

NASA Astrophysics Data System (ADS)

Bertoluzza, Alessandro; Monti, P.; Simoni, R.

1991-05-01

Some applications of vibrational (Raman and FT/IR) spectroscopy to the study of biocompatibility in the ophthalmological field are described. The structure arid elastic properties of a new hydrophobic fluorocarbon copolymer (FCC) are presented. Bacterial adhesion on its surface is also considered. The structure arid properties of soft contact lenses based on poly2--hydroxyethylmethacrylate (PHEMA) and polyvinylpyrrolidone (PVP) are discussed in relation to their recent use as intrastromal implants. The preliminary results dealing with a study on protein deposits on soft contact lenses in presence of a collyrium limiting the formation of such deposits are also reported. 1.

Confinement and surface effects on the physical properties of rhombohedral-shape hematite (α-Fe{sub 2}O{sub 3}) nanocrystals

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

Luna, Carlos, E-mail: carlos.lunacd@uanl.edu.mx; Cuan-Guerra, Aída D.; Barriga-Castro, Enrique D.

2016-08-15

Highlights: • Uniform rhombohedral hematite nanocrystals (RHNCs) have been obtained. • A detailed formation mechanism of these HNCS has been proposed. • Phonon confinement effects were revealed in the RHNCS vibrational bands. • Quantum confinement effects on the optical and electronic properties were found. - Abstract: Morphological, microstructural and vibrational properties of hematite (α-Fe{sub 2}O{sub 3}) nanocrystals with a rhombohedral shape and rounded edges, obtained by forced hydrolysis of iron(III) solutions under a fast nucleation, have been investigated in detail as a function of aging time. These studies allowed us to propose a detailed formation mechanism and revealed that thesemore » nanocrystals are composed of four {104} side facets, two {110} faces at the edges of the long diagonal of the nanocrystals and two {−441} facets as the top and bottom faces. Also, the presence of nanoscopic pores and fissures was evidenced. The vibrational bands of such nanocrystals were shifted to lower frequencies in comparison with bulk hematite ones as the nanocrystal size was reduced due to phonon confinement effects. Also, the indirect and direct transition band gaps displayed interesting dependences on the aging time arising from quantum confinement and surface effects.« less

Adsorbed Molecules and Surface Treatment Effect on Optical Properties of ZnO Nanowires Grown by MOCVD

NASA Astrophysics Data System (ADS)

Jabri, S.; Souissi, H.; Sallet, V.; Lusson, A.; Meftah, A.; Galtier, P.; Oueslati, M.

2017-07-01

We have investigated the optical properties of ZnO nanowires grown by metalorganic chemical vapor deposition (MOCVD) with nitrous oxide (N2O) as oxygen precursor. Photoluminescence (PL) and Raman measurements showed the influence of adsorbed molecules on the optical properties. Low-temperature (4 K) PL studies on the surface exciton (SX) at 3.3660 eV elucidated the nature and origin of this emission. In particular, surface treatment by annealing at high temperature under inert gas reduced the emission intensity of SX. Raman vibrational spectra proved that presence of a considerable amount of adsorbed molecules on the surface of ZnO nanowires plays a key role in the occurrence of surface excitons.

Manifestation of a strong quadrupole interaction and peculiarities in the SERS and SEHRS spectra of 4,4'-bipyridine

NASA Astrophysics Data System (ADS)

Golovin, A. V.; Polubotko, A. M.

2017-07-01

The paper analyzes Surface Enhanced Raman Scattering (SERS) and Surface Enhanced Hyper Raman Scattering (SEHRS) spectra of 4,4'-bypiridine molecule for two possible geometries, which are described by D 2 and D 2 h symmetry groups. It is pointed out on appearance of sufficiently strong lines, caused by vibrations with the unit irreducible representation for both possible configurations. Appearance of these lines in the SEHRS spectrum points out the existence of a strong quadrupole light-molecule interaction. In addition one observes the lines, caused by vibrations both with the unit irreducible representations A or A g and the irreducible representation B 1 or B 1 u . The last ones describe transformational properties of the d z component of the dipole moment, which is perpendicular to the surface. This property of the spectrum is caused by peculiarity of the geometry of the molecule, which consists of two benzene rings, which are weakly connected with each other. The linear combinations of the vibrations of the rings create two nearly degenerated symmetric and anti symmetrical states, which cannot be identified in the experimental spectra. The result is in a full agreement with the dipole-quadrupole theory of SERS and SEHRS.

Red-shifting and blue-shifting OH groups on metal oxide surfaces - towards a unified picture.

PubMed

Kebede, Getachew G; Mitev, Pavlin D; Briels, Wim J; Hermansson, Kersti

2018-05-09

We analyse the OH vibrational signatures of 56 structurally unique water molecules and 34 structurally unique hydroxide ions in thin water films on MgO(001) and CaO(001), using DFT-generated anharmonic potential energy surfaces. We find that the OH stretching frequencies of intact water molecules on the surface are always downshifted with respect to the gas-phase species while the OH- groups are either upshifted or downshifted. Despite these differences, the main characteristics of the frequency shifts for all three types of surface OH groups (OHw, OsH and OHf) can be accounted for by one unified expression involving the in situ electric field from the surrounding environment, and the gas-phase molecular properties of the vibrating species (H2O or OH-). The origin behind the different red- and blueshift behaviour can be traced back to the fact that the molecular dipole moment of a gas-phase water molecule increases when an OH bond is stretched, but the opposite is true for the hydroxide ion. We propose that familiarity with the relations presented here will help surface scientists in the interpretation of vibrational OH spectra for thin water films on ionic crystal surfaces.

Effect of friction on vibrotactile sensation of normal and dehydrated skin.

PubMed

Chen, S; Ge, S; Tang, W; Zhang, J

2016-02-01

Vibrotactile sensation mediated is highly dependent on surface mechanical and frictional properties. Dehydration of skin could change these properties. To investigate the relationship between friction and vibrotactile sensation of normal and dehydrated skin. Vibrations were firstly measured during surface exploration using a biomimetic sensor. Piglet skin was used as human skin model to study frictional properties for both normal and dehydrated skin using an atomic force microscope on nanoscale and a pin-on-disk tribometer on macroscale. Effect of vibrational frequency on friction and vibrotactile perception was also observed on nano and macro scale for normal and dehydrated skin. The result indicated that dehydrated skin was less sensitive than normal skin. The coefficient of friction of dehydrated skin is smaller than that of normal skin on both nano and macro scale. The coefficient of friction increases as increasing scanning frequencies. There is a positive correlation between coefficient of friction and vibrotactile sensation on nanoscale and macroscale. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Providing the Efficiency and Dispersion Characteristics of Aerosols in Ultrasonic Atomization

NASA Astrophysics Data System (ADS)

Khmelev, V. N.; Shalunov, A. V.; Golykh, R. N.; Nesterov, V. A.; Dorovskikh, R. S.; Shalunova, A. V.

2017-07-01

This article is devoted to the investigation of the process of atomization of liquids under the action of ultrasonic vibrations. It has been shown that the ultrasonic atomization parameters are determined by the regimes of action (vibration frequency and amplitude of the atomization surface), the liquid properties (viscosity, surface tension), and the thickness of the liquid layer covering the atomization surface. To reveal the dependences of the efficiency of the process at various dispersion characteristics of produced liquid droplets, we propose a model based on the cavitation-wave theory of droplet formation. The obtained results can be used in designing and using ultrasonic atomizers producing an aerosol with characteristics complying with the requirements on efficiency and dispersivity for the process being realized.

Vibration analysis of paper machine's asymmetric tube roll supported by spherical roller bearings

NASA Astrophysics Data System (ADS)

Heikkinen, Janne E.; Ghalamchi, Behnam; Viitala, Raine; Sopanen, Jussi; Juhanko, Jari; Mikkola, Aki; Kuosmanen, Petri

2018-05-01

This paper presents a simulation method that is used to study subcritical vibrations of a tube roll in a paper machine. This study employs asymmetric 3D beam elements based on the Timoshenko beam theory. An asymmetric beam model accounts for varying stiffness and mass distributions. Additionally, a detailed rolling element bearing model defines the excitations arising from the set of spherical roller bearings at both ends of the rotor. The results obtained from the simulation model are compared against the results from the measurements. The results indicate that the waviness of the bearing rolling surfaces contributes significantly to the subcritical vibrations while the asymmetric properties of the tube roll have only a fractional effect on the studied vibrations.

Surface morphology effects in a vibration based triboelectric energy harvester

NASA Astrophysics Data System (ADS)

Nafari, A.; Sodano, H. A.

2018-01-01

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

The manifestation of vibrational excitation effect in reactions C + SH(v = 0-20, j = 0) \\rightarrow H + CS, S + CH

NASA Astrophysics Data System (ADS)

Zhang, Lulu; Gao, Shoubao; Song, Yuzhi; Meng, Qingtian

2018-03-01

The dependence of the cross section for the C + SH \\to H + CS, S + CH reactions on the vibrational excitation of SH(v = 0-20, j = 0) is analyzed in detail at the collision energies of 0.3 and 0.8 eV by using the quasi-classical trajectory method and the new potential energy surface (Song et al 2016 Sci. Rep. 6 37734) of the {{HCS}}({{X}}{}2{{A}}\\prime ). The efficiency of vibrational excitation to promote the reaction is investigated through the analysis of the cross section and its v dependence in terms of the reaction probability, maximum impact parameter, and the features of the potential energy surface. The differential cross sections obtained show that at higher vibrational levels, the products (CS, CH) are mainly forward scattered, and the sideward and backward scatterings are quite weak. In addition to the scalar properties, the stereodynamical attributes, such as angle distribution functions P(θ r ), P(ϕ r ) and P(θ r , ϕ r ) at different vibrational levels are explored in detail. Furthermore, through the investigation of the state-to-state dynamics for the titled reaction, it is clear that the vibrational excitation of the product for C + SH \\to H + CS reaction is quite strong, with the most probable population appearing at high vibration numbers.

Characterizing human activity induced impulse and slip-pulse excitations through structural vibration

NASA Astrophysics Data System (ADS)

Pan, Shijia; Mirshekari, Mostafa; Fagert, Jonathon; Ramirez, Ceferino Gabriel; Chung, Albert Jin; Hu, Chih Chi; Shen, John Paul; Zhang, Pei; Noh, Hae Young

2018-02-01

Many human activities induce excitations on ambient structures with various objects, causing the structures to vibrate. Accurate vibration excitation source detection and characterization enable human activity information inference, hence allowing human activity monitoring for various smart building applications. By utilizing structural vibrations, we can achieve sparse and non-intrusive sensing, unlike pressure- and vision-based methods. Many approaches have been presented on vibration-based source characterization, and they often either focus on one excitation type or have limited performance due to the dispersion and attenuation effects of the structures. In this paper, we present our method to characterize two main types of excitations induced by human activities (impulse and slip-pulse) on multiple structures. By understanding the physical properties of waves and their propagation, the system can achieve accurate excitation tracking on different structures without large-scale labeled training data. Specifically, our algorithm takes properties of surface waves generated by impulse and of body waves generated by slip-pulse into account to handle the dispersion and attenuation effects when different types of excitations happen on various structures. We then evaluate the algorithm through multiple scenarios. Our method achieves up to a six times improvement in impulse localization accuracy and a three times improvement in slip-pulse trajectory length estimation compared to existing methods that do not take wave properties into account.

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.

Benchmark solution for vibrations from a moving point source in a tunnel embedded in a half-space

NASA Astrophysics Data System (ADS)

Yuan, Zonghao; Boström, Anders; Cai, Yuanqiang

2017-01-01

A closed-form semi-analytical solution for the vibrations due to a moving point load in a tunnel embedded in a half-space is given in this paper. The tunnel is modelled as an elastic hollow cylinder and the ground surrounding the tunnel as a linear viscoelastic material. The total wave field in the half-space with a cylindrical hole is represented by outgoing cylindrical waves and down-going plane waves. To apply the boundary conditions on the ground surface and at the tunnel-soil interface, the transformation properties between the plane and cylindrical wave functions are employed. The proposed solution can predict the ground vibration from an underground railway tunnel of circular cross-section with a reasonable computational effort and can serve as a benchmark solution for other computational methods. Numerical results for the ground vibrations on the free surface due to a moving constant load and a moving harmonic load applied at the tunnel invert are presented for different load velocities and excitation frequencies. It is found that Rayleigh waves play an important role in the ground vibrations from a shallow tunnel.

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.

Analysis of vibrational, structural, and electronic properties of rivastigmine by density functional theory

NASA Astrophysics Data System (ADS)

Prasad, O.; Sinha, L.; Misra, N.; Narayan, V.; Kumar, N.; Kumar, A.

2010-09-01

The present work deals with the structural, electronic, and vibrational analysis of rivastigmine. Rivastigmine, an antidementia medicament, is credited with significant therapeutic effects on the cognitive, functional, and behavioural problems that are commonly associated with Alzheimer’s dementia. For rivastigmine, a number of minimum energy conformations are possible. The geometry of twelve possible conformers has been analyzed and the most stable conformer was further optimized at a higher basis set. The electronic properties and vibrational frequencies were then calculated using a density functional theory at the B3LYP level with the 6-311+G(d, p) basis set. The different molecular surfaces have also been drawn to understand the activity of the molecule. A narrower frontier orbital energy gap in rivastigmine makes it softer and more reactive than water and dimethylfuran. The calculated value of the dipole moment is 2.58 debye.

Viscoelastic material properties' identification using high speed full field measurements on vibrating plates

NASA Astrophysics Data System (ADS)

Giraudeau, A.; Pierron, F.

2010-06-01

The paper presents an experimental application of a method leading to the identification of the elastic and damping material properties of isotropic vibrating plates. The theory assumes that the searched parameters can be extracted from curvature and deflection fields measured on the whole surface of the plate at two particular instants of the vibrating motion. The experimental application consists in an original excitation fixture, a particular adaptation of an optical full-field measurement technique, a data preprocessing giving the curvature and deflection fields and finally in the identification process using the Virtual Fields Method (VFM). The principle of the deflectometry technique used for the measurements is presented. First results of identification on an acrylic plate are presented and compared to reference values. Details about a new experimental arrangement, currently in progress, is presented. It uses a high speed digital camera to over sample the full-field measurements.

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

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

Ravikumar, Patta; Kisan, Bhagaban; Perumal, A., E-mail: perumal@iitg.ernet.in

We report systematic investigations of structural, vibrational, resonance and magnetic properties of nanoscale NiO powders prepared by ball milling process under different milling speeds for 30 hours of milling. Structural properties revealed that both pure NiO and as-milled NiO powders exhibit face centered cubic structure, but average crystallite size decreases to around 11 nm along with significant increase in strain with increasing milling speed. Vibrational properties show the enhancement in the intensity of one-phonon longitudinal optical (LO) band and disappearance of two-magnon band due to size reduction. In addition, two-phonon LO band exhibits red shift due to size-induced phonon confinementmore » effect and surface relaxation. Pure NiO powder exhibit antiferromagnetic nature, which transforms into induced ferromagnetic after size reduction. The average magnetization at room temperature increases with decreasing the crystallite size and a maximum moment of 0.016 μ{sub B}/f.u. at 12 kOe applied field and coercivity of 170 Oe were obtained for 30 hours milled NiO powders at 600 rotation per minute milling speed. The change in the magnetic properties is also supported by the vibrational properties. Thermomagnetization measurements at high temperature reveal a well-defined magnetic phase transition at high temperature (T{sub C}) around 780 K due to induced ferromagnetic phase. Electron paramagnetic resonance (EPR) studies reveal a good agreement between the EPR results and magnetic properties. The observed results are described on the basis of crystallite size variation, defect density, large strain, oxidation/reduction of Ni and interaction between uncompensated surfaces and particle core with lattice expansion. The obtained results suggest that nanoscale NiO powders with high T{sub C} and moderate magnetic moment at room temperature with cubic structure would be useful to expedite for spintronic devices.« less

Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces.

PubMed

Goldman, Nir; Saykally, R J

2004-03-08

We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D(2)O)(2) microwave and far-infrared data, and along with the SAPT5s (five-site symmetry adapted perturbation theory) potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compared to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)III and the spectroscopically "tuned" SAPT5st (with N-body induction included) accurately reproduce the vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispersion are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.

Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces

NASA Astrophysics Data System (ADS)

Goldman, Nir; Saykally, R. J.

2004-03-01

We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D2O)2 microwave and far-infrared data, and along with the SAPT5s (five-site symmetry adapted perturbation theory) potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compared to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)III and the spectroscopically "tuned" SAPT5st (with N-body induction included) accurately reproduce the vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispersion are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.

Protein adsorption at the electrified air-water interface: implications on foam stability.

PubMed

Engelhardt, Kathrin; Rumpel, Armin; Walter, Johannes; Dombrowski, Jannika; Kulozik, Ulrich; Braunschweig, Björn; Peukert, Wolfgang

2012-05-22

The surface chemistry of ions, water molecules, and proteins as well as their ability to form stable networks in foams can influence and control macroscopic properties such as taste and texture of dairy products considerably. Despite the significant relevance of protein adsorption at liquid interfaces, a molecular level understanding on the arrangement of proteins at interfaces and their interactions has been elusive. Therefore, we have addressed the adsorption of the model protein bovine serum albumin (BSA) at the air-water interface with vibrational sum-frequency generation (SFG) and ellipsometry. SFG provides specific information on the composition and average orientation of molecules at interfaces, while complementary information on the thickness of the adsorbed layer can be obtained with ellipsometry. Adsorption of charged BSA proteins at the water surface leads to an electrified interface, pH dependent charging, and electric field-induced polar ordering of interfacial H(2)O and BSA. Varying the bulk pH of protein solutions changes the intensities of the protein related vibrational bands substantially, while dramatic changes in vibrational bands of interfacial H(2)O are simultaneously observed. These observations have allowed us to determine the isoelectric point of BSA directly at the electrolyte-air interface for the first time. BSA covered air-water interfaces with a pH near the isoelectric point form an amorphous network of possibly agglomerated BSA proteins. Finally, we provide a direct correlation of the molecular structure of BSA interfaces with foam stability and new information on the link between microscopic properties of BSA at water surfaces and macroscopic properties such as the stability of protein foams.

Videostrobolaryngoscopy of mucus layer during vocal fold vibration in patients with laryngeal tension-fatigue syndrome.

PubMed

Hsiao, Tzu-Yu; Liu, Chia-Ming; Lin, Kai-Nan

2002-06-01

The mucus layer on the vocal folds was examined by videostrobolaryngoscopy in patients with laryngeal tension-fatigue syndrome, a chronic functional dysphonia due to vocal abuse and misuse. Besides the findings in previous reports (such as abnormal glottal closure, phase or amplitude asymmetry, and the irregular mucosal wave), the vocal folds during vibration had an uneven mucus surface. The occurrence of an uneven mucus layer on vocal folds was significantly greater in subjects with this voice disorder (83% or 250 of 301 patients in this series) than in those without voice disorders (18.5% or 5 of 27). The increase of mucus viscosity, mucus aggregation, and the formation of rough surfaces on the vocal folds alter the mechanical properties that contribute to vibration of the cover of the vocal folds, and thereby worsen the symptoms of dysphonia in patients with laryngeal tension-fatigue syndrome.

Growth, structure, Hirshfeld surface and spectroscopic properties of 2-amino-4-hydroxy-6-methylpyrimidinium-2,3-pyrazinedicorboxylate single crystal

NASA Astrophysics Data System (ADS)

Faizan, Mohd; Alam, Mohammad Jane; Afroz, Ziya; Rodrigues, Vítor Hugo Nunes; Ahmad, Shabbir

2018-03-01

The present work is focused on the crystal structure, vibrational spectroscopy and DFT calculations of hydrogen bonded 2,3-pyrazinedicorboxylic acid and 2-amino-4-hydroxy-6-methylpyrimidine (PDCA-.AHMP+) crystal. The crystal structure has been determined using single crystal X-ray diffraction analysis which shows that the crystal belongs to monoclinic space group P21/n. The PDCA-.AHMP+ crystal has been characterized by FTIR, FT-Raman and FT-NMR spectroscopic techniques. The FTIR and FT-Raman spectra of the complex have unique spectroscopic feature as compared with those of the starting material to confirm salt formation. The theoretical vibrational studies have been performed to understand the modes of the vibrations of asymmetric unit of the complex by DFT methods. Hirschfeld surface and 2D fingerprint plots analyses were carried out to investigate the intermolecular interactions and its contribution in the building of PDCA-.AHMP+ crystal. The experimental and simulated 13C and 1H NMR studies have assisted in structural analysis of PDCA-.AHMP+ crystal. The electronic spectroscopic properties of the complex were explored by the experimental as well as theoretical electronic spectra simulated using TD-DFT/IEF-PCM method at B3LYP/6-311++G (d,p) level of theory. In addition, frontier molecular orbitals, molecular electrostatic potential map (MEP) and nonlinear optical (NLO) properties using DFT method have been also presented.

Electron-phonon coupling in superconducting β-PdBi{sub 2}

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

Sharma, Ramesh; Dwivedi, Shalini; Sharma, Yamini, E-mail: sharma.yamini62@gmail.com

2015-06-24

We have studied the electronic, transport and vibrational properties of low temperature superconductor β-PdBi{sub 2}. The band manifold clearly demonstrates the 2D-layered structure with multiple gaps. The intersection of bands at E{sub F} in the Γ-P, Γ-N directions gives rise to complicated Fermi surface topology, which contains quite complicated multiple connected sheets, as well as hole and electron-like pockets. From the low temperature specific heat, we have estimated the electron-phonon coupling constant λ{sub el-ph} which has a very high value of 3.66. The vibrational properties clearly illustrates that the strong coupling makes the lattice unstable. The calculated properties confirm thatmore » β-PdBi{sub 2} is an intermediate coupling superconductor.« less

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.

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

Surface properties for α-cluster nuclear matter

NASA Astrophysics Data System (ADS)

Castro, J. J.; Soto, J. R.; Yépez, E.

2013-03-01

We introduce a new microscopic model for α-cluster matter, which simulates the properties of ordinary nuclear matter and α-clustering in a curved surface of a large but finite nucleus. The model is based on a nested icosahedral fullerene-like multiple-shell structure, where each vertex is occupied by a microscopic α-particle. The novel aspect of this model is that it allows a consistent description of nuclear surface properties from microscopic parameters to be made without using the leptodermous expansion. In particular, we show that the calculated surface energy is in excellent agreement with the corresponding coefficient of the Bethe-Weizäcker semi-empirical mass formula. We discuss the properties of the surface α-cluster state, which resembles an ultra cold bosonic quantum gas trapped in an optical lattice. By comparing the surface and interior states we are able to estimate the α preformation probability. Possible extensions of this model to study nuclear dynamics through surface vibrations and departures from approximate sphericity are mentioned.

Optical Neasurements Of Diamond-Turned Surfaces

NASA Astrophysics Data System (ADS)

Politch, Jacob

1989-07-01

We describe here a system for measuring very accurately diamond-turned surfaces. This system is based on heterodyne interfercmetry and measures surface height variations with an accuracy of 4A, and the spatial resolution is 1 micrometer. Fran the measured data we have calculated the statistical properties of the surface - enabling us to identify the spatial frequencies caused by the vibrations of the diamond - turning machine and the measuring machine as well as the frequency of the grid.

Middle ear dynamics in response to seismic stimuli in the Cape golden mole (Chrysochloris asiatica).

PubMed

Willi, U B; Bronner, G N; Narins, P M

2006-01-01

The hypertrophied malleus in the middle ear of some golden moles has been assumed to be an adaptation for sensing substrate vibrations by inertial bone conduction, but this has never been conclusively demonstrated. The Cape golden mole (Chrysochloris asiatica) exhibits this anatomical specialization, and the dynamic properties of its middle ear response to vibrations were the subjects of this study. Detailed three-dimensional middle ear anatomy was obtained by x-ray microcomputed tomography (muCT) at a resolution of 12 microm. The ossicular chain exhibits large malleus mass, selective reduction of stiffness and displacement of the center of mass from the suspension points, all favoring low-frequency tuning of the middle ear response. Orientation of the stapes relative to the ossicular chain and the structure of the stapes footplate enable transmission of substrate vibrations arriving from multiple directions to the inner ear. With the long axes of the mallei aligned parallel to the surface, the animal's head was stimulated by a vibration exciter in the vertical and lateral directions over a frequency range from 10 to 600 Hz. The ossicular chain was shown to respond to both vertical and lateral vibrations. Resonant frequencies were found between 71 and 200 Hz and did not differ significantly between the two stimulation directions. Below resonance, the ossicular chain moves in phase with the skull. Near resonance and above, the malleus moves at a significantly larger mean amplitude (5.8+/-2.8 dB) in response to lateral vs vertical stimuli and is 180 degrees out of phase with the skull in both cases. A concise summary of the propagation characteristics of both seismic body (P-waves) and surface (R-waves) is provided. Potential mechanisms by which the animal might exploit the differential response of the ossicular chain to vertical and lateral excitation are discussed in relation to the properties of surface seismic waves.

Effect of mechanical vibrations on the wear behavior of AZ91 Mg alloy

NASA Astrophysics Data System (ADS)

Chaturvedi, V.; Pandel, U.; Sharma, A.

2018-02-01

AZ91 Mg alloy is the most promising alloy used for structural applications. The vibration induced methods are effective and economic viable in term of mechanical properties. Sliding wear tests were performed on AZ91 Mg alloy using a pin-on- disc configuration. Wear rates were measured at 5 N and 10N at a sliding velocity of 1m/s for varied frequency within the range of 5- 25Hz and a constant amplitude of 2mm. Microstructures of worn surfaces and wear debris were characterized by field emission scanning electron microscopy (FESEM). It is observed that wear resistance of vibrated AZ91 alloy at 15Hz frequency ad 2mm amplitude was superior than cast AZ91 Mg alloy. Finer grain size and equiaxed grain shape both are important parameters for better wear resistance in vibrated AZ91 Mg alloys. FESEM analysis revealed that wear is considerably affected due to frictional heat generated by the relative motion between AZ91 Mg alloy and EN31 steel surface. No single mechanism was responsible for material loss.

High-temperature elastic properties of a nickel-based superalloy studied by surface Brillouin scattering

NASA Astrophysics Data System (ADS)

Zhang, X.; Stoddart, P. R.; Comins, J. D.; Every, A. G.

2001-03-01

Surface Brillouin scattering (SBS) has been used to study the thermally induced surface vibrations (phonons) and thereby obtain the elastic properties of the nickel-based superalloy CMSX-4. SBS spectra have been acquired for a range of wavevector directions in the (001) surface in the single-crystal specimen to determine the angular variation of SAW velocities and the nature of the various excitations. Rayleigh and pseudo-surface acoustic waves as well as the details of the Lamb shoulder are studied, and the elastic constants and engineering moduli are determined using different, but self-consistent, methods at ambient and high temperatures. Calculations of the SBS spectra using surface Green function methods are in good agreement with the experimental results.

A Computational Study of Vocal Fold Dehydration During Phonation.

PubMed

Wu, Liang; Zhang, Zhaoyan

2017-12-01

While vocal fold dehydration is often considered an important factor contributing to vocal fatigue, it still remains unclear whether vocal fold vibration alone is able to induce severe dehydration that has a noticeable effect on phonation and perceived vocal effort. A three-dimensional model was developed to investigate vocal fold systemic dehydration and surface dehydration during phonation. Based on the linear poroelastic theory, the model considered water resupply from blood vessels through the lateral boundary, water movement within the vocal folds, water exchange between the vocal folds and the surface liquid layer through the epithelium, and surface fluid accumulation and discharge to the glottal airway. Parametric studies were conducted to investigate water loss within the vocal folds and from the surface after a 5-min sustained phonation under different permeability and vibration conditions. The results showed that the dehydration generally increased with increasing vibration amplitude, increasing epithelial permeability, and reduced water resupply. With adequate water resupply, a large-amplitude vibration can induce an overall systemic dehydration as high as 3%. The distribution of water loss within the vocal folds was non-uniform, and a local dehydration higher than 5% was observed even under conditions of a low overall systemic dehydration (<1%). Such high level of water loss may severely affect tissue properties, muscular functions, and phonations characteristics. In contrast, water loss of the surface liquid layer was generally an order of magnitude higher than water loss inside the vocal folds, indicating that the surface dehydration level is likely not a good indicator of the systemic dehydration.

Excitation laser energy dependence of surface-enhanced fluorescence showing plasmon-induced ultrafast electronic dynamics in dye molecules

NASA Astrophysics Data System (ADS)

Itoh, Tamitake; Yamamoto, Yuko S.; Tamaru, Hiroharu; Biju, Vasudevanpillai; Murase, Norio; Ozaki, Yukihiro

2013-06-01

We find unique properties accompanying surface-enhanced fluorescence (SEF) from dye molecules adsorbed on Ag nanoparticle aggregates, which generate surface-enhanced Raman scattering. The properties are observed in excitation laser energy dependence of SEF after excluding plasmonic spectral modulation in SEF. The unique properties are large blue shifts of fluorescence spectra, deviation of ratios between anti-Stokes SEF intensity and Stokes from those of normal fluorescence, super-broadening of Stokes spectra, and returning to original fluorescence by lower energy excitation. We elucidate that these properties are induced by electromagnetic enhancement of radiative decay rates exceeding the vibrational relaxation rates within an electronic excited state, which suggests that molecular electronic dynamics in strong plasmonic fields can be largely deviated from that in free space.

The study on dynamic properties of monolithic ball end mills with various slenderness

NASA Astrophysics Data System (ADS)

Wojciechowski, Szymon; Tabaszewski, Maciej; Krolczyk, Grzegorz M.; Maruda, Radosław W.

2017-10-01

The reliable determination of modal mass, damping and stiffness coefficient (modal parameters) for the particular machine-toolholder-tool system is essential for the accurate estimation of vibrations, stability and thus the machined surface finish formed during the milling process. Therefore, this paper focuses on the analysis of ball end mill's dynamical properties. The tools investigated during this study are monolithic ball end mills with different slenderness values, made of coated cemented carbide. These kinds of tools are very often applied during the precise milling of curvilinear surfaces. The research program included the impulse test carried out for the investigated tools clamped in the hydraulic toolholder. The obtained modal parameters were further applied in the developed tool's instantaneous deflection model, in order to estimate the tool's working part vibrations during precise milling. The application of the proposed dynamics model involved also the determination of instantaneous cutting forces on the basis of the mechanistic approach. The research revealed that ball end mill's slenderness can be considered as an important milling dynamics and machined surface quality indicator.

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.

Single-crystal-material-based induced-shear actuation for vibration reduction of helicopters with composite rotor system

NASA Astrophysics Data System (ADS)

Pawar, Prashant M.; Jung, Sung Nam

2008-12-01

In this study, an assessment is made for the helicopter vibration reduction of composite rotor blades using an active twist control concept. Special focus is given to the feasibility of implementing the benefits of the shear actuation mechanism along with elastic couplings of composite blades for achieving maximum vibration reduction. The governing equations of motion for composite rotor blades with surface bonded piezoceramic actuators are obtained using Hamilton's principle. The equations are then solved for dynamic response using finite element discretization in the spatial and time domains. A time domain unsteady aerodynamic theory with free wake model is used to obtain the airloads. A newly developed single-crystal piezoceramic material is introduced as an actuator material to exploit its superior shear actuation authority. Seven rotor blades with different elastic couplings representing stiffness properties similar to stiff-in-plane rotor blades are used to investigate the hub vibration characteristics. The rotor blades are modeled as a box beam with actuator layers bonded on the outer surface of the top and bottom of the box section. Numerical results show that a notable vibration reduction can be achieved for all the combinations of composite rotor blades. This investigation also brings out the effect of different elastic couplings on various vibration-reduction-related parameters which could be useful for the optimal design of composite helicopter blades.

Observation of the adsorption and desorption of vibrationally excited molecules on a metal surface

NASA Astrophysics Data System (ADS)

Shirhatti, Pranav R.; Rahinov, Igor; Golibrzuch, Kai; Werdecker, Jörn; Geweke, Jan; Altschäffel, Jan; Kumar, Sumit; Auerbach, Daniel J.; Bartels, Christof; Wodtke, Alec M.

2018-06-01

The most common mechanism of catalytic surface chemistry is that of Langmuir and Hinshelwood (LH). In the LH mechanism, reactants adsorb, become thermalized with the surface, and subsequently react. The measured vibrational (relaxation) lifetimes of molecules adsorbed at metal surfaces are in the range of a few picoseconds. As a consequence, vibrational promotion of LH chemistry is rarely observed, with the exception of LH reactions occurring via a molecular physisorbed intermediate. Here, we directly detect adsorption and subsequent desorption of vibrationally excited CO molecules from a Au(111) surface. Our results show that CO (v = 1) survives on a Au(111) surface for 1 × 10-10 s. Such long vibrational lifetimes for adsorbates on metal surfaces are unexpected and pose an interesting challenge to the current understanding of vibrational energy dissipation on metal surfaces. They also suggest that vibrational promotion of surface chemistry might be more common than is generally believed.

Curved PVDF airborne transducer.

PubMed

Wang, H; Toda, M

1999-01-01

In the application of airborne ultrasonic ranging measurement, a partially cylindrical (curved) PVDF transducer can effectively couple ultrasound into the air and generate strong sound pressure. Because of its geometrical features, the ultrasound beam angles of a curved PVDF transducer can be unsymmetrical (i.e., broad horizontally and narrow vertically). This feature is desired in some applications. In this work, a curved PVDF air transducer is investigated both theoretically and experimentally. Two resonances were observed in this transducer. They are length extensional mode and flexural bending mode. Surface vibration profiles of these two modes were measured by a laser vibrometer. It was found from the experiment that the surface vibration was not uniform along the curvature direction for both vibration modes. Theoretical calculations based on a model developed in this work confirmed the experimental results. Two displacement peaks were found in the piezoelectric active direction of PVDF film for the length extensional mode; three peaks were found for the flexural bending mode. The observed peak positions were in good agreement with the calculation results. Transient surface displacement measurements revealed that vibration peaks were in phase for the length extensional mode and out of phase for the flexural bending mode. Therefore, the length extensional mode can generate a stronger ultrasound wave than the flexural bending mode. The resonance frequencies and vibration amplitudes of the two modes strongly depend on the structure parameters as well as the material properties. For the transducer design, the theoretical model developed in this work can be used to optimize the ultrasound performance.

Probing organic field effect transistors in situ during operation using SFG.

PubMed

Ye, Hongke; Abu-Akeel, Ashraf; Huang, Jia; Katz, Howard E; Gracias, David H

2006-05-24

In this communication, we report results obtained using surface-sensitive IR+Visible Sum Frequency Generation (SFG) nonlinear optical spectroscopy on interfaces of organic field effect transistors during operation. We observe remarkable correlations between trends in the surface vibrational spectra and electrical properties of the transistor, with changes in gate voltage (VG). These results suggest that field effects on electronic conduction in thin film organic semiconductor devices are correlated to interfacial nonlinear optical characteristics and point to the possibility of using SFG spectroscopy to monitor electronic properties of OFETs.

Vibrational, UV spectra, NBO, first order hyperpolarizability and HOMO-LUMO analysis of carvedilol

NASA Astrophysics Data System (ADS)

Swarnalatha, N.; Gunasekaran, S.; Nagarajan, M.; Srinivasan, S.; Sankari, G.; Ramkumaar, G. R.

2015-02-01

In this work, we have investigated experimentally and theoretically on the molecular structure, vibrational spectra, UV spectral analysis and NBO studies of cardio-protective drug carvedilol. The FT-Raman and FT-IR spectra for carvedilol in the solid phase have been recorded in the region 4000-100 cm-1 and 4000-400 cm-1 respectively. Theoretical calculations were performed by using density functional theory (DFT) method at B3LYP/6-31G(d,p) and B3LYP/6-31++G(d,p) basis set levels. The harmonic vibrational frequencies, the optimized geometric parameters have been interpreted and compared with the reported experimental values. The complete vibrational assignments were performed on the basis of potential energy distribution (PED) of the vibrational modes. The thermodynamic properties and molecular electrostatic potential surfaces of the molecule were constructed. The electronic absorption spectrum was recorded in the region 400-200 nm and electronic properties such as HOMO and LUMO energies were calculated. The stability of the molecule arising from hyper conjugative interactions and charge delocalization have been analyzed from natural bond orbital (NBO) analysis. The first order hyperpolarizability of the title molecule was also calculated. The photo stability of carvedilol under different storage conditions were analyzed using UV-Vis spectral technique.

Influence of binding material of PZT coating on microresonator's electrical and mechanical properties

NASA Astrophysics Data System (ADS)

Janusas, Giedrius; Guobiene, Asta; Palevicius, Arvydas; Brunius, Alfredas; Cekas, Elingas; Baltrusaitis, Valentinas; Sakalys, Rokas

2017-06-01

Microresonators are fundamental components integrated in hosts of MEMS applications: covering the automotive sector, the telecommunication industry, electronic equipment for surface/material characterization and motion sensing, and etc. The aim of this paper is to investigate the mechanical and electrical properties of PZT film fabricated with three binding materials: polyvinyl butyral (PVB), polymethyl methacrylate (PMMA) and polystyrene (PS) and to evaluate applicability in control of microresonators Q factor. Micro particles of PZT powder were mixed with 20% solution of PVB, PMMA and PS in benzyl alcohol. For investigation of mechanical and electrical properties multilayer cantilevers were made. Obtained PZT and polymer paste was screen printed on copper (thickness 40 μm) using polyester monofilament screen meshes (layer thickness 50 μm) and dried for 30 min at 100°C. Electric dipoles of the PZT particles in composite material were aligned using high voltage generator (5 kV) and a custom-made holder. Electric field was held for 30 min. Surfaces of the applied films were investigated by Atomic Force Microscope NanoWizard(R)3 NanoScience. Dynamic and electrical characteristics of the multilayer were investigated using laser triangular displacement sensor LK-G3000. The measured vibration amplitude and generated electrical potential was collected with USB oscilloscope PicoScope 3424. As the results showed, these cantilevers were able to transform mechanical strain energy into electric potential and, v.v. However, roughness of PZT coatings with PMMA and PS were higher, what could be the reason of the worse quality of the top electrode. However, the main advantage of the created composite piezoelectric material is the possibility to apply it on any uniform or non-uniform vibrating surface and to transform low frequency vibrations into electricity.

Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

NASA Astrophysics Data System (ADS)

Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

2017-10-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

Vibration characteristics of aluminum surface subjected to ultrasonic waves and their effect on wetting behavior of solder droplets.

PubMed

Ma, Lin; Xu, Zhiwu; Zheng, Kun; Yan, Jiuchun; Yang, Shiqin

2014-03-01

The vibration characteristics of an aluminum surface subjected to ultrasonic waves were investigated with a combination of numerical simulation and experimental testing. The wetting behavior of solder droplets on the vibrating aluminum surface was also examined. The results show that the vibration pattern of the aluminum surface is inhomogeneous. The amplitude of the aluminum surface exceeds the excitation amplitude in some zones, while the amplitude decreases nearly to zero in other zones. The distribution of the zero-amplitude zones is much less dependent on the strength of the vibration than on the location of the vibration source. The surface of the liquid solder vibrates at an ultrasonic frequency that is higher than the vibration source, and the amplitude of the liquid solder is almost twice that of the aluminum surface. The vibration of the surface of the base metal (liquid solder) correlates with the oxide film removal effect. Significant removal of the oxide film can be achieved within 2s when the amplitude of the aluminum surface is higher than 5.4 μm or when the amplitude of the liquid solder surface is higher than 10.2 μm. Copyright © 2013 Elsevier B.V. All rights reserved.

Electron transport properties in fluorinated copper-phthalocyanine films: importance of vibrational reorganization energy and molecular microstructure.

PubMed

Wu, Fu-Chiao; Cheng, Horng-Long; Yen, Chen-Hsiang; Lin, Jyu-Wun; Liu, Shyh-Jiun; Chou, Wei-Yang; Tang, Fu-Ching

2010-03-07

Electron transport (ET) properties of a series of fluorinated copper-phthalocyanine (F(16)CuPc) thin films, which were deposited at different substrate temperatures (T(sub)) ranging from 30 to 150 degrees C, have been investigated by quantum mechanical calculations of the reorganization energy (lambda(reorg)), X-ray diffraction (XRD), atomic force microscopy (AFM), and microRaman spectroscopy. Density functional theory calculations were used to predict the vibrational frequencies, normal mode displacement vectors, and electron-vibrational lambda(reorg) for the F(16)CuPc molecule. The electron mobilities (mu(e)) of F(16)CuPc thin films are strongly dependent on the T(sub), and the value of mu(e) increases with increasing T(sub) from 30 to 120 degrees C, at which point it reaches its maximum value. The importance of electron-vibrational coupling and molecular microstructures for ET properties in F(16)CuPc thin films are discussed on the basis of theoretical vibrational lambda(reorg) calculations and experimental observations of resonance Raman spectra. We observed a good correlation between mu(e) and the full-width-at-half-maximum of the vibrational bands, which greatly contributed to lambda(reorg) and/or which reflects the molecular microstructural quality of the active channel. In contrast, the crystal size analysis by XRD and surface grain morphology by AFM did not reveal a clear correlation with the ET behaviours for these different F(16)CuPc thin films. Therefore, we suggest that for organic films with weak intermolecular interactions, such as F(16)CuPc, optimized microscopic molecular-scale parameters are highly important for efficient long-range charge transport in the macroscopic devices.

Research on the impact of surface properties of particle on damping effect in gear transmission under high speed and heavy load

NASA Astrophysics Data System (ADS)

Xiao, Wangqiang; Chen, Zhiwei; Pan, Tianlong; Li, Jiani

2018-01-01

The vibration and noise from gear transmission have great damage on the mechanical equipment and operators. Through inelastic collisions and friction between particles, the energy can be dissipated in gear transmission. A dynamic model of particle dampers in gear transmission was put forward in this paper. The performance of particle dampers in centrifugal fields under different rotational speeds and load was investigated. The surface properties such as the impact of coefficient of restitution and friction coefficient of the particle on the damping effect were analyzed and the total energy loss was obtained by discrete element method (DEM). The vibration from time-varying mesh stiffness was effectively reduced by particle dampers and the optimum coefficient of restitution was discovered under different rotational speeds and load. Then, a test bench for gear transmission was constructed, and the vibration of driven gear and driving gear were measured through a three-directional wireless acceleration sensor. The research results agree well with the simulation results. While at relatively high speed, smaller coefficient of restitution achieves better damping effect. As to friction coefficient, at relatively high speed, the energy dissipation climbs up and then declines with the increase of the friction coefficient. The results can provide guidelines for the application of particle damper in gear transmission.

Measurement of Young’s Modulus and Internal Damping of Pork Muscle in Dynamic Mode

NASA Astrophysics Data System (ADS)

Chakroun, Moez; Ghozlen, Med Hédi Ben

2016-09-01

Automotive shocks involve various tiers’ speed for different human body tissues. Knowing the behavior of these tissues, including muscles, in different vibration frequency is therefore necessary. The muscle has viscoelatic properties. Dynamically, this material has variable mechanical properties depending on the vibration frequency. A novel technique is being employed to examine the variation of the mechanical impedance of pork muscle as a function of frequency. A force is imposed on the lower surface of the sample and acceleration is measured on its upper surface. These two parameters are measured using sensors. The sample is modeled by Kelvin-Voigt model. These measures allow deducing the change in the mechanical impedance modulus (/Zexp/ = /Force: Acceleration/) of pork muscle as a function of vibration frequency. The measured impedance has a resonance of approximately 60Hz. Best-fit parameters of theoretical impedance can be deduced by superposition with the experiment result. The variation of Young’s modulus and internal damping of pig’s muscle as a function of frequency are determined. The results obtained between 5Hz and 30Hz are the same as determined by Aimedieu and al in 2003, therefore validating our technique. The Young’s modulus of muscle increases with the frequency, on the other hand, we note a rating decrease of internal damping.

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

The study of intermolecular interactions in NLO crystal melaminium chloride hemihydrate using DFT simulation and Hirshfeld surface analysis

NASA Astrophysics Data System (ADS)

Sangeetha, K.; Kumar, V. R. Suresh; Marchewka, M. K.; Binoy, J.

2018-05-01

Since, the intermolecular interactions play a crucial role in the formation of crystalline network, its analysis throws light on structure dependent crystalline properties. In the present study, DFT based vibrational spectral investigation has been performed in the stretching region (3500 cm-1 - 2800 cm-1) of IR and Raman spectra of melaminium chloride hemihydrates. The intermolecular interaction has been investigated by analyzing the half width of the OH and NH stretching profile of the deconvoluted spectra. Correlation of vibrational spectra with Hirshfeld surface analysis and finger print plot has been contemplated and molecular docking studies has been performed on melaminium chloride hemihydrate to assess its role in the drug transport mechanism and toxicity to human body.

Influence of particle size and water coverage on the thermodynamic properties of water confined on the surface of SnO2 cassiterite nanoparticles

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

Spencer, Elinor; Ross, Dr. Nancy; Parker, Stewart F.

2011-01-01

Inelastic neutron scattering (INS) data for SnO2 nanoparticles of three different sizes and varying hydration levels are presented. Data were recorded on five nanoparticle samples that had the following compositions: 2 nm SnO2*0.82H2O, 6 nm SnO2*0.055H2O, 6 nm SnO2*0.095H2O, 20 nm SnO2*0.072H2O, and 20 nm SnO2*0.092H2O. The isochoric heat capacity and vibrational entropy values at 298 K for the water confined on the surface of these nanoparticles were calculated from the vibrational density of states that were extracted from the INS data. This study has shown that the hydration level of the SnO2 nanoparticles influences the thermodynamic properties of themore » water layers and, most importantly, that there appears to be a critical size limit for SnO2 between 2 and 6 nm below which the particle size also affects these properties and above which it does not. These results have been compared with those for isostructural rutile-TiO2 nanoparticles [TiO2*0.22H2O and TiO2*0.37H2O], which indicated that water on the surface of TiO2 nanoparticles is more tightly bound and experiences a greater degree of restricted motion with respect to water on the surface of SnO2 nanoparticles. This is believed to be a consequence of the difference in chemical composition, and hence surface properties, of these metal oxide nanoparticles.« less

Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

NASA Astrophysics Data System (ADS)

Sørensen, L. K.; Fleig, T.; Olsen, J.

2009-08-01

Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.

Some problems of control of dynamical conditions of technological vibrating machines

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Calculation of ground vibration spectra from heavy military vehicles

NASA Astrophysics Data System (ADS)

Krylov, V. V.; Pickup, S.; McNuff, J.

2010-07-01

The demand for reliable autonomous systems capable to detect and identify heavy military vehicles becomes an important issue for UN peacekeeping forces in the current delicate political climate. A promising method of detection and identification is the one using the information extracted from ground vibration spectra generated by heavy military vehicles, often termed as their seismic signatures. This paper presents the results of the theoretical investigation of ground vibration spectra generated by heavy military vehicles, such as tanks and armed personnel carriers. A simple quarter car model is considered to identify the resulting dynamic forces applied from a vehicle to the ground. Then the obtained analytical expressions for vehicle dynamic forces are used for calculations of generated ground vibrations, predominantly Rayleigh surface waves, using Green's function method. A comparison of the obtained theoretical results with the published experimental data shows that analytical techniques based on the simplified quarter car vehicle model are capable of producing ground vibration spectra of heavy military vehicles that reproduce basic properties of experimental spectra.

Numerical analysis of the vibroacoustic properties of plates with embedded grids of acoustic black holes.

PubMed

Conlon, Stephen C; Fahnline, John B; Semperlotti, Fabio

2015-01-01

The concept of an Acoustic Black Hole (ABH) has been developed and exploited as an approach for passively attenuating structural vibration. The basic principle of the ABH relies on proper tailoring of the structure geometrical properties in order to produce a gradual reduction of the flexural wave speed, theoretically approaching zero. For practical systems the idealized "zero" wave speed condition cannot be achieved so the structural areas of low wave speed are treated with surface damping layers to allow the ABH to approach the idealized dissipation level. In this work, an investigation was conducted to assess the effects that distributions of ABHs embedded in plate-like structures have on both vibration and structure radiated sound, focusing on characterizing and improving low frequency performance. Finite Element and Boundary Element models were used to assess the vibration response and radiated sound power performance of several plate configurations, comparing baseline uniform plates with embedded periodic ABH designs. The computed modal loss factors showed the importance of the ABH unit cell low order modes in the overall vibration reduction effectiveness of the embedded ABH plates at low frequencies where the free plate bending wavelengths are longer than the scale of the ABH.

Theoretical and experimental study of the conformational and vibrational properties of benzoin

NASA Astrophysics Data System (ADS)

Pawelka, Zbignew; Kryachko, Eugene S.; Zeegers-Huyskens, Thérèse

2003-02-01

The conformational and vibrational properties of benzoin are theoretically studied at the B3LYP/6-31+G(d,p) computational level. Three lower energy stable structures are found on its potential energy surface. The two first structures correspond to cis- and trans-benzoin. The cis isomer, stabilized by an intramolecular OH⋯O hydrogen bond, is more favorable by 3.4 kcal mol -1 over the trans isomer. The third structure refers to the dienol tautomer ( cis-stilbendiol) which is less stable by 7.6 kcal mol -1. In carbon tetrachloride, benzoin is in the cis conformation. The calculated vibrational frequencies are compared with the experimental ones. When the ν(OH) and ν(CH) vibrations are corrected for anharmonicities, an average scaling factor of 0.980 is deduced. The IR and Raman spectra of solid benzoin are analyzed as well and discussed in terms of the structure determined by X-ray diffraction [Acta crystallogr. B 36 (1980) 2832]. The isotopic ratio ν(OH)/ ν(OD) reflects the weakness of the intramolecular hydrogen bond in solution and of the intermolecular hydrogen bond in the solid state. This weakness can be accounted for by the great departure of the hydrogen bond from linearity.

Investigations on Vibration Characteristics of Sma Embedded Horizontal Axis Wind Turbine Blade

NASA Astrophysics Data System (ADS)

Jagadeesh, V.; Yuvaraja, M.; Chandhru, A.; Viswanathan, P.; Senthil kumar, M.

2018-02-01

Vibration induced in wind turbine blade is a solemn problem as it reduces the life of the blade and also it can create critical vibration onto the tower, which may cause serious damage to the tower. The aim of this paper is to investigate the vibration characteristics of the prototype horizontal axis wind turbine blade. Shape memory alloys (SMA), with its variable physical properties, provides an alternative actuating mechanism. Heating an SMA causes a change in the elastic modulus of the material and hence SMAs are used as a damping material. A prototype blade with S1223 profile has been manufactured and the natural frequency is found. The natural frequency is found by incorporating the single SMA wire of 0.5mm diameter over the surface of the blade for a length of 240 mm. Similarly, number of SMA wires over the blade is increased up to 3 and the natural frequency is found. Frequency responses showed that the embedment of SMA over the blade’s surface will increase the natural frequency and reduce the amplitude of vibration. This is because of super elastic nature of SMA. In this paper, when SMA wire of 0.5 mm diameter and of length of 720 mm is embedded on the blade, an increase in the natural frequency by 6.3% and reducing the amplitude by 64.8%. Results of the experimental modal and harmonic indicates the effectiveness of SMA as a passive vibration absorber and that it has potential as a modest and high-performance method for controlling vibration of the blade.

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.

Vibrational studies of Thyroxine hormone: Comparative study with quantum chemical calculations

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-11-01

The FTIR and Raman techniques have been used to record spectra of Thyroxine. The stable geometrical parameters and vibrational wave numbers were calculated based on potential energy distribution (PED) using vibrational energy distribution analysis (VEDA) program. The vibrational energies are assigned to monomer, chain dimer and cyclic dimers of this molecule using the basis set B3LYP/LANL2DZ. The computational scaled frequencies are in good agreements with the experimental results. The study is extended to calculate the HOMO-LUMO energy gap, Molecular Electrostatic Potential (MEP) surface, hardness (η), chemical potential (μ), Global electrophilicity index (ω) and different thermo dynamical properties of Thyroxine in different states. The calculated HOMO-LUMO energies show the charge transfer occurs within the molecule. The calculated Natural bond orbital (NBO) analysis confirms the presence of intra-molecular charge transfer as well as the hydrogen bonding interaction.

Process optimization for ultrasonic vibration assisted polishing of micro-structured surfaces on super hard material

NASA Astrophysics Data System (ADS)

Sun, Zhiyuan; Guo, Bing; Rao, Zhimin; Zhao, Qingliang

2014-08-01

In consideration of the excellent property of SiC, the ground micro-structured surface quality is hard to meet the requirement - consequently the ultrasonic vibration assisted polishing (UVAP) of micro-structures of molds is proposed in this paper. Through the orthogonal experiment, the parameters of UVAP of micro-structures were optimized. The experimental results show that, abrasive polishing process, the effect of the workpiece feed rate on the surface roughness (Ra), groove tip radius (R) and material removal rate (MRR) of micro-structures is significant. While, the UVAP, the most significant effect factor for Ra, R and MRR is the ultrasonic amplitude of the ultrasonic vibration. In addition, within the scope of the polishing process parameters selected by preliminary experiments, ultrasonic amplitude of 2.5μm, polishing force of 0.5N, workpiece feed rate of 5 mm·min-1, polishing wheel rotational speed of 50rpm, polishing time of 35min, abrasive size of 100nm and the polishing liquid concentration of 15% is the best technology of UVAP of micro-structures. Under the optimal parameters, the ground traces on the micro-structured surface were removed efficiently and the integrity of the edges of the micro-structure after grinding was maintained efficiently.

Ultrasensitive detection of phenolic antioxidants by surface enhanced Raman spectroscopy

NASA Astrophysics Data System (ADS)

Ornelas-Soto, N.; Aguilar-Hernández, I. A.; Afseth, N.; López-Luke, T.; Contreras-Torres, F. F.; Wold, J. P.

2017-08-01

Surface-Enhanced Raman Spectroscopy (SERS) is a powerful surface-sensitive technique to study the vibrational properties of analytes at very low concentrations. In this study, ferulic acid, p-coumaric acid, caffeic acid and sinapic acid were analyzed by SERS using Ag colloids. Analytes were detected up to 2.5x10-9M. For caffeic acid and coumaric acid, this detection limit has been reached for the first time, as well as the SERS analysis of sinapic acid using silver colloids.

Experimental Physics

NASA Astrophysics Data System (ADS)

Wilson, Harold A.

2014-05-01

Preface; Introduction; Part I. Mechanics and Properties of Matter: 1. Space and time; 2. Motion; 3. The laws of motion and matter; 4. Force and motion; 5. Work and study; 6. Mechanics of rigid bodies; 7. Gravitation; 8. Elasticity; 9. The properties of liquids; Part II. Heat: 1. Temperature; 2. The expansion of solid bones with rise of temperature; 3. The expansion of liquids with rise of temperature; 4. The properties of gases; 5. Quantity of heat. Specific heat; 6. Change of state. Solid-liquid; 7. Change of state. Liquid-vapour; 8. Convection and conduction; 9. Heat a form of energy; 10. The conversion of heat into work; 11. The kinetic theory of gases; Part III. Sound: 1. Production and velocity of sound; 2. Wave motion; 3. Wave trains; 4. Musical notes; 5. Reflection, refraction, interference of sound and composition of perpendicular vibrations; 6. Resonance; 7. Vibration of strings; 8. Vibration of air in open and closed spaces; Part IV. Light: 1. Sources of light. Photometry; 2. Reflection and refraction at plane surfaces; 3. Spherical mirrors; 4. Lenses; 5. Dispersion; 6. Colour; 7. Optical instruments; 8. The velocity of light; 9. Interference and diffraction; 10. Polarization and double refraction; 11. Energy of light. Invisible radiations; Index.

Surface coating influence on elastic properties of spruce wood by means of holographic vibration mode visualization

NASA Astrophysics Data System (ADS)

Bongova, M.; Urgela, Stanislav

1999-07-01

Physicoacoustical properties of wood influenced by surface coating are studied by modal analysis. Resonant spruce plates were coated by stain, nitrocellulose varnish, special violin paint and shellac. The modal testing was performed by electronic speckle pattern interferometry. For this purpose, equipment called VIBROVIZER was used. The collected values of physicoacoustical characteristics (density, Young's modulus, acoustic constant) were compared using the graphic plots of data. The 3D plots help to evaluate wooden plates from a viewpoint of the quality control. This fact offers new opportunity for musical instrument manufacturers.

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

PubMed

Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

2013-07-14

Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

A "First Principles" Potential Energy Surface for Liquid Water from VRT Spectroscopy of Water Clusters

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

Goldman, N; Leforestier, C; Saykally, R J

We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface. VRT(ASP-W)III is shown to not only be a model of high ''spectroscopic'' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared to those from ab initio Molecular Dynamics, other potentials of ''spectroscopic'' accuracy, and to experiment. The results herein represent the first time that a ''spectroscopic'' potential surface is able to correctly model condensed phase properties of water.

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.

Spectroscopic study on variations in illite surface properties after acid-base titration.

PubMed

Liu, Wen-xin; Coveney, R M; Tang, Hong-xiao

2003-07-01

FT-IR, Raman microscopy, XRD, 29Si and 27Al MAS NMR, were used to investigate changes in surface properties of a natural illite sample after acid-base potentiometric titration. The characteristic XRD lines indicated the presence of surface Al-Si complexes, preferable to Al(OH)3 precipitates. In the microscopic Raman spectra, the vibration peaks of Si-O and Al-O bonds diminished as a result of treatment with acid, then increased after hydroxide back titration. The varied ratio of signal intensity between (IV)Al and (VI)Al species in 27Al MAS NMR spectra, together with the stable BET surface area after acidimetric titration, suggested that edge faces and basal planes in the layer structure of illite participated in dissolution of structural components. The combined spectroscopic evidence demonstrated that the reactions between illite surfaces and acid-leaching silicic acid and aluminum ions should be considered in the model description of surface acid-base properties of the aqueous illite.

A direct evidence of vibrationally delocalized response at ice surface.

PubMed

Ishiyama, Tatsuya; Morita, Akihiro

2014-11-14

Surface-specific vibrational spectroscopic responses at isotope diluted ice and amorphous ice are investigated by molecular dynamics (MD) simulations combined with quantum mechanics/molecular mechanics calculations. The intense response specific to the ordinary crystal ice surface is predicted to be significantly suppressed in the isotopically diluted and amorphous ices, demonstrating the vibrational delocalization at the ordinary ice surface. The collective vibration at the ice surface is also analyzed with varying temperature by the MD simulation.

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

Engel, Edgar A., E-mail: eae32@cam.ac.uk; Needs, Richard J.; Monserrat, Bartomeu

Surface energies of hexagonal and cubic water ice are calculated using first-principles quantum mechanical methods, including an accurate description of anharmonic nuclear vibrations. We consider two proton-orderings of the hexagonal and cubic ice basal surfaces and three proton-orderings of hexagonal ice prism surfaces, finding that vibrations reduce the surface energies by more than 10%. We compare our vibrational densities of states to recent sum frequency generation absorption measurements and identify surface proton-orderings of experimental ice samples and the origins of characteristic absorption peaks. We also calculate zero point quantum vibrational corrections to the surface electronic band gaps, which range frommore » −1.2 eV for the cubic ice basal surface up to −1.4 eV for the hexagonal ice prism surface. The vibrational corrections to the surface band gaps are up to 12% smaller than for bulk ice.« 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.

2D THz-THz-Raman Photon-Echo Spectroscopy of Molecular Vibrations in Liquid Bromoform.

PubMed

Finneran, Ian A; Welsch, Ralph; Allodi, Marco A; Miller, Thomas F; Blake, Geoffrey A

2017-09-21

Fundamental properties of molecular liquids are governed by long-range interactions that most prominently manifest at terahertz (THz) frequencies. Here we report the detection of nonlinear THz photon-echo (rephasing) signals in liquid bromoform using THz-THz-Raman spectroscopy. Together, the many observed signatures span frequencies from 0.5 to 8.5 THz and result from couplings between thermally populated ladders of vibrational states. The strongest peaks in the spectrum are found to be multiquantum dipole and 1-quantum polarizability transitions and may arise from nonlinearities in the intramolecular dipole moment surface driven by intermolecular interactions.

Recent Progress on Stability and Passivation of Black Phosphorus.

PubMed

Abate, Yohannes; Akinwande, Deji; Gamage, Sampath; Wang, Han; Snure, Michael; Poudel, Nirakar; Cronin, Stephen B

2018-05-11

From a fundamental science perspective, black phosphorus (BP) is a canonical example of a material that possesses fascinating surface and electronic properties. It has extraordinary in-plane anisotropic electrical, optical, and vibrational states, as well as a tunable band gap. However, instability of the surface due to chemical degradation in ambient conditions remains a major impediment to its prospective applications. Early studies were limited by the degradation of black phosphorous surfaces in air. Recently, several robust strategies have been developed to mitigate these issues, and these novel developments can potentially allow researchers to exploit the extraordinary properties of this material and devices made out of it. Here, the fundamental chemistry of BP degradation and the tremendous progress made to address this issue are extensively reviewed. Device performances of encapsulated BP are also compared with nonencapsulated BP. In addition, BP possesses sensitive anisotropic photophysical surface properties such as excitons, surface plasmons/phonons, and topologically protected and Dirac semi-metallic surface states. Ambient degradation as well as any passivation method used to protect the surface could affect the intrinsic surface properties of BP. These properties and the extent of their modifications by both the degradation and passivation are reviewed. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Surface and buried interfacial structures of epoxy resins used as underfills studied by sum frequency generation vibrational spectroscopy.

PubMed

Vázquez, Anne V; Holden, Brad; Kristalyn, Cornelius; Fuller, Mike; Wilkerson, Brett; Chen, Zhan

2011-05-01

Flip chip technology has greatly improved the performance of semiconductor devices, but relies heavily on the performance of epoxy underfill adhesives. Because epoxy underfills are cured in situ in flip chip semiconductor devices, understanding their surface and interfacial structures is critical for understanding their adhesion to various substrates. Here, sum frequency generation (SFG) vibrational spectroscopy was used to study surface and buried interfacial structures of two model epoxy resins used as underfills in flip chip devices, bisphenol A digylcidyl ether (BADGE) and 1,4-butanediol diglycidyl ether (BDDGE). The surface structures of these epoxies were compared before and after cure, and the orientations of their surface functional groups were deduced to understand how surface structural changes during cure may affect adhesion properties. Further, the effect of moisture exposure, a known cause of adhesion failure, on surface structures was studied. It was found that the BADGE surface significantly restructured upon moisture exposure while the BDDGE surface did not, showing that BADGE adhesives may be more prone to moisture-induced delamination. Lastly, although surface structure can give some insight into adhesion, buried interfacial structures more directly correspond to adhesion properties of polymers. SFG was used to study buried interfaces between deuterated polystyrene (d-PS) and the epoxies before and after moisture exposure. It was shown that moisture exposure acted to disorder the buried interfaces, most likely due to swelling. These results correlated with lap shear adhesion testing showing a decrease in adhesion strength after moisture exposure. The presented work showed that surface and interfacial structures can be correlated to adhesive strength and may be helpful in understanding and designing optimized epoxy underfill adhesives.

A modified potential for HO2 with spectroscopic accuracy

NASA Astrophysics Data System (ADS)

Brandão, João; Rio, Carolina M. A.; Tennyson, Jonathan

2009-04-01

Seven ground state potential energy surfaces for the hydroperoxyl radical are compared. The potentials were determined from either high-quality ab initio calculations, fits to spectroscopic data, or a combination of the two approaches. Vibration-rotation calculations are performed on each potential and the results compared with experiment. None of the available potentials is entirely satisfactory although the best spectroscopic results are obtained using the Morse oscillator rigid bender internal dynamics potential [Bunker et al., J. Mol. Spectrosc. 155, 44 (1992)]. We present modifications of the double many-body expansion IV potential of Pastrana et al. [J. Chem. Phys. 94, 8093 (1990)]. These new potentials reproduce the observed vibrational levels and observed vibrational levels and rotational constants, respectively, while preserving the good global properties of the original potential.

Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential energy surface for FH2

NASA Technical Reports Server (NTRS)

Lynch, Gillian C.; Steckler, Rozeanne; Varandas, Antonio J. C.; Truhlar, Donald G.; Schwenke, David W.

1991-01-01

New ab initio results and a double many-body expansion formalism have been used to parameterize a new FH2 potential energy surface with improved properties near the saddle point and in the region of long-range attraction. The functional form of the new surface includes dispersion forces by a double many-body expansion. Stationary point properties for the new surface are calculated along with the product-valley barrier maxima of vibrationally adiabatic potential curves for F + H2 - HF(nu-prime = 3) + H, F + HD - HF(nu-prime = 3) + D, and F + D2 - DF(nu-prime = 4) + D. The new surface should prove useful for studying the effect on dynamics of a low, early barrier with a wide, flat bend potential.

Probing and controlling terahertz-driven structural dynamics with surface sensitivity

DOE PAGES

Bowlan, Pamela Renee; Bowlan, J.; Trugman, S. A.; ...

2017-03-17

Intense, single-cycle terahertz (THz) pulses are powerful tools to understand and control material properties through low-energy resonances, such as phonons. Combining this with optical second harmonic generation (SHG) makes it possible to observe the resulting ultrafast structural changes with surface sensitivity. This makes SHG an ideal method to probe phonon dynamics in topological insulators (TI), materials with unique surface transport properties. Here, we resonantly excite a phonon mode in the TI Bi 2Se 3with THz pulses and use SHG to separate the resulting symmetry changes at the surface from the bulk. Furthermore, we coherently control the lattice vibrations with amore » pair of THz pulses. Lastly, our work demonstrates a versatile, table-top tool to probe and control phonon dynamics in a range of systems, particularly at surfaces and interfaces.« less

Vertically aligned carbon nanotube arrays as thermal interface material for vibrational structure of piezoelectric transformer

NASA Astrophysics Data System (ADS)

Chen, Lie; Ju, Bin; Feng, Zhihua; Zhao, Yang

2018-07-01

The application and characterization of thermal interface material (TIM) for vibrational structures is investigated in this paper. The vibrating feature during the operation requires unique solution for its thermal management, since the connection between the device and heat dissipater should be able to conduct heat efficiently and impose minimum constraint onto the vibration simultaneously. As a typical vibrational device, piezoelectric transformers (PTs) are discussed in this paper. The PTs have urgent demands for thermal dissipation since their power conversion efficiency decrease rapidly with the rising temperature. A novel method by applying vertically aligned carbon nanotube (VACNT) arrays to the interface between PT and heat dissipater is presented to enhance the performance of piezoelectric transformers. VACNT arrays are one of the excellent TIMs. It can directly establish thermal contact between two surfaces by van der Waals’ forces. In addition, the unique anisotropic character of CNT arrays provides enough flexibility to accommodate the vibration during the operation. Different configurations of TIMs are compared with each other in this work, including CNT arrays, tape of polypropylene (PP) membrane and without heat transfer structure (HTS). The results indicate that the temperature rise is lowest and the efficiency is highest at the same power density while CNT arrays served as the TIM. Almost no significant fretting and wearing damage occurred on PT electrode surface with CNT arrays TIM even after working continuously for 120 days. Meanwhile, the thermo-physical properties of CNT arrays at contact interface are measured by optical transient thermo-reflectance technique.

Elucidating the Role of Many-Body Forces in Liquid Water. I. Simulations of Water Clusters on the VRT (ASP-W) Potential Surfaces

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

Goldman, N; Saykally, R J

We test the new VRT(ASP-W)II and VRT(ASP-W)III potentials by employing Diffusion Quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials are fits of the highly detailed ASP-W ab initio potential to (D{sub 2}O){sub 2} microwave and far-IR data, and along with the SAPT5s potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compare to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)II and the spectroscopically ''tuned'' SAPT5st (with N-body induction included) accurately reproduce themore » vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispension are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.« less

Experiments on Ultrasonic Lubrication Using a Piezoelectrically-assisted Tribometer and Optical Profilometer

PubMed Central

Dong, Sheng; Dapino, Marcelo

2015-01-01

Friction and wear are detrimental to engineered systems. Ultrasonic lubrication is achieved when the interface between two sliding surfaces is vibrated at a frequency above the acoustic range (20 kHz). As a solid-state technology, ultrasonic lubrication can be used where conventional lubricants are unfeasible or undesirable. Further, ultrasonic lubrication allows for electrical modulation of the effective friction coefficient between two sliding surfaces. This property enables adaptive systems that modify their frictional state and associated dynamic response as the operating conditions change. Surface wear can also be reduced through ultrasonic lubrication. We developed a protocol to investigate the dependence of friction force reduction and wear reduction on the linear sliding velocity between ultrasonically lubricated surfaces. A pin-on-disc tribometer was built which differs from commercial units in that a piezoelectric stack is used to vibrate the pin at 22 kHz normal to the rotating disc surface. Friction and wear metrics including effective friction force, volume loss, and surface roughness are measured without and with ultrasonic vibrations at a constant pressure of 1 to 4 MPa and three different sliding velocities: 20.3, 40.6, and 87 mm/sec. An optical profilometer is utilized to characterize the wear surfaces. The effective friction force is reduced by 62% at 20.3 mm/sec. Consistently with existing theories for ultrasonic lubrication, the percent reduction in friction force diminishes with increasing speed, down to 29% friction force reduction at 87 mm/sec. Wear reduction remains essentially constant (49%) at the three speeds considered. PMID:26436691

A detailed study of intermolecular interactions, electronic and vibrational properties of the metal complex bis(uracilato)diammine copper(ii) dihydrate

NASA Astrophysics Data System (ADS)

Gramajo Feijoo, M.; Fernández-Liencres, M. P.; Gil, D. M.; Gómez, M. I.; Ben Altabef, A.; Navarro, A.; Tuttolomondo, M. E.

2018-03-01

Density Functional Theory (DFT) calculations were performed with the aim of investigating the vibrational, electronic and structural properties of [Cu(uracilato-N1)2 (NH3)2]ṡ2H2O complex. The IR and Raman spectra were recorded leading to a complete analysis of the normal modes of vibration of the metal complex. A careful study of the intermolecular interactions observed in solid state was performed by using the Hirshfeld surface analysis and their associated 2D fingerprint plots. The results indicated that the crystal packing is stabilized by Nsbnd H⋯O hydrogen bonds and π-stacking interactions. In addition, Csbnd H···π interactions were also observed. Time-dependent density functional theory (TD-DFT) calculations revealed that all the low-lying electronic states correspond to a mixture of intraligand charge transfer (ILCT) and ligand-to-metal charge transfer (LMCT) transitions. Finally, Natural Bond Orbital (NBO) and Atoms in Molecules (AIM) analysis were performed to shed light on the intermolecular interactions in the coordination sphere.

Validation of Methods to Predict Vibration of a Panel in the Near Field of a Hot Supersonic Rocket Plume

NASA Technical Reports Server (NTRS)

Bremner, P. G.; Blelloch, P. A.; Hutchings, A.; Shah, P.; Streett, C. L.; Larsen, C. E.

2011-01-01

This paper describes the measurement and analysis of surface fluctuating pressure level (FPL) data and vibration data from a plume impingement aero-acoustic and vibration (PIAAV) test to validate NASA s physics-based modeling methods for prediction of panel vibration in the near field of a hot supersonic rocket plume. For this test - reported more fully in a companion paper by Osterholt & Knox at 26th Aerospace Testing Seminar, 2011 - the flexible panel was located 2.4 nozzle diameters from the plume centerline and 4.3 nozzle diameters downstream from the nozzle exit. The FPL loading is analyzed in terms of its auto spectrum, its cross spectrum, its spatial correlation parameters and its statistical properties. The panel vibration data is used to estimate the in-situ damping under plume FPL loading conditions and to validate both finite element analysis (FEA) and statistical energy analysis (SEA) methods for prediction of panel response. An assessment is also made of the effects of non-linearity in the panel elasticity.

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.

Molecular plasmonics: The role of rovibrational molecular states in exciton-plasmon materials under strong-coupling conditions

NASA Astrophysics Data System (ADS)

Sukharev, Maxim; Charron, Eric

2017-03-01

We extend the model of exciton-plasmon materials to include a rovibrational structure of molecules using wave-packet propagations on electronic potential energy surfaces. Our model replaces conventional two-level emitters with more complex molecules, allowing us to examine the influence of alignment and vibrational dynamics on strong coupling with surface plasmon-polaritons. We apply the model to a hybrid system comprising a thin layer of molecules placed on top of a periodic array of slits. Rigorous simulations are performed for two types of molecular systems described by vibrational bound-bound and bound-continuum electronic transitions. Calculations reveal new features in transmission, reflection, and absorption spectra, including the observation of significantly higher values of the Rabi splitting and vibrational patterns clearly seen in the corresponding spectra. We also examine the influence of anisotropic initial conditions on optical properties of hybrid materials, demonstrating that the optical response of the system is significantly affected by an initial prealignment of the molecules. Our work demonstrates that prealigned molecules could serve as an efficient probe for the subdiffraction characterization of the near-field near metal interfaces.

Properties of the gold-sulphur interface: from self-assembled monolayers to clusters

NASA Astrophysics Data System (ADS)

Bürgi, Thomas

2015-09-01

The gold-sulphur interface of self-assembled monolayers (SAMs) was extensively studied some time ago. More recently tremendous progress has been made in the preparation and characterization of thiolate-protected gold clusters. In this feature article we address different properties of the two systems such as their structure, the mobility of the thiolates on the surface and other dynamical aspects, the chirality of the structures and characteristics related to it and their vibrational properties. SAMs and clusters are in the focus of different communities that typically use different experimental approaches to study the respective systems. However, it seems that the nature of the Au-S interfaces in the two cases is quite similar. Recent single crystal X-ray structures of thiolate-protected gold clusters reveal staple motifs characterized by gold ad-atoms sandwiched between two sulphur atoms. This finding contradicts older work on SAMs. However, newer studies on SAMs also reveal ad-atoms. Whether this finding can be generalized remains to be shown. In any case, more and more studies highlight the dynamic nature of the Au-S interface, both on flat surfaces and in clusters. At temperatures slightly above ambient thiolates migrate on the gold surface and on clusters. Evidence for desorption of thiolates at room temperature, at least under certain conditions, has been demonstrated for both systems. The adsorbed thiolate can lead to chirality at different lengths scales, which has been shown both on surfaces and for clusters. Chirality emerges from the organization of the thiolates as well as locally at the molecular level. Chirality can also be transferred from a chiral surface to an adsorbate, as evidenced by vibrational spectroscopy.

Properties of the gold-sulphur interface: from self-assembled monolayers to clusters.

PubMed

Bürgi, Thomas

2015-10-14

The gold-sulphur interface of self-assembled monolayers (SAMs) was extensively studied some time ago. More recently tremendous progress has been made in the preparation and characterization of thiolate-protected gold clusters. In this feature article we address different properties of the two systems such as their structure, the mobility of the thiolates on the surface and other dynamical aspects, the chirality of the structures and characteristics related to it and their vibrational properties. SAMs and clusters are in the focus of different communities that typically use different experimental approaches to study the respective systems. However, it seems that the nature of the Au-S interfaces in the two cases is quite similar. Recent single crystal X-ray structures of thiolate-protected gold clusters reveal staple motifs characterized by gold ad-atoms sandwiched between two sulphur atoms. This finding contradicts older work on SAMs. However, newer studies on SAMs also reveal ad-atoms. Whether this finding can be generalized remains to be shown. In any case, more and more studies highlight the dynamic nature of the Au-S interface, both on flat surfaces and in clusters. At temperatures slightly above ambient thiolates migrate on the gold surface and on clusters. Evidence for desorption of thiolates at room temperature, at least under certain conditions, has been demonstrated for both systems. The adsorbed thiolate can lead to chirality at different lengths scales, which has been shown both on surfaces and for clusters. Chirality emerges from the organization of the thiolates as well as locally at the molecular level. Chirality can also be transferred from a chiral surface to an adsorbate, as evidenced by vibrational spectroscopy.

Vortex Flows in the Liquid Layer and Droplets on a Vibrating Flexible Plate

NASA Astrophysics Data System (ADS)

Aleksandrov, Vladimir; Kopysov, Sergey; Tonkov, Leonid

2018-02-01

In certain conditions, in the layers and droplets of a liquid on a vibrating rectangular flexible plate, vortex flows are formed simultaneously with the excitation of capillary oscillations on the free surface of the liquid layers and droplets. Capillary oscillations in the form of two-dimensional standing waves form Faraday ripples on the free surface of the liquid layer. On the surface of the vibrating droplets, at the excitation of capillary oscillations a light spot reflected from a spotlight source moves along a trajectory in the form of a Lissajous figure observed with a microscope. When vortex flows visualized with graphite microparticles appear in the layer and droplets of a transparent liquid, the trajectory of the light spot on the layer and droplet surface is a two-dimensional trajectory in the form of an ellipse or a saddle. This indicates that the generation of the vortex flows in a liquid at vibrations is due to capillary oscillations in the orthogonally related directions. In the liquid layer and droplets on the surface of the flexible plate, the vibrations of which are generated by bending vibrations, the vortex flows appear due to the plate vibrations and the capillary oscillations of the surface of a layer or a droplet of the liquid. On the free surface of the liquid, the capillary waves, which are parametrically excited by the plate bending vibrations, are additionally modulated by the same bending vibrations in the transverse direction.

Size-dependent characterization of embedded Ge nanocrystals: Structural and thermal properties

NASA Astrophysics Data System (ADS)

Araujo, L. L.; Giulian, R.; Sprouster, D. J.; Schnohr, C. S.; Llewellyn, D. J.; Kluth, P.; Cookson, D. J.; Foran, G. J.; Ridgway, M. C.

2008-09-01

A combination of conventional and synchrotron-based techniques has been used to characterize the size-dependent structural and thermal properties of Ge nanocrystals (NCs) embedded in a silica (a-SiO2) matrix. Ge NC size distributions with four different diameters ranging from 4.0 to 9.0 nm were produced by ion implantation and thermal annealing as characterized with small-angle x-ray scattering and transmission electron microscopy. The NCs were well represented by the superposition of bulklike crystalline and amorphous environments, suggesting the formation of an amorphous layer separating the crystalline NC core and the a-SiO2 matrix. The amorphous fraction was quantified with x-ray-absorption near-edge spectroscopy and increased as the NC diameter decreased, consistent with the increase in surface-to-volume ratio. The structural parameters of the first three nearest-neighbor shells were determined with extended x-ray-absorption fine-structure (EXAFS) spectroscopy and evolved linearly with inverse NC diameter. Specifically, increases in total disorder, interatomic distance, and the asymmetry in the distribution of distances were observed as the NC size decreased, demonstrating that finite-size effects govern the structural properties of embedded Ge NCs. Temperature-dependent EXAFS measurements in the range of 15-300 K were employed to probe the mean vibrational frequency and the variation of the interatomic distance distribution (mean value, variance, and asymmetry) with temperature for all NC distributions. A clear trend of increased stiffness (higher vibrational frequency) and decreased thermal expansion with decreasing NC size was evident, confirming the close relationship between the variation of structural and thermal/vibrational properties with size for embedded Ge NCs. The increase in surface-to-volume ratio and the presence of an amorphous Ge layer separating the matrix and crystalline NC core are identified as the main factors responsible for the observed behavior, with the surrounding a-SiO2 matrix also contributing to a lesser extent. Such results are compared to previous reports and discussed in terms of the influence of the surface-to-volume ratio in objects of nanometer dimensions.

Vibrational spectroscopic and structural investigations on fullerene: A DFT approach

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

Christy, P. Anto; Premkumar, S.; Asath, R. Mohamed

2016-05-06

The molecular structure of fullerene (C{sub 60}) molecule was optimized by the DFT/B3LYP method with 6-31G and 6-31G(d,p) basis sets using Gaussian 09 program. The vibrational frequencies were calculated for the optimized molecular structure of the molecule. The calculated vibrational frequencies confirm that the molecular structure of the molecule was located at the minimum energy potential energy surface. The calculated vibrational frequencies were assigned on the basis of functional group analysis and also confirmed using the GaussView 05 software. The frontier molecular orbitals analysis was carried out. The FMOs related molecular properties were predicted. The higher ionization potential, higher electronmore » affinity, higher softness, lower band gap energy and lower hardness values were obtained, which confirm that the fullerene molecule has a higher molecular reactivity. The Mulliken atomic charge distribution of the molecule was also calculated. Hence, these results play an important role due to its potential applications as drug delivery devices.« less

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.

Apparatus for measuring surface movement of an object that is subjected to external vibrations

DOEpatents

Kotidis, Petros A.; Woodroffe, Jaime A.; Rostler, Peter S.

1997-01-01

A system for non-destructively measuring an object and controlling industrial processes in response to the measurement is disclosed in which an impulse laser generates a plurality of sound waves over timed increments in an object. A polarizing interferometer is used to measure surface movement of the object caused by the sound waves and sensed by phase shifts in the signal beam. A photon multiplier senses the phase shift and develops an electrical signal. A signal conditioning arrangement modifies the electrical signals to generate an average signal correlated to the sound waves which in turn is correlated to a physical or metallurgical property of the object, such as temperature, which property may then be used to control the process. External, random vibrations of the workpiece are utilized to develop discernible signals which can be sensed in the interferometer by only one photon multiplier. In addition the interferometer includes an arrangement for optimizing its sensitivity so that movement attributed to various waves can be detected in opaque objects. The interferometer also includes a mechanism for sensing objects with rough surfaces which produce speckle light patterns. Finally the interferometer per se, with the addition of a second photon multiplier is capable of accurately recording beam length distance differences with only one reading.

Method and apparatus for measuring surface movement of a solid object that is subjected to external vibrations

DOEpatents

Schultz, Thomas J.; Kotidis, Petros A.; Woodroffe, Jaime A.; Rostler, Peter S.

1995-01-01

A system for non-destructively measuring an object and controlling industrial processes in response to the measurement is disclosed in which an impulse laser generates a plurality of sound waves over timed increments in an object. A polarizing interferometer is used to measure surface movement of the object caused by the sound waves and sensed by phase shifts in the signal beam. A photon multiplier senses the phase shift and develops an electrical signal. A signal conditioning arrangement modifies the electrical signals to generate an average signal correlated to the sound waves which in turn is correlated to a physical or metallurgical property of the object, such as temperature, which property may then be used to control the process. External, random vibrations of the workpiece are utilized to develop discernible signals which can be sensed in the interferometer by only one photon multiplier. In addition the interferometer includes an arrangement for optimizing its sensitivity so that movement attributed to various waves can be detected in opaque objects. The interferometer also includes a mechanism for sensing objects with rough surfaces which produce speckle light patterns. Finally the interferometer per se, with the addition of a second photon multiplier is capable of accurately recording beam length distance differences with only one reading.

Method and apparatus for measuring surface movement of a solid object that is subjected to external vibrations

DOEpatents

Schultz, T.J.; Kotidis, P.A.; Woodroffe, J.A.; Rostler, P.S.

1995-04-25

A system for non-destructively measuring an object and controlling industrial processes in response to the measurement is disclosed in which an impulse laser generates a plurality of sound waves over timed increments in an object. A polarizing interferometer is used to measure surface movement of the object caused by the sound waves and sensed by phase shifts in the signal beam. A photon multiplier senses the phase shift and develops an electrical signal. A signal conditioning arrangement modifies the electrical signals to generate an average signal correlated to the sound waves which in turn is correlated to a physical or metallurgical property of the object, such as temperature, which property may then be used to control the process. External, random vibrations of the workpiece are utilized to develop discernible signals which can be sensed in the interferometer by only one photon multiplier. In addition the interferometer includes an arrangement for optimizing its sensitivity so that movement attributed to various waves can be detected in opaque objects. The interferometer also includes a mechanism for sensing objects with rough surfaces which produce speckle light patterns. Finally the interferometer per se, with the addition of a second photon multiplier is capable of accurately recording beam length distance differences with only one reading. 38 figs.

Apparatus for measuring surface movement of an object that is subjected to external vibrations

DOEpatents

Kotidis, P.A.; Woodroffe, J.A.; Rostler, P.S.

1997-04-22

A system for non-destructively measuring an object and controlling industrial processes in response to the measurement is disclosed in which an impulse laser generates a plurality of sound waves over timed increments in an object. A polarizing interferometer is used to measure surface movement of the object caused by the sound waves and sensed by phase shifts in the signal beam. A photon multiplier senses the phase shift and develops an electrical signal. A signal conditioning arrangement modifies the electrical signals to generate an average signal correlated to the sound waves which in turn is correlated to a physical or metallurgical property of the object, such as temperature, which property may then be used to control the process. External, random vibrations of the workpiece are utilized to develop discernible signals which can be sensed in the interferometer by only one photon multiplier. In addition the interferometer includes an arrangement for optimizing its sensitivity so that movement attributed to various waves can be detected in opaque objects. The interferometer also includes a mechanism for sensing objects with rough surfaces which produce speckle light patterns. Finally the interferometer per se, with the addition of a second photon multiplier is capable of accurately recording beam length distance differences with only one reading. 38 figs.

Measurements of stiff-material compliance on the nanoscale using ultrasonic force microscopy

NASA Astrophysics Data System (ADS)

Dinelli, F.; Biswas, S. K.; Briggs, G. A. D.; Kolosov, O. V.

2000-05-01

Ultrasonic force microscopy (UFM) was introduced to probe nanoscale mechanical properties of stiff materials. This was achieved by vibrating the sample far above the first resonance of the probing atomic force microscope cantilever where the cantilever becomes dynamically rigid. By operating UFM at different set force values, it is possible to directly measure the absolute values of the tip-surface contact stiffness. From this an evaluation of surface elastic properties can be carried out assuming a suitable solid-solid contact model. In this paper we present curves of stiffness as a function of the normal load in the range of 0-300 nN. The dependence of stiffness on the relative humidity has also been investigated. Materials with different elastic constants (such as sapphire lithium fluoride, and silicon) have been successfully differentiated. Continuum mechanics models cannot however explain the dependence of stiffness on the normal force and on the relative humidity. In this high-frequency regime, it is likely that viscous forces might play an important role modifying the tip-surface interaction. Plastic deformation might also occur due to the high strain rates applied when ultrasonically vibrating the sample. Another possible cause of these discrepancies might be the presence of water in between the two bodies in contact organizing in a solidlike way and partially sustaining the load.

Characterizing interstate vibrational coherent dynamics of surface adsorbed catalysts by fourth-order 3D SFG spectroscopy

NASA Astrophysics Data System (ADS)

Li, Yingmin; Wang, Jiaxi; Clark, Melissa L.; Kubiak, Clifford P.; Xiong, Wei

2016-04-01

We report the first fourth-order 3D SFG spectroscopy of a monolayer of the catalyst Re(diCN-bpy)(CO)3Cl on a gold surface. Besides measuring the vibrational coherences of single vibrational modes, the fourth-order 3D SFG spectrum also measures the dynamics of interstate coherences and vibrational coherences states between two vibrational modes. By comparing the 3D SFG to the corresponding 2D and third-order 3D IR spectroscopy of the same molecules in solution, we found that the interstate coherences exist in both liquid and surface systems, suggesting that the interstate coherence is not disrupted by surface interactions. However, by analyzing the 3D spectral lineshape, we found that the interstate coherences also experience non-negligible homogenous dephasing dynamics that originate from surface interactions. This unique ability of determining interstate vibrational coherence dynamics of the molecular monolayer can help in understanding of how energy flows within surface catalysts and other molecular monolayers.

Deformation of Fluid Column by Action of Axial Vibration and Some Aspects of High-Rate Thermocapillary Convection

NASA Technical Reports Server (NTRS)

Feonychev, Alexander I.; Kalachinskaya, Irina S.; Pokhilko, Victor I.

1996-01-01

The deformation of the fluid column by an action of a low-frequency vibration is considered. It is shown that behavior of the free fluid surface depends on the frequency of applied vibration and its amplitude. In the area of very low frequencies when fluid has time to comment on travel of bounding solid walls limiting column, the harmonical oscillations of free surface with given frequency are observed. With increase of vibration frequency the steady-state relief on free fluid surface is formed. If the amplitude of vibration is very small and the frequency corresponding to the first peak in the vibration spectrum on the Mir orbital station, the deformation of free surface tends to zero. Fluid flow induced thermocapillary effect on deformed free surface is more unstable as in the case of smooth cylindrical surface. It was shown that width of heating zone affects very essentially the flow pattern and transition to oscillatory regime of thermocapillary convection.

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.

Quantification of Acute Vocal Fold Epithelial Surface Damage with Increasing Time and Magnitude Doses of Vibration Exposure

PubMed Central

Kojima, Tsuyoshi; Van Deusen, Mark; Jerome, W. Gray; Garrett, C. Gaelyn; Sivasankar, M. Preeti; Novaleski, Carolyn K.; Rousseau, Bernard

2014-01-01

Because the vocal folds undergo repeated trauma during continuous cycles of vibration, the epithelium is routinely susceptible to damage during phonation. Excessive and prolonged vibration exposure is considered a significant predisposing factor in the development of vocal fold pathology. The purpose of the present study was to quantify the extent of epithelial surface damage following increased time and magnitude doses of vibration exposure using an in vivo rabbit phonation model. Forty-five New Zealand white breeder rabbits were randomized to nine groups and received varying phonation time-doses (30, 60, or 120 minutes) and magnitude-doses (control, modal intensity phonation, or raised intensity phonation) of vibration exposure. Scanning electron microscopy and transmission electron microscopy was used to quantify the degree of epithelial surface damage. Results revealed a significant reduction in microprojection density, microprojection height, and depth of the epithelial surface with increasing time and phonation magnitudes doses, signifying increased epithelial surface damage risk with excessive and prolonged vibration exposure. Destruction to the epithelial cell surface may provide significant insight into the disruption of cell function following prolonged vibration exposure. One important goal achieved in the present study was the quantification of epithelial surface damage using objective imaging criteria. These data provide an important foundation for future studies of long-term tissue recovery from excessive and prolonged vibration exposure. PMID:24626217

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

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.

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.

Vibrotactile Compliance Feedback for Tangential Force Interaction.

PubMed

Heo, Seongkook; Lee, Geehyuk

2017-01-01

This paper presents a method to generate a haptic illusion of compliance using a vibrotactile actuator when a tangential force is applied to a rigid surface. The novel method builds on a conceptual compliance model where a physical object moves on a textured surface in response to a tangential force. The method plays vibration patterns simulating friction-induced vibrations as an applied tangential force changes. We built a prototype consisting of a two-dimensional tangential force sensor and a surface transducer to test the effectiveness of the model. Participants in user experiments with the prototype perceived the rigid surface of the prototype as a moving, rubber-like plate. The main findings of the experiments are: 1) the perceived stiffness of a simulated material can be controlled by controlling the force-playback transfer function, 2) its perceptual properties such as softness and pleasantness can be controlled by changing friction grain parameters, and 3) the use of the vibrotactile compliance feedback reduces participants' workload including physical demand and frustration while performing a force repetition task.

Vibration measurement by atomic force microscopy with laser readout

NASA Astrophysics Data System (ADS)

Snitka, Valentinas J.; Mizariene, Vida; Kalinauskas, Margiris; Lucinskas, Paulius

1998-06-01

Micromachined cantilever beams are widely used for different microengineering and nanotechnology actuators and sensors applications. The micromechanical cantilever tip-based data storage devices with reading real data at the rates exceeding 1Mbit/s have been demonstrated. The vibrational noise spectrum of a cantilever limits the data storage resolution. Therefore the possibility to measure the microvibrations and acoustic fields in different micromachined devices are of great interest. We describe a method to study a micromechanical cantilever and surface vibrations based on laser beam deflection measurements. The influence of piezoelectric plate vibrations and the tip- surface contact condition on the cantilever vibrations were investigated in the frequency range of 1-200 kHz. The experiments were performed using the measurement results. The V-shaped cantilevers exited by the normal vibrations due to the non-linearity at the tip-surface contact vibrates with a complex motion and has a lateral vibration mode coupled with normal vibration mode. The possibility to use laser deflection technique for the vibration measurements in micromachined structures with nano resolution is shown.

Tutorial: Novel properties of defects in semiconductors revealed by their vibrational spectra

NASA Astrophysics Data System (ADS)

Stavola, Michael; Fowler, W. Beall

2018-04-01

This is an introductory survey of the vibrational spectroscopy of defects in semiconductors that contain light-mass elements. The capabilities of vibrational spectroscopy for the identification of defects, the determination of their microscopic structures, and their dynamics are illustrated by a few examples. Several additional examples are discussed, with a focus on defects with properties not obviously accessible by vibrational spectroscopy, such as the diffusivity of an impurity, the negative U ordering of electronic levels, and the time constant for a nuclear-spin flip. These novel properties have, nonetheless, been revealed by vibrational spectra and their interpretation by theory.

Evaluation of the vibration attenuation properties of an air-inflated cushion with two different heavy machinery seats in multi-axis vibration environments including jolts.

PubMed

Ji, Xiaoxu; Eger, Tammy R; Dickey, James P

2017-03-01

Seats and cushions can attenuate whole-body vibration (WBV) exposures and minimize health risks for heavy machine operators. We successfully developed neural network (NN) algorithms to identify the vibration attenuation properties for four different seating conditions (seat/cushion combinations), and implemented each of the NN models to predict the equivalent daily exposure A(8) values for various vehicles in the forestry and mining environments. We also evaluated the performance of the new prototype No-Jolt™ air-inflated cushion and the original cushion of each seat with jolt exposures. We observed that the air cushion significantly improved the vibration attenuation properties of the seat that initially had good performance, but not for the seat that had relatively poor vibration attenuation properties. In addition, operator's anthropometrics and sex influenced the performance of the air-inflated cushion when the vibration environment included jolt exposures. Copyright © 2016 Elsevier Ltd. All rights reserved.

New vibration-assisted magnetic abrasive polishing (VAMAP) method for microstructured surface finishing.

PubMed

Guo, Jiang; Kum, Chun Wai; Au, Ka Hing; Tan, Zhi'En Eddie; Wu, Hu; Liu, Kui

2016-06-13

In order to polish microstructured surface without deteriorating its profile, we propose a new vibration-assisted magnetic abrasive polishing (VAMAP) method. In this method, magnetic force guarantees that the magnetic abrasives can well contact the microstructured surface and access the corners of microstructures while vibration produces a relative movement between microstructures and magnetic abrasives. As the vibration direction is parallel to the microstructures, the profile of the microstructures will not be deteriorated. The relation between vibration and magnetic force was analyzed and the feasibility of this method was experimentally verified. The results show that after polishing, the surface finish around microstructures was significantly improved while the profile of microstructures was well maintained.

PREFACE: Vibrations at surfaces Vibrations at surfaces

NASA Astrophysics Data System (ADS)

Rahman, Talat S.

2011-12-01

This special issue is dedicated to the phenomenon of vibrations at surfaces—a topic that was indispensible a couple of decades ago, since it was one of the few phenomena capable of revealing the nature of binding at solid surfaces. For clean surfaces, the frequencies of modes with characteristic displacement patterns revealed how surface geometry, as well as the nature of binding between atoms in the surface layers, could be different from that in the bulk solid. Dispersion of the surface phonons provided further measures of interatomic interactions. For chemisorbed molecules on surfaces, frequencies and dispersion of the vibrational modes were also critical for determining adsorption sites. In other words, vibrations at surfaces served as a reliable means of extracting information about surface structure, chemisorption and overlayer formation. Experimental techniques, such as electron energy loss spectroscopy and helium-atom-surface scattering, coupled with infra-red spectroscopy, were continually refined and their resolutions enhanced to capture subtleties in the dynamics of atoms and molecules at surfaces. Theoretical methods, whether based on empirical and semi-empirical interatomic potential or on ab initio electronic structure calculations, helped decipher experimental observations and provide deeper insights into the nature of the bond between atoms and molecules in regions of reduced symmetry, as encountered on solid surfaces. Vibrations at surfaces were thus an integral part of the set of phenomena that characterized surface science. Dedicated workshops and conferences were held to explore the variety of interesting and puzzling features revealed in experimental and theoretical investigations of surface vibrational modes and their dispersion. One such conference, Vibrations at Surfaces, first organized by Harald Ibach in Juelich in 1980, continues to this day. The 13th International Conference on Vibrations at Surfaces was held at the University of Central Florida, Orlando, in March 2010. Several speakers at this meeting were invited to contribute to the special section in this issue. As is clear from the articles in this special section, the phenomenon of vibrations at surfaces continues to be a dynamic field of investigation. In fact, there is a resurgence of effort because the insights provided by surface dynamics are still fundamental to the development of an understanding of the microscopic factors that control surface structure formation, diffusion, reaction and structural stability. Examination of dynamics at surfaces thus complements and supplements the wealth of information that is obtained from real-space techniques such as scanning tunneling microscopy. Vibrational dynamics is, of course, not limited to surfaces. Surfaces are important since they provide immediate deviation from the bulk. They display how lack of symmetry can lead to new structures, new local atomic environments and new types of dynamical modes. Nanoparticles, large molecules and nanostructures of all types, in all kinds of local environments, provide further examples of regions of reduced symmetry and coordination, and hence display characteristic vibrational modes. Given the tremendous advance in the synthesis of a variety of nanostructures whose functionalization would pave the way for nanotechnology, there is even greater need to engage in experimental and theoretical techniques that help extract their vibrational dynamics. Such knowledge would enable a more complete understanding and characterization of these nanoscale systems than would otherwise be the case. The papers presented here provide excellent examples of the kind of information that is revealed by vibrations at surfaces. Vibrations at surface contents Poisoning and non-poisoning oxygen on Cu(410)L Vattuone, V Venugopal, T Kravchuk, M Smerieri, L Savio and M Rocca Modifying protein adsorption by layers of glutathione pre-adsorbed on Au(111)Anne Vallée, Vincent Humblot, Christophe Méthivier, Paul Dumas and Claire-Marie Pradier Relating temperature dependence of atom scattering spectra to surface corrugationW W Hayes and J R Manson Effects of the commensurability and disorder on friction for the system Xe/CuA Franchini, V Bortolani, G Santoro and K Xheka Switching ability of nitro-spiropyran on Au(111): electronic structure changes as a sensitive probe during a ring-opening reactionChristopher Bronner, Gunnar Schulze, Katharina J Franke, José Ignacio Pascual and Petra Tegeder High-resolution phonon study of the Ag(100) surfaceK L Kostov, S Polzin and W Widdra On the interpretation of IETS spectra of a small organic molecule Karina Morgenstern

Micro- and nano-structural details of a spider's filter for substrate vibrations: relevance for low-frequency signal transmission

PubMed Central

Erko, Maxim; Younes-Metzler, Osnat; Rack, Alexander; Zaslansky, Paul; Young, Seth L.; Milliron, Garrett; Chyasnavichyus, Marius; Barth, Friedrich G.; Fratzl, Peter; Tsukruk, Vladimir; Zlotnikov, Igor; Politi, Yael

2015-01-01

The metatarsal lyriform organ of the Central American wandering spider Cupiennius salei is its most sensitive vibration detector. It is able to sense a wide range of vibration stimuli over four orders of magnitude in frequency between at least as low as 0.1 Hz and several kilohertz. Transmission of the vibrations to the slit organ is controlled by a cuticular pad in front of it. While the mechanism of high-frequency stimulus transfer (above ca 40 Hz) is well understood and related to the viscoelastic properties of the pad's epicuticle, it is not yet clear how low-frequency stimuli (less than 40 Hz) are transmitted. Here, we study how the pad material affects the pad's mechanical properties and thus its role in the transfer of the stimulus, using a variety of experimental techniques, such as X-ray micro-computed tomography for three-dimensional imaging, X-ray scattering for structural analysis, and atomic force microscopy and scanning electron microscopy for surface imaging. The mechanical properties were investigated using scanning acoustic microscopy and nanoindentation. We show that large tarsal deflections cause large deformation in the distal highly hydrated part of the pad. Beyond this region, a sclerotized region serves as a supporting frame which resists the deformation and is displaced to push against the slits, with displacement values considerably scaled down to only a few micrometres. Unravelling the structural arrangement in such specialized structures may provide conceptual ideas for the design of new materials capable of controlling a technical sensor's specificity and selectivity, which is so typical of biological sensors. PMID:25631567

Micro- and nano-structural details of a spider's filter for substrate vibrations: relevance for low-frequency signal transmission.

PubMed

Erko, Maxim; Younes-Metzler, Osnat; Rack, Alexander; Zaslansky, Paul; Young, Seth L; Milliron, Garrett; Chyasnavichyus, Marius; Barth, Friedrich G; Fratzl, Peter; Tsukruk, Vladimir; Zlotnikov, Igor; Politi, Yael

2015-03-06

The metatarsal lyriform organ of the Central American wandering spider Cupiennius salei is its most sensitive vibration detector. It is able to sense a wide range of vibration stimuli over four orders of magnitude in frequency between at least as low as 0.1 Hz and several kilohertz. Transmission of the vibrations to the slit organ is controlled by a cuticular pad in front of it. While the mechanism of high-frequency stimulus transfer (above ca 40 Hz) is well understood and related to the viscoelastic properties of the pad's epicuticle, it is not yet clear how low-frequency stimuli (less than 40 Hz) are transmitted. Here, we study how the pad material affects the pad's mechanical properties and thus its role in the transfer of the stimulus, using a variety of experimental techniques, such as X-ray micro-computed tomography for three-dimensional imaging, X-ray scattering for structural analysis, and atomic force microscopy and scanning electron microscopy for surface imaging. The mechanical properties were investigated using scanning acoustic microscopy and nanoindentation. We show that large tarsal deflections cause large deformation in the distal highly hydrated part of the pad. Beyond this region, a sclerotized region serves as a supporting frame which resists the deformation and is displaced to push against the slits, with displacement values considerably scaled down to only a few micrometres. Unravelling the structural arrangement in such specialized structures may provide conceptual ideas for the design of new materials capable of controlling a technical sensor's specificity and selectivity, which is so typical of biological sensors.

Effects of surface topography and vibrations on wetting: Superhydrophobicity, icephobicity and corrosion resistance

NASA Astrophysics Data System (ADS)

Ramachandran, Rahul

Concrete and metallic materials are widely used in construction and water industry. The interaction of both these materials with water and ice (or snow) produces undesirable results and is therefore of interest. Water that gets absorbed into the pores of dry concrete expands on freezing and can lead to crack formation. Also, the ice accretion on concrete surfaces such as roadways can have disastrous consequence. Metallic components used in the water industry undergo corrosion due to contact with aqueous corrosive solutions. Therefore, it is desirable to make concrete water/ice-repellent, and to make metallic surfaces corrosion-resistant. Recent advances in micro/nanotechnology have made it possible to design functional micro/nanostructured surfaces with micro/nanotopography providing low adhesion. Some examples of such surfaces are superhydrophobic surfaces, which are extremely water repellent, and icephobic surfaces, which have low ice adhesion, repel incoming water droplets before freezing, or delay ice nucleation. This dissertation investigates the effects of surface micro/nanotopography and small amplitude fast vibrations on the wetting and adhesion of concrete with the goal of producing hydrophobic and icephobic concrete, and on the wetting of metallic surfaces to prevent corrosion. The relationship between surface micro/nanotopography and small fast vibrations is established using the method of separation of motions. Both these small scale effects can be substituted by an effective force or energy. The structure-property relationships in materials and surfaces are established. Both vibrations as well as surface micro/nanopatterns can affect wetting properties such as contact angle and surface free energy. Hydrophobic engineered cementitious composite samples are produced by controlling their surface topography and surface free energy. The surface topography is controlled by varying the concrete mixture composition. The surface free energy of concrete is lowered using a hydrophobic emulsion. The hydrophobic concrete samples were able to repel incoming water droplets as well as resist droplet pinning. Corrosion resistance is achieved in cast iron samples by rendering them superhydrophobic. The corrosion resistance of superhydrophobic surfaces with micro/nanotopography may be explained by the low effective contact area with the electrolyte. The experimental results matched the theoretical predictions based on surface roughness and wettability. The icephobicity of engineered cementitious composite samples is achieved by hydrophobization, by using coatings containing dielectric material (such as polyvinyl alcohol fibers), and by controlling the surface topography. Two aspects of the icephobicity of concrete, namely, the repulsion of incoming water droplets before freezing and the ice adhesion strength, are investigated experimentally. It is found that icephobic performance of concrete depends on these parameters --- the hydrophobic emulsion concentration, the polyvinyl alcohol fiber content, the water to cement ratio, and the sand to cement ratio. The potential for biomimetic icephobicity of thermogenic skunk cabbage plant is investigated, and it is found that the surface topography of its leaves can affect the heat transfer from the plant to the surrounding snow. The hierarchical microstructure of the leaf surface coupled with its high adhesion to water suggests the presence of an impregnated wetting state, which can minimize the heat loss. Thus functional materials and surfaces, such as hydrophobic and icephobic engineered cementitious composites and corrosion resistant metallic surfaces, can be produced by controlling the surface micro/nanotopography.

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.

Quantum mechanical and spectroscopic (FT-IR, 13C, 1H NMR and UV) investigations of 2-(5-(4-Chlorophenyl)-3-(pyridin-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole by DFT method

NASA Astrophysics Data System (ADS)

Diwaker

2014-07-01

The electronic, NMR, vibrational, structural properties of a new pyrazoline derivative: 2-(5-(4-Chlorophenyl)-3-(pyridine-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole has been studied using Gaussian 09 software package. Using VEDA 4 program we have reported the PED potential energy distribution of normal mode of vibrations of the title compound. We have also reported the 1H and 13C NMR chemical shifts of the title compound using B3LYP level of theory with 6-311++G(2d,2p) basis set. Using time dependent (TD-DFT) approach electronic properties such as HOMO and LUMO energies, electronic spectrum of the title compound has been studied and reported. NBO analysis and MEP surface mapping has also been calculated and reported using ab initio methods.

Conformational analysis, UV-VIS, MESP, NLO and NMR studies of 6-methoxy-1,2,3,4-tetrahydronaphthalene.

PubMed

Arivazhagan, M; Kavitha, R; Subhasini, V P

2014-07-15

The detailed HF and B3LYP/6-311++G(d,p) comparative studies on the complete FT-IR and FT-Raman spectra of 6-methoxy-1,2,3,4-tetrahydronaphthalene [MTHN] have been studied. In view of the special properties and uses, the present investigation has been undertaken to provide a satisfactorily vibrational analysis of 6-methoxy-1,2,3,4-tetrahydronaphthalene. Therefore, a thorough Raman, IR, molecular electrostatic potential (MESP), non-linear optical (NLO) properties, UV-VIS, HOMO-LUMO and NMR spectroscopic investigation are reported complemented by B3LYP theoretical predictions with basis set 6-311++G(d,p) to provide novel insight on vibrational assignments and conformational stability of MTHN. Potential energy surface scans (PES) of the CH3 group are undertaken to shed light on the rather complicated conformational interchanges in the compound under investigation. Copyright © 2014 Elsevier B.V. All rights reserved.

Varying whole body vibration amplitude differentially affects tendon and ligament structural and material properties

PubMed Central

Keller, Benjamin V.; Davis, Matthew L.; Thompson, William R.; Dahners, Laurence E.; Weinhold, Paul S.

2014-01-01

Whole Body Vibration (WBV) is becoming increasingly popular for helping to maintain bone mass and strengthening muscle. Vibration regimens optimized for bone maintenance often operate at hypogravity levels (<1 G) and regimens for muscle strengthening often employ hypergravity (>1 G) vibrations. The effect of vibratory loads on tendon and ligament properties is unclear though excessive vibrations may be injurious. Our objective was to evaluate how tendon gene expression and the mechanical/histological properties of tendon and ligament were affected in response to WBV in the following groups: no vibration, low vibration (0.3 G peak-to-peak), and high vibration (2 G peak-to-peak). Rats were vibrated for 20 min a day, 5 days a week, for 5 weeks. Upon sacrifice, the medial collateral ligament (MCL), patellar tendon (PT), and the Achilles Tendon (AT) were isolated with insertion sites intact. All tissues were tensile tested to determine structural and material properties or used for histology. Patellar tendon was also subjected to quantitative RT-PCR to evaluate expression of anabolic and catabolic genes. No differences in biomechanical data between the control and the low vibration groups were found. There was evidence of significant weakness in the MCL with high vibration, but no significant effect on the PT or AT. Histology of the MCL and PT showed a hypercellular tissue response and some fiber disorganization with high vibration. High vibration caused an increase in collagen expression and a trend for an increase in IGF-1 expression suggesting a potential anabolic response to prevent tendon overuse injury. PMID:23623311

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.

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

PubMed Central

2014-01-01

Summary Vibrational transitions contain some of the richest fingerprints of molecules and materials, providing considerable physicochemical information. Vibrational transitions can be characterized by different spectroscopies, and alternatively by several imaging techniques enabling to reach sub-microscopic spatial resolution. In a quest to always push forward the detection limit and to lower the number of needed vibrational oscillators to get a reliable signal or imaging contrast, surface plasmon resonances (SPR) are extensively used to increase the local field close to the oscillators. Another approach is based on maximizing the collective response of the excited vibrational oscillators through molecular coherence. Both features are often naturally combined in vibrational nonlinear optical techniques. In this frame, this paper reviews the main achievements of the two most common vibrational nonlinear optical spectroscopies, namely surface-enhanced sum-frequency generation (SE-SFG) and surface-enhanced coherent anti-Stokes Raman scattering (SE-CARS). They can be considered as the nonlinear counterpart and/or combination of the linear surface-enhanced infrared absorption (SEIRA) and surface-enhanced Raman scattering (SERS) techniques, respectively, which are themselves a branching of the conventional IR and spontaneous Raman spectroscopies. Compared to their linear equivalent, those nonlinear vibrational spectroscopies have proved to reach higher sensitivity down to the single molecule level, opening the way to astonishing perspectives for molecular analysis. PMID:25551056

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.

Evaluation of selected sidewalk pavement surfaces for vibration experienced by users of manual and powered wheelchairs.

PubMed

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

2004-01-01

Obstacles such as bumps, curb descents, and uneven driving surfaces cause vibrations that affect the wheelchair, and in turn, the wheelchair user. Chronic exposure can cause low-back pain, disk degeneration, and other harmful effects. Little research has been conducted to assess the vibrations experienced by wheelchair users. The purpose of this study was to conduct an evaluation of the vibration exposure during electric-powered wheelchair driving and mechanical energy requirements for manual wheelchair propulsion over selected sidewalk surfaces. The goal was to determine the criteria for a wheelchair-pedestrian access route that does not require excessive propulsive work or expose wheelchair users to potentially harmful vibrations. Ten unimpaired individuals participated in this study. Six sidewalk surfaces were tested. Measured variables included power of the acceleration per octave, mechanical work to propel over surfaces, peak acceleration, and frequency at which peak acceleration occurs. For both the manual and electric-powered wheelchair, at 1 m/s, significant differences were found in peak accelerations between the seat and footrest (P < 0.0001) and between the sidewalk surfaces (P = 0.004). The greatest risk for injury caused by shock and vibration exposure occurs at frequencies near the natural frequency of seated humans (4-15 Hz). The values for work required to propel over the surfaces tested were not statistically significantly different. Besides appearance and construction, the only distinguishing characteristic was surface roughness caused by the joints. When treating the poured concrete sidewalk as the standard, surfaces 2, 3, 5, and 6 compared most favorably in terms of vibration exposure, whereas surface 4 produced mixed results. Surfaces 2, 3, 5, and 6 yielded results that were similar to the poured concrete sidewalk and could be considered acceptable for wheelchair users. In conclusion, surfaces other than the traditional poured concrete can be used for pedestrian access routes without adding vibration exposure or reducing propulsion efficiency.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.

2014-09-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.

PubMed

Govindasamy, P; Gunasekaran, S; Ramkumaar, G R

2014-09-15

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1) respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

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.

Vibrational, spectroscopic, molecular docking and density functional theory studies on N-(5-aminopyridin-2-yl)acetamide

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Rekha, T. N.; Premkumar, S.; Mathavan, T.; Benial, A. Milton Franklin

2016-12-01

Conformational analysis was carried out for N-(5-aminopyridin-2-yl)acetamide (APA) molecule. The most stable, optimized structure was predicted by the density functional theory calculations using the B3LYP functional with cc-pVQZ basis set. The optimized structural parameters and vibrational frequencies were calculated. The experimental and theoretical vibrational frequencies were assigned and compared. Ultraviolet-visible spectrum was simulated and validated experimentally. The molecular electrostatic potential surface was simulated. Frontier molecular orbitals and related molecular properties were computed, which reveals that the higher molecular reactivity and stability of the APA molecule and further density of states spectrum was simulated. The natural bond orbital analysis was also performed to confirm the bioactivity of the APA molecule. Antidiabetic activity was studied based on the molecular docking analysis and the APA molecule was identified that it can act as a good inhibitor against diabetic nephropathy.

Simulation studies on structural and thermal properties of alkane thiol capped gold nanoparticles.

PubMed

Devi, J Meena

2017-06-01

The structural and thermal properties of the passivated gold nanoparticles were explored employing molecular dynamics simulation for the different surface coverage densities of the self-assembled monolayer (SAM) of alkane thiol. The structural properties of the monolayer protected gold nanoparticles such us overall shape, organization and conformation of the capping alkane thiol chains were found to be influenced by the capping density. The structural order of the thiol capped gold nanoparticles enhances with the increase in the surface coverage density. The specific heat capacity of the alkane thiol capped gold nanoparticles was found to increase linearly with the thiol coverage density. This may be attributed to the enhancement in the lattice vibrational energy. The present simulation results suggest, that the structural and thermal properties of the alkane thiol capped gold nanoparticles may be modified by the suitable selection of the SAM coverage density. Copyright © 2017 Elsevier Inc. All rights reserved.

The dynamic deformation of a layered viscoelastic medium under surface excitation

NASA Astrophysics Data System (ADS)

Aglyamov, Salavat R.; Wang, Shang; Karpiouk, Andrei B.; Li, Jiasong; Twa, Michael; Emelianov, Stanislav Y.; Larin, Kirill V.

2015-06-01

In this study the dynamic behavior of a layered viscoelastic medium in response to the harmonic and impulsive acoustic radiation force applied to its surface was investigated both theoretically and experimentally. An analytical solution for a layered viscoelastic compressible medium in frequency and time domains was obtained using the Hankel transform. A special incompressible case was considered to model soft biological tissues. To verify our theoretical model, experiments were performed using tissue-like gel-based phantoms with varying mechanical properties. A 3.5 MHz single-element focused ultrasound transducer was used to apply the radiation force at the surface of the phantoms. A phase-sensitive optical coherence tomography system was used to track the displacements of the phantom surface. Theoretically predicted displacements were compared with experimental measurements. The role of the depth dependence of the elastic properties of a medium in its response to an acoustic pulse at the surface was studied. It was shown that the low-frequency vibrations at the surface are more sensitive to the deep layers than high-frequency ones. Therefore, the proposed model in combination with spectral analysis can be used to evaluate depth-dependent distribution of the mechanical properties based on the measurements of the surface deformation.

Experimental study of heat transfer enhancement due to the surface vibrations in a flexible double pipe heat exchanger

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

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

PubMed

Kitamura, Tatsuya; Ohtani, Keisuke

2015-01-01

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

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

PubMed Central

Kitamura, Tatsuya; Ohtani, Keisuke

2015-01-01

This paper presents a method of measuring the vibration patterns on facial surfaces by using a scanning laser Doppler vibrometer (LDV). The surfaces of the face, neck, and body vibrate during phonation and, according to Titze (2001), these vibrations occur when aerodynamic energy is efficiently converted into acoustic energy at the glottis. A vocalist's vibration velocity patterns may therefore indicate his or her phonatory status or singing skills. LDVs enable laser-based non-contact measurement of the vibration velocity and displacement of a certain point on a vibrating object, and scanning LDVs permit multipoint measurements. The benefits of scanning LDVs originate from the facts that they do not affect the vibrations of measured objects and that they can rapidly measure the vibration patterns across planes. A case study is presented herein to demonstrate the method of measuring vibration velocity patterns with a scanning LDV. The objective of the experiment was to measure the vibration velocity differences between the modal and falsetto registers while three professional soprano singers sang sustained vowels at four pitch frequencies. The results suggest that there is a possibility that pitch frequency are correlated with vibration velocity. However, further investigations are necessary to clarify the relationships between vibration velocity patterns and phonation status and singing skills. PMID:26579054

Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups.

PubMed

McNellis, Erik R; Bronner, Christopher; Meyer, Jörg; Weinelt, Martin; Tegeder, Petra; Reuter, Karsten

2010-06-28

We present large-scale density-functional theory (DFT) calculations and temperature programmed desorption measurements to characterize the structural, energetic and vibrational properties of the functionalized molecular switch 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) adsorbed at Au(111). Particular emphasis is placed on exploring the accuracy of the semi-empirical dispersion correction approach to semi-local DFT (DFT-D) in accounting for the substantial van der Waals component in the surface bonding. In line with previous findings for benzene and pure azobenzene at coinage metal surfaces, DFT-D significantly overbinds the molecule, but seems to yield an accurate adsorption geometry as far as can be judged from the experimental data. Comparing the trans adsorption geometry of TBA and azobenzene at Au(111) reveals a remarkable insensitivity of the structural and vibrational properties of the -N[double bond, length as m-dash]N- moiety. This questions the established view of the role of the bulky tert-butyl-spacer groups for the switching of TBA in terms of a mere geometric decoupling of the photochemically active diazo-bridge from the gold substrate.

Vibrational spectroscopy, intramolecular CH⋯O interaction and conformational analysis of 2,5-dimethyl-benzyl benzoate

NASA Astrophysics Data System (ADS)

Viana, Rommel B.; Ribeiro, Gabriela L. O.; Valencia, Leidy J.; Varela, Jaldyr J. G.; Viana, Anderson B.; da Silva, Albérico B. F.; Moreno-Fuquen, Rodolfo

2016-12-01

The aim of this study was to report the spectroscopic and electronic properties of 2,5-dimethyl-benzyl benzoate. FT-IR and Raman vibrational spectral analyses were performed, while a computational approach was used to elucidate the vibrational frequency couplings. The electronic properties were predicted using the Density Functional Theory, while the G3MP2 method was employed in the thermochemical calculation. A conformational analysis, frontier orbitals, partial atomic charge distribution and the molecular electrostatic potential were also estimated. Concerning to the dihedral angles in the ester group, a conformational analysis showed a barrier energy of 10 kcal mol-1, while other small barriers (below 0.6 kcal mol-1) were predicted within the potential surface energy investigation. Insights into the relative stability among the different positions of methyl groups in the phenyl ring demonstrated that the energy gaps were lower than 1 kcal mol-1 among the regioisomers. In addition, the Quantum Theory of Atoms in Molecules (QTAIM) was used to understand the intramolecular CH⋯O interaction in the title compound, while various methodologies were applied in the atomic charge distribution to evaluate the susceptibility to the population method.

Synthesis, Hirshfeld surface analysis, laser damage threshold, third-order nonlinear optical property and DFT computation studies of Dichlorobis(DL-valine)zinc(II): A spectroscopic approach

NASA Astrophysics Data System (ADS)

Chitrambalam, S.; Manimaran, D.; Hubert Joe, I.; Rastogi, V. K.; Ul Hassan, Israr

2018-01-01

The organometallic crystal of Dichlorobis(DL-valine)zinc(II) was grown by solution growth method. The computed structural geometry, vibrational wavenumbers and UV-visible spectra were compared with experimental results. Hirshfeld surface map was used to locate electron density and the fingerprint plots percentages are responsible for the stabilization of intermolecular interactions in molecular crystal. The second-order hyperpolarizability value of the molecule was also calculated at density functional theory method. The surface resistance and third-order nonlinear optical property of the crystal were studied by laser induced surface damage threshold and Z-scan techniques, respectively using Nd:YAG laser with wavelength 532 nm. The open aperture result exhibits the reverse saturation absorption, which indicate that this material has potential candidate for optical limiting and optoelectronic applications.

Reduction of the coupling vibration between the bending vibrators of the frequency-change-type two-axis acceleration sensor

NASA Astrophysics Data System (ADS)

Sugawara, Sumio; Sasaki, Yoshifumi; Kudo, Subaru

2018-07-01

The frequency-change-type two-axis acceleration sensor uses a cross-type vibrator consisting of four bending vibrators. When coupling vibration exists between these four bending vibrators, the resonance frequency of each vibrator cannot be adjusted independently. In this study, methods of reducing the coupling vibration were investigated by finite-element analysis. A method of adjusting the length of the short arm of each vibrator was proposed for reducing the vibration. When piezoelectric ceramics were bonded to the single-sided surface of the vibrator, the method was not sufficient. Thus, the ceramics with the same dimensions were bonded to double-sided surfaces. As a result, a marked reduction was obtained in this case. Also, the linearity of the sensor characteristics was significantly improved in a small acceleration range. Accordingly, it was clarified that considering the symmetry along the thickness direction of the vibrator is very important.

Tribological Properties of Water-lubricated Rubber Materials after Modification by MoS2 Nanoparticles

PubMed Central

Dong, Conglin; Yuan, Chengqing; Wang, Lei; Liu, Wei; Bai, Xiuqin; Yan, Xinping

2016-01-01

Frictional vibration and noise caused by water-lubricated rubber stern tube bearings, which are generated under extreme conditions, severely threaten underwater vehicles’ survivability and concealment performance. This study investigates the effect of flaky and spherical MoS2 nanoparticles on tribological properties and damping capacity of water-lubricated rubber materials, with the aim of decreasing frictional noise. A CBZ-1 tribo-tester was used to conduct the sliding tests between rubber ring-discs and ZCuSn10Zn2 ring-discs with water lubrication. These materials’ typical mechanical properties were analysed and compared. Coefficients of friction (COFs), wear rates, and surface morphologies were evaluated. Frictional noise and critical velocities of generating friction vibration were examined to corroborate above analysis. Results showed that spherical MoS2 nanoparticles enhanced rubber material’s mechanical and tribological properties and, in turn, reduced the friction noise and critical velocity. Flaky MoS2 nanoparticles reduced COF but did not enhance their mechanical properties, i.e., the damping capacity, wear resistance property; thus, these nanoparticles did not reduce the critical velocity obviously, even though increased the frictional noise at high load. The knowledge gained in the present work will be useful for optimizing friction pairs under extreme conditions to decrease frictional noise of water-lubricated rubber stern tube bearings. PMID:27713573

On the vibration properties of composite materials and structures

NASA Astrophysics Data System (ADS)

Lu, Y. P.; Neilson, H. C.; Roscoe, A. J.

1993-01-01

In recent years, there has been a widespread assumption that composite materials and structures offer enhanced vibration and acoustic properties. This assumption has to be evaluated or validated. The objective of this article is to address the subject of vibration characteristics and the related force transmissibility properties of composite structures. For a given composite beam made of Hercules AS4/3501-6 graphite/epoxy with a layered structure sequence of (0,0,30,-30)(sub 6S), resonance frequencies, structural damping, responses, impedances, and force transmissibility properties are determined, discussed, and compared with those of a steel beam. This article proposes a procedure to evaluate the vibration properties of individual composites. The criterion defined for performance comparison between composite materials and conventional materials is also discussed.

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.

Local Environment and Interactions of Liquid and Solid Interfaces Revealed by Spectral Line Shape of Surface Selective Nonlinear Vibrational Probe

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

Chen, Shun-Li; Fu, Li; Chase, Zizwe A.

Vibrational spectral lineshape contains important detailed information of molecular vibration and reports its specific interactions and couplings to its local environment. In this work, recently developed sub-1 cm-1 high-resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS) was used to measure the -C≡N stretch vibration in the 4-n-octyl-4’-cyanobiphenyl (8CB) Langmuir or Langmuir-Blodgett (LB) monolayer as a unique vibrational probe, and the spectral lineshape analysis revealed the local environment and interactions at the air/water, air/glass, air/calcium fluoride and air/-quartz interfaces for the first time. The 8CB Langmuir or LB film is uniform and the vibrational spectral lineshape of its -C≡N group hasmore » been well characterized, making it a good choice as the surface vibrational probe. Lineshape analysis of the 8CB -C≡N stretch SFG vibrational spectra suggests the coherent vibrational dynamics and the structural and dynamic inhomogeneity of the -C≡N group at each interface are uniquely different. In addition, it is also found that there are significantly different roles for water molecules in the LB films on different substrate surfaces. These results demonstrated the novel capabilities of the surface nonlinear spectroscopy in characterization and in understanding the specific structures and chemical interactions at the liquid and solid interfaces in general.« less

Investigations of the Electronic, Vibrational and Structural Properties of Single and Few-Layer Graphene

NASA Astrophysics Data System (ADS)

Lui, Chun Hung

Single and few-layer graphene (SLG and FLG) have stimulated great scientific interest because of their distinctive properties and potential for novel applications. In this dissertation, we investigate the mechanical, electronic and vibrational properties of these remarkable materials by various techniques, including atomic-force microscopy (AFM) and Raman, infrared (IR), and ultrafast optical spectroscopy. With respect to its mechanical properties, SLG is known to be capable of undergoing significant mechanical deformation. We have applied AFM to investigate how the morphology of SLG is influenced by the substrate on which it is deposited. We have found that SLG is strongly affected by the morphology of the underlying supporting surface. In particular, SLG deposited on atomically flat surfaces of mica substrates exhibits an ultraflat morphology, with height variation essentially indistinguishable from that observed for the surface of cleaved graphite. One of the most distinctive aspects of SLG is its spectrum of electronic excitations, with its characteristic linear energy-momentum dispersion relation. We have examined the dynamics of the corresponding Dirac fermions by optical emission spectroscopy. By analyzing the spectra of light emission induced in the spectral visible range by 30-femtosecond laser pulses, we find that the charge carriers in graphene cool by the emission of strongly coupled optical phonons in a few 10's of femtoseconds and thermalize among themselves even more rapidly. The charge carriers and the strongly coupled optical phonons are thus essentially in thermal equilibrium with one another on the picosecond time scale, but can be driven strongly out of equilibrium with the other phonons in the system. Temperatures exceeding 3000 K are achieved for the subsystem of the charge carriers and optical phonons under femtosecond laser excitation. While SLG exhibits remarkable physical properties, its few-layer counterparts are also of great interest. In particular, FLG can exist in various crystallographic stacking sequences, which strongly influence the material's electronic properties. We have developed an accurate and convenient method of characterizing stacking order in FLG using the lineshape of the Raman 2D-mode. Raman imaging allows us to visualize directly the spatial distribution of Bernal (ABA) and rhombohedral (ABC) stacking in trilayer and tetralayer graphene. We find that 15% of exfoliated graphene trilayers and tetralayers are comprised of micrometer-sized domains of rhombohedral stacking, rather than of usual Bernal stacking. The accurate identification of stacking domains in FLG allows us to investigate the influence of stacking order on the material's electronic properties. In particular, we have studied by means of IR spectroscopy the possibility of opening a band gap by the application of a strong perpendicular electric field in trilayer graphene. We observe an electrically tunable band gap exceeding 100 meV in ABC trilayers, while no band gap is found for ABA trilayers. We have also studied the influence of layer thickness and stacking order on the Raman response of the out-of-plane vibrations in FLG. We observe a Raman combination mode that involves the layer-breathing vibrations in FLG. This Raman mode is absent in SLG and exhibits a lineshape that depends sensitively on both the material's layer thickness and stacking sequence.

Conformational, structural, vibrational and quantum chemical analysis on 4-aminobenzohydrazide and 4-hydroxybenzohydrazide--a comparative study.

PubMed

Arjunan, V; Jayaprakash, A; Carthigayan, K; Periandy, S; Mohan, S

2013-05-01

Experimental and theoretical quantum chemical studies were carried out on 4-hydroxybenzohydrazide (4HBH) and 4-aminobenzohydrazide (4ABH) using FTIR and FT-Raman spectral data. The structural characteristics and vibrational spectroscopic analysis were carried performed by quantum chemical methods with the hybrid exchange-correlation functional B3LYP using 6-31G(**), 6-311++G(**) and aug-cc-pVDZ basis sets. The most stable conformer of the title compounds have been determined from the analysis of potential energy surface. The stable molecular geometries, electronic and thermodynamic parameters, IR intensities, harmonic vibrational frequencies, depolarisation ratio and Raman intensities have been computed. Molecular electrostatic potential and frontier molecular orbitals were constructed to understand the electronic properties. The potential energy distributions (PEDs) were calculated to explain the mixing of fundamental modes. The theoretical geometrical parameters and the fundamental frequencies were compared with the experimental. The interactions of hydroxy and amino group substitutions on the characteristic vibrations of the ring and hydrazide group have been analysed. Copyright © 2013 Elsevier B.V. All rights reserved.

Synthesis, molecular structure, FT-IR and XRD investigations of 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate: a comparative DFT study.

PubMed

Chidan Kumar, C S; Fun, Hoong Kun; Tursun, Mahir; Ooi, Chin Wei; Chandraju, Siddegowda; Quah, Ching Kheng; Parlak, Cemal

2014-04-24

2-(4-Chlorophenyl)-2-oxoethyl 2-chlorobenzoate has been synthesized, its structural and vibrational properties have been reported using FT-IR and single-crystal X-ray diffraction (XRD) studies. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the synthesized compound (C15H10Cl2O3) have been examined by means of Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable conformational investigation and vibrational assignments have been made by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Calculations are performed with two possible conformations. The title compound crystallizes in orthorhombic space group Pbca with the unit cell dimensions a=12.312(5) Å, b=8.103(3) Å, c=27.565(11) Å, V=2750.0(19) Å(3). B3LYP method provides satisfactory evidence for the prediction of vibrational wavenumbers and structural parameters. Copyright © 2014 Elsevier B.V. All rights reserved.

Vibration detecting apparatus for multi-rotor rotary piston engines

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

Fujimoto, Y.; Sasaki, H.; Karimata, Y.

1987-04-28

A multi-rotor rotary piston engine is described comprising rotor housings each having an inner wall surface of a two-lobe trochoidal form, an intermediate housing having opposite side surfaces and located between two adjacent ones of the rotor housings, a pair of side housings attached to outer surfaces of outermost rotor housings, rotors which are disposed in respective ones of the rotor housings and carried by an eccentric shaft, adjacent rotors each having a side surface adapted for sliding engagement with the side surfaces of the intermediate housing, vibration detecting means mounted on the intermediate housing for detecting engine vibrations, themore » vibration detecting means being oriented so that it has a sensitivity in the direction substantially perpendicular to the side surface of the intermediate housing.« less

Nonlinear Acoustic Landmine Detection: Profiling Soil Surface Vibrations and Modeling Mesoscopic Elastic Behavior

DTIC Science & Technology

2007-05-04

TITLE AND SUBTITLE Nonlinear Acoustic Landmine Detection: Profiling Soil Surface Vibrations and Modeling Mesoscopic Elastic Behavior 6. AUTHOR(S...project report; no. 352 (2007) NONLINEAR ACOUSTIC LANDMINE DETECTION: PROFILING SOIL SURFACE VIBRATIONS AND MODELING MESOSCOPIC ELASTIC... model (Caughey 1966). Nonlinear acoustic landmine detection experiments are performed in the anechoic chamber facility using both a buried acrylic

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

Structural sensitivity of Csbnd H vibrational band in methyl benzoate

NASA Astrophysics Data System (ADS)

Roy, Susmita; Maiti, Kiran Sankar

2018-05-01

The Csbnd H vibrational bands of methyl benzoate are studied to understand its coupling pattern with other vibrational bands of the biological molecule. This will facilitate to understand the biological structure and dynamics in spectroscopic as well as in microscopic study. Due to the congested spectroscopic pattern, near degeneracy, and strong anharmonicity of the Csbnd H stretch vibrations, assignment of the Csbnd H vibrational frequencies are often misleading. Anharmonic vibrational frequency calculation with multidimensional potential energy surface interprets the Csbnd H vibrational spectra more accurately. In this article we have presented the importance of multidimensional potential energy surface in anharmonic vibrational frequency calculation and discuss the unexpected red shift of asymmetric Csbnd H stretch vibration of methyl group. The Csbnd D stretch vibrational band which is splitted to double peaks due to the Fermi resonance is also discussed here.

Active constrained layer damping of geometrically nonlinear vibrations of functionally graded plates using piezoelectric fiber-reinforced composites

NASA Astrophysics Data System (ADS)

Panda, Satyajit; Ray, M. C.

2008-04-01

In this paper, a geometrically nonlinear dynamic analysis has been presented for functionally graded (FG) plates integrated with a patch of active constrained layer damping (ACLD) treatment and subjected to a temperature field. The constraining layer of the ACLD treatment is considered to be made of the piezoelectric fiber-reinforced composite (PFRC) material. The temperature field is assumed to be spatially uniform over the substrate plate surfaces and varied through the thickness of the host FG plates. The temperature-dependent material properties of the FG substrate plates are assumed to be graded in the thickness direction of the plates according to a power-law distribution while the Poisson's ratio is assumed to be a constant over the domain of the plate. The constrained viscoelastic layer of the ACLD treatment is modeled using the Golla-Hughes-McTavish (GHM) method. Based on the first-order shear deformation theory, a three-dimensional finite element model has been developed to model the open-loop and closed-loop nonlinear dynamics of the overall FG substrate plates under the thermal environment. The analysis suggests the potential use of the ACLD treatment with its constraining layer made of the PFRC material for active control of geometrically nonlinear vibrations of FG plates in the absence or the presence of the temperature gradient across the thickness of the plates. It is found that the ACLD treatment is more effective in controlling the geometrically nonlinear vibrations of FG plates than in controlling their linear vibrations. The analysis also reveals that the ACLD patch is more effective for controlling the nonlinear vibrations of FG plates when it is attached to the softest surface of the FG plates than when it is bonded to the stiffest surface of the plates. The effect of piezoelectric fiber orientation in the active constraining PFRC layer on the damping characteristics of the overall FG plates is also discussed.

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.

Modeling, Modal Properties, and Mesh Stiffness Variation Instabilities of Planetary Gears

NASA Technical Reports Server (NTRS)

Parker, Robert G.; Lin, Jian; Krantz, Timothy L. (Technical Monitor)

2001-01-01

Planetary gear noise and vibration are primary concerns in their applications in helicopters, automobiles, aircraft engines, heavy machinery and marine vehicles. Dynamic analysis is essential to the noise and vibration reduction. This work analytically investigates some critical issues and advances the understanding of planetary gear dynamics. A lumped-parameter model is built for the dynamic analysis of general planetary gears. The unique properties of the natural frequency spectra and vibration modes are rigorously characterized. These special structures apply for general planetary gears with cyclic symmetry and, in practically important case, systems with diametrically opposed planets. The special vibration properties are useful for subsequent research. Taking advantage of the derived modal properties, the natural frequency and vibration mode sensitivities to design parameters are investigated. The key parameters include mesh stiffnesses, support/bearing stiffnesses, component masses, moments of inertia, and operating speed. The eigen-sensitivities are expressed in simple, closed-form formulae associated with modal strain and kinetic energies. As disorders (e.g., mesh stiffness variation. manufacturing and assembling errors) disturb the cyclic symmetry of planetary gears, their effects on the free vibration properties are quantitatively examined. Well-defined veering rules are derived to identify dramatic changes of natural frequencies and vibration modes under parameter variations. The knowledge of free vibration properties, eigen-sensitivities, and veering rules provide important information to effectively tune the natural frequencies and optimize structural design to minimize noise and vibration. Parametric instabilities excited by mesh stiffness variations are analytically studied for multi-mesh gear systems. The discrepancies of previous studies on parametric instability of two-stage gear chains are clarified using perturbation and numerical methods. The operating conditions causing parametric instabilities are expressed in closed-form suitable for design guidance. Using the well-defined modal properties of planetary gears, the effects of mesh parameters on parametric instability are analytically identified. Simple formulae are obtained to suppress particular instabilities by adjusting contact ratios and mesh phasing.

Spectroscopic studies of nanomaterials with a liquid-helium-free high-stability cryogenic scanning tunneling microscope

NASA Astrophysics Data System (ADS)

Kislitsyn, Dmitry Anatolevich

This dissertation presents results of a project bringing Scanning Tunneling Microscope (STM) into a regime of unlimited operational time at cryogenic conditions. Freedom from liquid helium consumption was achieved and technical characteristics of the instrument are reported, including record low noise for a scanning probe instrument coupled to a close-cycle cryostat, which allows for atomically resolved imaging, and record low thermal drift. Subsequent studies showed that the new STM opened new prospects in nanoscience research by enabling Scanning Tunneling Spectroscopic (STS) spatial mapping to reveal details of the electronic structure in real space for molecules and low-dimensional nanomaterials, for which this depth of investigation was previously prohibitively expensive. Quantum-confined electronic states were studied in single-walled carbon nanotubes (SWCNTs) deposited on the Au(111) surface. Localization on the nanometer-scale was discovered to produce a local vibronic manifold resulting from the localization-enhanced electron-vibrational coupling. STS showed the vibrational overtones, identified as D-band Kekule vibrational modes and K-point transverse out-of plane phonons. This study experimentally connected the properties of well-defined localized electronic states to the properties of associated vibronic states. Electronic structures of alkyl-substituted oligothiophenes with different backbone lengths were studied and correlated with torsional conformations assumed on the Au(111) surface. The molecules adopted distinct planar conformations with alkyl ligands forming cis- or trans-mutual orientations and at higher coverage self-assembled into ordered structures, binding to each other via interdigitated alkyl ligands. STS maps visualized, in real space, particle-in-a-box-like molecular orbitals. Shorter quaterthiophenes have substantially varying orbital energies because of local variations in surface reactivity. Different conformers of longer oligothiophenes with significant geometrical distortions of the oligothiophene backbones surprisingly exhibited similar electronic structures, indicating insensitivity of interaction with the surface to molecular conformation. Electronic states for annealed ligand-free lead sulfide nanocrystals were investigated, as well as hydrogen-passivated silicon nanocrystals, supported on the Au(111) surface. Delocalized quantum-confined states and localized defect-related states were identified, for the first time, via STS spatial mapping. Physical mechanisms, involving surface reconstruction or single-atom defects, were proposed for surface state formation to explain the observed spatial behavior of the electronic density of states. This dissertation includes previously published co-authored material.

A passive means for cancellation of structurally radiated tones.

PubMed

Zapfe, Jeffrey A; Ungar, Eric E

2003-01-01

The concept of cancellation of constant-frequency sound radiated from a vibrating surface by means of an attached mechanical oscillator is discussed. It is observed that the mass of a mechanical oscillator whose spring is attached to the vibrating surface will vibrate at comparatively large amplitudes and out of phase with that surface, provided that the surface vibrates at a frequency that is slightly higher than the oscillator's natural frequency. From this observation it is concluded that an oscillator's mass with a relatively small surface area can produce a volume velocity that is equal and opposite to that of the vibrating surface, resulting in cancellation of the sound radiated from the surface. Practical considerations in the design of such an oscillator are discussed, and the canceling performance from oscillators consisting of edge-supported circular disks is analyzed. An experimental canceling oscillator consisting of an edge-supported disk is described, and measurements made with this disk attached to a piston are shown to be in good agreement with analytical predictions. A tonal noise reduction exceeding 20 dB was demonstrated experimentally.

DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes.

PubMed

Barone, Vincenzo; Bencini, Alessandro; Gatteschi, Dante; Totti, Federico

2002-11-04

Density functional theory (DFT) was applied to describe the magnetic and electron-transfer properties of dinuclear systems containing the [MnO2Mn]n+ core, with n=0,1,2,3,4. The calculation of the potential energy surfaces (PESs) of the mixed-valence species (n=1,3) allowed the classification of these systems according to the extent of valence localization as Class II compounds, in the Robin-Day classification scheme. The fundamental frequencies corresponding to the asymmetric breathing vibration were also computed.

Thermal properties of graphene from path-integral simulations

NASA Astrophysics Data System (ADS)

Herrero, Carlos P.; Ramírez, Rafael

2018-03-01

Thermal properties of graphene monolayers are studied by path-integral molecular dynamics simulations, which take into account the quantization of vibrational modes in the crystalline membrane and allow one to consider anharmonic effects in these properties. This system was studied at temperatures in the range from 12 to 2000 K and zero external stress, by describing the interatomic interactions through the LCBOPII effective potential. We analyze the internal energy and specific heat and compare the results derived from the simulations with those yielded by a harmonic approximation for the vibrational modes. This approximation turns out to be rather precise up to temperatures of about 400 K. At higher temperatures, we observe an influence of the elastic energy due to the thermal expansion of the graphene sheet. Zero-point and thermal effects on the in-plane and "real" surface of graphene are discussed. The thermal expansion coefficient α of the real area is found to be positive at all temperatures, in contrast to the expansion coefficient αp of the in-plane area, which is negative at low temperatures and becomes positive for T ≳ 1000 K.

Lattice effects of surface cell: Multilayer multiconfiguration time-dependent Hartree study on surface scattering of CO/Cu(100)

NASA Astrophysics Data System (ADS)

Meng, Qingyong; Meyer, Hans-Dieter

2017-05-01

To study the scattering of CO off a movable Cu(100) surface, extensive multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) calculations are performed based on the SAP [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] potential energy surface in conjunction with a recently developed expansion model [Q. Meng and H.-D. Meyer, J. Chem. Phys. 143, 164310 (2015)] for including lattice motion. The surface vibration potential is constructed by a sum of Morse potentials where the parameters are determined by simulating the vibrational energies of a clean Cu(100) surface. Having constructed the total Hamiltonian, extensive dynamical calculations in both time-independent and time-dependent schemes are performed. Two-layer MCTDH (i.e., normal MCTDH) block-improved-relaxations (time-independent scheme) show that increasing the number of included surface vibrational dimensions lets the vibrational energies of CO/Cu(100) decrease for the frustrated translation (T mode), which is of low energy but increase those of the frustrated rotation (R mode) and the CO-Cu stretch (S mode), whose vibrational energies are larger than the energies of the in-plane surface vibrations (˜79 cm-1). This energy-shifting behavior was predicted and discussed by a simple model in our previous publication [Q. Meng and H.-D. Meyer, J. Chem. Phys. 143, 164310 (2015)]. By the flux analysis of the MCTDH/ML-MCTDH propagated wave packets, we calculated the sticking probabilities for the X + 0D, X + 1D, X + 3D, X + 5D, and X + 15D systems, where "X" stands for the used dimensionality of the CO/rigid-surface system and the second entry denotes the number of surface degrees of freedom included. From these sticking probabilities, the X + 5D/15D calculations predict a slower decrease of sticking with increasing energy as compared to the sticking of the X + 0D/1D/3D calculations. This is because the translational energy of CO is more easily transferred to surface vibrations, when the vibrational dimensionality of the surface is enlarged.

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.

Microscopic investigation of cavitation erosion damage in metals

NASA Technical Reports Server (NTRS)

Hackworh, J. V.; Adler, W. F.

1974-01-01

The results of research to identify the cavitation erosion damage mechanisms at the microscopic level for three metals (aluminum, stainless steel, and titanium) representing a range of properties and microstructure are presented. The metals were exposed to cavitation generated in distilled water by a 20-kHz ultrasonic facility operating at a vibration amplitude of 2 mils. Representative properties of the metals and experimental details are summarized. Replicas of the eroded surfaces of the specimens obtained periodically during exposure were examined with a transmission electron microscope to follow progression of the erosion damage and identify dominant erosion mechanisms as a function of exposure time. Eroded surfaces of selected specimens were also examined with a scanning electron microscope to assist in the interpretation.

Effect of group walking traffic on dynamic properties of pedestrian structures

NASA Astrophysics Data System (ADS)

Shahabpoor, E.; Pavic, A.; Racic, V.; Zivanovic, S.

2017-01-01

The increasing number of reported vibration serviceability problems in newly built pedestrian structures, such as footbridges and floors, under walking load has attracted considerable attention in the civil engineering community over the past two decades. The key design challenges are: the inter- and intra-subject variability of walking people, the unknown mechanisms of their interaction with the vibrating walking surfaces and the synchronisation between individuals in a group. Ignoring all or some of these factors makes the current design methods an inconsistent approximation of reality. This often leads to considerable over- or under-estimation of the structural response, yielding an unreliable assessment of vibration performance. Changes to the dynamic properties of an empty structure due to the presence of stationary people have been studied extensively over the past two decades. The understanding of the similar effect of walking people on laterally swaying bridges has improved tremendously in the past decade, due to considerable research prompted by the Millennium Bridge problem. However, there is currently a gap in knowledge about how moving pedestrians affect the dynamic properties of vertically vibrating structures. The key reason for this gap is the scarcity of credible experimental data pertinent to moving pedestrians on vertically vibrating structures, especially for multi-pedestrian traffic. This paper addresses this problem by studying the dynamic properties of the combined human-structure system, i.e. occupied structure damping ratio, natural frequency and modal mass. This was achieved using a comprehensive set of frequency response function records, measured on a full-scale test structure, which was occupied by various numbers of moving pedestrians under different walking scenarios. Contrary to expectations, it was found that the natural frequency of the joint moving human-structure system was higher than that of the empty structure, while it was lower when the same people were standing still. The damping ratio of the joint human-structure system was considerably higher than that of the empty structure for both the walking and standing people - in agreement with previous reports for stationary people - and was more prominent for larger groups. Interestingly, it was found that the walking human-structure system has more damping compared with the equivalent standing human-structure system. The properties of a single degree of freedom mass-spring-damper system representing a moving crowd needed to replicate these observations have been identified.

Theoretical Study of Infrared and Raman Spectra of Hydrated Magnesium Sulfate Salts

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Huo, Winifred M.; Lee, Timothy J.; Kwak, Dochan (Technical Monitor)

2002-01-01

Harmonic and anharmonic vibrational frequencies, as well as infrared and Raman intensities, are calculated for MgSO4.nH20 (n=1-3). Electronic structure theory at the second order Moller-Plesset perturbation theory (MP2) level with a triple-zeta + polarization (TZP) basis set is used to determine the geometry, properties, and vibrational spectra of pure and hydrated MgSO4 salts. The direct vibrational self-consistent field (VSCF) method and its correlation corrected (CC-VSCF) extension are used to determine anharmonic corrections to vibrational frequencies and intensities for the pure MgSO4 and its complex with one water molecule. Very significant differences are found between vibrational of water molecules in complexes with MgSO4 and pure water. Some of the O-H stretching frequencies are shifted to the red very significantly (by up to 1500-2000/cm) upon complexation with magnesium sulfate. They should be observed between 1700 and 3000/cm in a region very different from the corresponding O-H stretch frequency region of pure water (3700-3800/cm). In addition, the SO2 stretching vibrations are found at lower frequency regions than the water vibrations. They can serve as unique identifiers for the presence of sulfate salts. The predicted infrared and Raman spectra should be of valuable help in the design of future missions and analysis of observed data from the ice surface of Jupiter's moon Europa that possibly contains hydrated MgSO4 salts.

Effects of continuum breakdown on hypersonic aerothermodynamics for reacting flow

NASA Astrophysics Data System (ADS)

Holman, Timothy D.; Boyd, Iain D.

2011-02-01

This study investigates the effects of continuum breakdown on the surface aerothermodynamic properties (pressure, stress, and heat transfer rate) of a sphere in a Mach 25 flow of reacting air in regimes varying from continuum to a rarefied gas. Results are generated using both continuum [computational fluid dynamics (CFD)] and particle [direct simulation Monte Carlo (DSMC)] approaches. The DSMC method utilizes a chemistry model that calculates the backward rates from an equilibrium constant. A preferential dissociation model is modified in the CFD method to better compare with the vibrationally favored dissociation model that is utilized in the DSMC method. Tests of these models are performed to confirm their validity and to compare the chemistry models in both numerical methods. This study examines the effect of reacting air flow on continuum breakdown and the surface properties of the sphere. As the global Knudsen number increases, the amount of continuum breakdown in the flow and on the surface increases. This increase in continuum breakdown significantly affects the surface properties, causing an increase in the differences between CFD and DSMC. Explanations are provided for the trends observed.

Molecular docking, spectroscopic studies and quantum calculations on nootropic drug.

PubMed

Uma Maheswari, J; Muthu, S; Sundius, Tom

2014-04-05

A systematic vibrational spectroscopic assignment and analysis of piracetam [(2-oxo-1-pyrrolidineacetamide)] have been carried out using FT-IR and FT-Raman spectral data. The vibrational analysis was aided by an electronic structure calculation based on the hybrid density functional method B3LYP using a 6-311G++(d,p) basis set. Molecular equilibrium geometries, electronic energies, IR and Raman intensities, and harmonic vibrational frequencies have been computed. The assignments are based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra has been proposed. The UV-visible spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies and the maximum absorption wavelengths λmax were determined by the time-dependent DFT (TD-DFT) method. The geometrical parameters, vibrational frequencies and absorption wavelengths were compared with the experimental data. The complete vibrational assignments are performed on the basis of the potential energy distributions (PED) of the vibrational modes in terms of natural internal coordinates. The simulated FT-IR, FT-Raman, and UV spectra of the title compound have been constructed. Molecular docking studies have been carried out in the active site of piracetam by using Argus Lab. In addition, the potential energy surface, HOMO and LUMO energies, first-order hyperpolarizability and the molecular electrostatic potential have been computed. Copyright © 2014 Elsevier B.V. All rights reserved.

A search for optimal parameters of resonance circuits ensuring damping of electroelastic structure vibrations based on the solution of natural vibration problem

NASA Astrophysics Data System (ADS)

Oshmarin, D.; Sevodina, N.; Iurlov, M.; Iurlova, N.

2017-06-01

In this paper, with the aim of providing passive control of structure vibrations a new approach has been proposed for selecting optimal parameters of external electric shunt circuits connected to piezoelectric elements located on the surface of the structure. The approach is based on the mathematical formulation of the natural vibration problem. The results of solution of this problem are the complex eigenfrequencies, the real part of which represents the vibration frequency and the imaginary part corresponds to the damping ratio, characterizing the rate of damping. A criterion of search for optimal parameters of the external passive shunt circuits, which can provide the system with desired dissipative properties, has been derived based on the analysis of responses of the real and imaginary parts of different complex eigenfrequencies to changes in the values of the parameters of the electric circuit. The efficiency of this approach has been verified in the context of natural vibration problem of rigidly clamped plate and semi-cylindrical shell, which is solved for series-connected and parallel -connected external resonance (consisting of resistive and inductive elements) R-L circuits. It has been shown that at lower (more energy-intensive) frequencies, a series-connected external circuit has the advantage of providing lower values of the circuit parameters, which renders it more attractive in terms of practical applications.

Landslides and impacts on comets.

NASA Astrophysics Data System (ADS)

Czechowski, Leszek

2016-07-01

The recent landing of Philae on the comet 67P/Czuriumow-Gierasimienko indicates that elastic properties of comet's nuclei could be similar to elastic properties of dry snow, namely Young modulus is assumed to be 106 - 108 Pa. We considered a simple model of two spheres (with radius 1400 m each) connected by cylinder (with radius of 200 m and length of 200 m). Density is 470 kg m-3. This shape corresponds approximately to shape of some comets. A few vibration modes are possible. In present research we consider 3 modes: bending, lengthening-shortening along axis of symmetry, and torsion. Let assume that comets are hit by small meteoroid of the mass of 1 kg and velocity 20 km s-1. The maximum values of acceleration of the surface resulting from this impact are given in Table 1. Note that these values are higher than acceleration of the gravity of the comet. Consequently, these vibrations could be an important factor of surface evolution, e.g. they could trigger landslides. It could be alternative mechanism to that presented in [4] (i.e. fluidization). Acknowledgement: The research is partly supported by Polish National Science Centre (decision 2014/15/B/ST 10/02117) References [1] T. Spohn, J. Knollenberg, A. J. Ball, M. Ba-naszkiewicz, J. Benkhoff, M. Grott, J. Gry-gorczuk, C. Hüttig, A. Hagermann, G. Kargl, E. Kaufmann, N. Kömle, E. Kührt, K. J. Kossacki, W. Marczewski, I. Pelivan, R. Schrödter, K. Seiferlin. (2015) Thermal and mechanical properties of the near-surface layers of comet 67P/Churyumov- Gera-simenko Science 31 July 2015: Vol. 349 no. 6247 DOI: 10.1126/science.aab0464 [2] 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 [3] Ball A.J. (1997) Ph. D. Thesis: Measuring Physical Properties at the Surface of a Comet Nu-cleus, Univ.of Kent U.K. [4] 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

Dehydrogenation of benzene on Pt(111) surface

NASA Astrophysics Data System (ADS)

Gao, W.; Zheng, W. T.; Jiang, Q.

2008-10-01

The dehydrogenation of benzene on Pt(111) surface is studied by ab initio density functional theory. The minimum energy pathways for benzene dehydrogenation are found with the nudge elastic band method including several factors of the associated barriers, reactive energies, intermediates, and transient states. The results show that there are two possible parallel minimum energy pathways on the Pt(111) surface. Moreover, the tilting angle of the H atom in benzene can be taken as an index for the actual barrier of dehydrogenation. In addition, the properties of dehydrogenation radicals on the Pt(111) surface are explored through their adsorption energy, adsorption geometry, and electronic structure on the surface. The vibrational frequencies of the dehydrogenation radicals derived from the calculations are in agreement with literature data.

Dehydrogenation of benzene on Pt(111) surface.

PubMed

Gao, W; Zheng, W T; Jiang, Q

2008-10-28

The dehydrogenation of benzene on Pt(111) surface is studied by ab initio density functional theory. The minimum energy pathways for benzene dehydrogenation are found with the nudge elastic band method including several factors of the associated barriers, reactive energies, intermediates, and transient states. The results show that there are two possible parallel minimum energy pathways on the Pt(111) surface. Moreover, the tilting angle of the H atom in benzene can be taken as an index for the actual barrier of dehydrogenation. In addition, the properties of dehydrogenation radicals on the Pt(111) surface are explored through their adsorption energy, adsorption geometry, and electronic structure on the surface. The vibrational frequencies of the dehydrogenation radicals derived from the calculations are in agreement with literature data.

Adsorption of CGA on colloidal silver particles: DFT and SERS study

NASA Astrophysics Data System (ADS)

Biswas, Nandita; Kapoor, Sudhir; Mahal, Harbir S.; Mukherjee, Tulsi

2007-08-01

Raman and surface-enhanced Raman scattering (SERS) of chlorogenic acid (CGA) have been investigated. CGA is an important plant metabolite with anti-viral and anti-bacterial properties and thus, it is useful to study its surface adsorption characteristics. The experimental Raman data is supported with DFT calculations using B3LYP functional with 6-31G ∗ and LANL2DZ basis set. This is the first report on the vibrational analysis of CGA and its silver complex. From the SERS spectra as well as theoretical calculations, it has been inferred that the molecule is chemisorbed to the silver surface through the oxygen atoms of the carboxylate group.

High-Temperature Modal Survey of a Hot-Structure Control Surface

NASA Technical Reports Server (NTRS)

Spivey, Natalie Dawn

2010-01-01

Ground vibration tests or modal surveys are routinely conducted for supporting flutter analysis for subsonic and supersonic vehicles; however, for hypersonic vehicle applications, thermoelastic vibration testing techniques are not well established and are not routinely performed for supporting hypersonic flutter analysis. New high-temperature material systems, fabrication technologies and high-temperature sensors expand the opportunities to develop advanced techniques for performing ground vibration tests at elevated temperatures. High-temperature materials have the unique property of increasing in stiffness when heated. When these materials are incorporated into a hot-structure, which includes metallic components that decrease in stiffness with increasing temperature, the interaction between the two materials systems needs to be understood because that interaction could ultimately affect the hypersonic flutter analysis. Performing a high-temperature modal survey will expand the research database for hypersonics and will help build upon the understanding of the dual material interaction. This paper will discuss the vibration testing of the Carbon-Silicon Carbide Ruddervator Subcomponent Test Article which is a truncated version of the full-scale X-37 hot-structure control surface. In order to define the modal characteristics of the test article during the elevated-temperature modal survey, two series of room-temperature modal test configurations had to be performed. The room-temperature test series included one with the test article suspended from a bungee cord (free-free) and the second with it mounted on the strongback (fixed boundary condition) in NASA Dryden's Flight Loads Lab large nitrogen test chamber.

Dynamic analysis of periodic vibration suppressors with multiple secondary oscillators

NASA Astrophysics Data System (ADS)

Ma, Jiangang; Sheng, Meiping; Guo, Zhiwei; Qin, Qi

2018-06-01

A periodic vibration suppressor with multiple secondary oscillators is examined in this paper to reduce the low-frequency vibration. The band-gap properties of infinite periodic structure and vibration transmission properties of finite periodic structure attached with secondary oscillators with arbitrary degree of freedom are thoroughly analyzed by the plane-wave-expansion method. A simply supported plate with a periodic rectangular array of vibration suppressors is considered. The dynamic model of this periodic structure is established and the equation of harmonic vibration response is theoretically derived and numerically examined. Compared with the simply supported plate without attached suppressors, the proposed plate can obtain better vibration control, and the vibration response can be effectively reduced in several frequency bands owing to the multiple band-gap property. By analyzing the modal properties of the periodic vibration suppressors, the relationship between modal frequencies and the parameters of spring stiffness and mass is established. With the numerical results, the design guidance of the locally resonant structure with multiple secondary oscillators is proposed to provide practical guidance for application. Finally, a practical periodic specimen is designed and fabricated, and then an experiment is carried out to validate the effectiveness of periodic suppressors in the reality. The results show that the experimental band gaps have a good coincidence with those in the theoretical model, and the low-frequency vibration of the plate with periodic suppressors can be effectively reduced in the tuned band gaps. Both the theoretical results and experimental results prove that the design method is effective and the structure with periodic suppressors has a promising application in engineering.

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.

Determination of the magnetic contribution to the heat capacity of cobalt oxide nanoparticles and the thermodynamic properties of the hydration layers

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

Spencer, Elinor; Ross, Dr. Nancy; Parker, Stewart F.

2011-01-01

We present low temperature (11 K) inelastic neutron scattering (INS) data on four hydrated nanoparticle systems: 10 nm CoO 0.10H2O (1), 16 nmCo3O4 0.40H2O (2), 25 nm Co3O4 0.30H2O (3) and 40 nmCo3O4 0.026H2O (4). The vibrational densities of states were obtained for all samples and from these the isochoric heat capacity and vibrational energy for the hydration layers confined to the surfaces of these nanoparticle systems have been elucidated. The results show that water on the surface of CoO nanoparticles is more tightly bound than water confined to the surface of Co3O4, and this is reflected in the reducedmore » heat capacity and vibrational entropy for water on CoO relative to water on Co3O4 nanoparticles. This supports the trend, seen previously, for water to be more tightly bound in materials with higher surface energies. The INS spectra for the antiferromagnetic Co3O4 particles (2 4) also show sharp and intense magnetic excitation peaks at 5 meV, and from this the magnetic contribution to the heat capacity of Co3O4 nanoparticles has been calculated; this represents the first example of use of INS data for determining the magnetic contribution to the heat capacity of any magnetic nanoparticle system.« less

Evaluation of seatback vibration based on ISO 2631-1 (1997) standard method: The influence of vehicle seat structural resonance.

PubMed

Ittianuwat, R; Fard, M; Kato, K

2017-01-01

Although much research has been done in developing the current ISO 2631-1 (1997) standard method for assessment seat vibration comfort, little consideration has been given to the influence of vehicle seat structural dynamics on comfort assessment. Previous research has shown that there are inconsistencies between standard methods and subjective evaluation of comfort at around vehicle seat twisting resonant frequencies. This study reports the frequency-weighted r.m.s. accelerations in [Formula: see text], [Formula: see text] and [Formula: see text] axes and the total vibration (point vibration total value) at five locations on seatback surface at around vehicle seat twisting resonant frequencies. The results show that the vibration measured at the centre of seatback surface, suggested by current ISO 2631-1 (1997), at around twisting resonant frequencies was the least for all tested vehicle seats. The greatest point vibration total value on the seatback surface varies among vehicle seats. The variations in vibration measured at different locations on seatback surface at around twisting resonant frequencies were sufficiently great that might affect the comfort assessment of vehicle seat.Practitioner Summary: The influence of vehicle seat structural dynamics has not been considered in current ISO 2631-1 (1997). The results of this study show that the vibration measures on seatback surface at around vehicle seat twisting resonant frequency depends on vehicle seats and dominate at the top or the bottom of seatback but not at the centre.

The Impact of Chemical Substitutions on Interfacial Properties of REE Orthophosphates (Monazite, Xenotime)

NASA Astrophysics Data System (ADS)

Gamage McEvoy, J.; Thibault, Y.

2016-12-01

Mineral surface properties strongly influence liquid-solid interface behaviour in the presence of various ligands, and can significantly affect processes of natural (ex. fluids, melts) and industrial (ex. oil recovery) relevance. Many Rare Earth Element (REE)-bearing minerals display extensive solid solutions resulting in significant chemical variations which influence their crystal and surface properties and, can consequently impact the interfacial features of their interaction with substances such as organic molecules (i.e. reactivity and sorption). For example, the surface charge properties of some REE orthophosphates show an uncharacteristically wide variation in reported values, where large differences in literature are commonly attributed to compositional differences between samples. However the impact of these chemical substitutions remains largely unknown. As such, the aim of this research was to systematically investigate the influence of mineralogical variation within the compositional space of the REE orthophosphates on their surface chemistry and resulting interaction with organic molecules. To better isolate the chemical, structural, and morphological variables, the synthesis of REE orthophosphate crystals along a number of defined substitutions was conducted, and their surface chemistry characteristics benchmarked against well-characterized natural monazite and xenotime from various localities. The interaction of these crystal surfaces with model organic molecules (long chain carboxylic acids and alkyl hydroxamic acids, respectively) was then studied and characterized via surface (X-ray photoelectron) and near-surface (vibrational) spectroscopic techniques. The implications of crystal surface-organic molecule interactions to mineral processing through flotation were also experimentally investigated.

Proton--H/sub 2/ scattering on an ab initio CI potential energy surface. I. Vibrational excitation at 10 eV

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

Schinke, R.; Dupuis, M.; Lester, W.A. Jr.

1980-04-01

A complete configuration interaction (CI) ground state surface for the H/sub 3//sup +/ system has been calculated using 5S and 3(P/sub x/,P/sub y/,P/sub x/) basis functions at each center. A total of 650 nuclear geometries has been considered which makes the new surface appropriate not only for scattering calculations, but also for the evaluation of the vibrational--rotational spectrum of the H/sub 3//sup +/ molecule. Significant deviations are found from the analytic Giese and Gentry potential used in many previous theoretical studies, especially for large and small nonequilibrium H--H separations which are important for vibrational excitation of the H/sub 2/ molecule.more » Vibrational--rotational excitation cross sections have been calculated in the rotational sudden approximation where the vibrational degree of freedom is treated exactly by solving seven vibrationally coupled radial equations. The use of the new surface leads to increased vibrational excitation compared to previous calculations utilizing the same scattering approximation and to excellent agreement at 10 eV with the angle-dependent measurements of Hermann, Schmidt, and Linder.« less

Controlling Heterogeneous Catalysis of Water Dissociation Using Cu-Ni Bimetallic Alloy Surfaces: A Quantum Dynamics Study.

PubMed

Ray, Dhiman; Ghosh, Smita; Tiwari, Ashwani Kumar

2018-06-07

Copper-Nickel bimetallic alloys are emerging heterogeneous catalysts for water dissociation which is the rate determining step of industrially important Water Gas Shift (WGS) reaction. Yet, the detailed quantum dynamics studies of water-surface scattering in literature are limited to pure metal surfaces. We present here, a three dimensional wave-packet dynamics study of water dissociation on Cu-Ni alloy surfaces, using a pseudo diatomic model of water on a London-Eyring-Polanyi-Sato (LEPS) potential energy surface in order to study the effect of initial vibration, rotation and orientation of water molecule on reactivity. For all the chosen surfaces reactivity increases significantly with vibrational excitation. In general, for lower vibrational states the reactivity increases with increasing rotational excitation but it decreases in higher vibrational states. Molecular orientation strongly affects reactivity by helping the molecule to align along the reaction path at higher vibrational states. For different alloys, the reaction probability follows the trend of barrier heights and the surfaces having all Ni atoms in the uppermost layer are much more reactive than the ones with Cu atoms. Hence the nature of the alloy surface and initial quantum state of the incoming molecule significantly influence the reactivity in surface catalyzed water dissociation.

Mechanical vibration of viscoelastic liquid droplets

NASA Astrophysics Data System (ADS)

Sharp, James; Harrold, Victoria

2014-03-01

The resonant vibrations of viscoelastic sessile droplets supported on different substrates were monitored using a simple laser light scattering technique. In these experiments, laser light was reflected from the surfaces of droplets of high Mw poly acrylamide-co-acrylic acid (PAA) dissolved in water. The scattered light was allowed to fall on the surface of a photodiode detector and a mechanical impulse was applied to the drops using a vibration motor mounted beneath the substrates. The mechanical impulse caused the droplets to vibrate and the scattered light moved across the surface of the photodiode. The resulting time dependent photodiode signal was then Fourier transformed to obtain the mechanical vibrational spectra of the droplets. The frequencies and widths of the resonant peaks were extracted for droplets containing different concentrations of PAA and with a range of sizes. This was repeated for PAA loaded water drops on surfaces which displayed different values of the three phase contact angle. The results were compared to a simple model of droplet vibration which considers the formation of standing wave states on the surface of a viscoelastic droplet. We gratefully acknowledge the support of the Leverhulme trust under grant number RPG-2012-702.

Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method

NASA Astrophysics Data System (ADS)

Muthu, S.; Prabhakaran, A.

2014-08-01

In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title compound were recorded in the region 4000 cm-1 to 100 cm-1 and 4000 cm-1 to 400 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of TA in the ground state have been calculated by using density functional theory (DFT) B3LYP method with standard 6-31G(d,p) basis set. The scaled theoretical wavenumber showed very good agreement with the experimental values. The vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electrostatic potential mapped onto an isodensity surface has been obtained. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase.

Response to Tendon Vibration Questions the Underlying Rationale of Proprioceptive Training.

PubMed

Lubetzky, Anat Vilnai; McCoy, Sarah Westcott; Price, Robert; Kartin, Deborah

2017-02-01

Proprioceptive training on compliant surfaces is used to rehabilitate and prevent ankle sprains. The ability to improve proprioceptive function via such training has been questioned. Achilles tendon vibration is used in motor-control research as a form of proprioceptive stimulus. Using measures of postural steadiness with nonlinear measures to elucidate control mechanisms, tendon vibration can be applied to investigate the underlying rationale of proprioceptive training. To test whether the effect of vibration on young adults' postural control depended on the support surface. Descriptive laboratory study. Research laboratory. Thirty healthy adults and 10 adults with chronic ankle instability (CAI; age range = 18-40 years). With eyes open, participants stood in bilateral stance on a rigid plate (floor), memory foam, and a Both Sides Up (BOSU) ball covering a force platform. We applied bilateral Achilles tendon vibration for the middle 20 seconds in a series of 60-second trials and analyzed participants' responses from previbration to vibration (pre-vib) and from vibration to postvibration (vib-post). We calculated anterior-posterior excursion of the center of pressure and complexity index derived from the area under multiscale entropy curves. The excursion response to vibration differed by surface, as indicated by a significant interaction of P < .001 for the healthy group at both time points and for the CAI group vib-post. Although both groups demonstrated increased excursion from pre-vib and from vib-post, a decrease was observed on the BOSU. The complexity response to vibration differed by surface for the healthy group (pre-vib, P < .001). The pattern for the CAI group was similar but not significant. Complexity changes vib-post were the same on all surfaces for both groups. Participants reacted less to ankle vibration when standing on the BOSU as compared with the floor, suggesting that proprioceptive training may not be occurring. Different balance-training paradigms to target proprioception, including tendon vibration, should be explored.

Soliton microdynamics of the generation of new-type nonlinear surface vibrations, dissociation, and surfing diffusion in diatomic crystals of the uranium nitride type

NASA Astrophysics Data System (ADS)

Dubovsky, O. A.; Semenov, V. A.; Orlov, A. V.; Sudarev, V. V.

2014-09-01

The microdynamics of large-amplitude nonlinear vibrations of uranium nitride diatomic lattices has been investigated using the computer simulation and neutron scattering methods at temperatures T = 600-2500°C near the thresholds of the dissociation and destruction of the reactor fuel materials. It has been found using the computer simulation that, in the spectral gap between the frequency bands of acoustic and optical phonons in crystals with an open surface, there are resonances of new-type harmonic surface vibrations and a gap-filling band of their genetic successors, i.e., nonlinear surface vibrations. Experimental measurements of the slow neutron scattering spectra of uranium nitride on the DIN-2PI neutron spectrometer have revealed resonances and bands of these surface vibrations in the spectral gap, as well as higher optical vibration overtones. It has been shown that the solitons and bisolitons initiate the formation and collapse of dynamic pores with the generation of surface vibrations at the boundaries of the cavities, evaporation of atoms and atomic clusters, formation of cracks, and destruction of the material. It has been demonstrated that the mass transfer of nitrogen in cracks and along grain boundaries can occur through the revealed microdynamics mechanism of the surfing diffusion of light nitrogen atoms at large-amplitude soliton waves propagating in the stabilizing sublattice of heavy uranium atoms and in the nitrogen sublattice.

Structural and spectroscopic characterization, reactivity study and charge transfer analysis of the newly synthetized 2-(6-hydroxy-1-benzofuran-3-yl) acetic acid

NASA Astrophysics Data System (ADS)

Murthy, P. Krishna; Krishnaswamy, G.; Armaković, Stevan; Armaković, Sanja J.; Suchetan, P. A.; Desai, Nivedita R.; Suneetha, V.; SreenivasaRao, R.; Bhargavi, G.; Aruna Kumar, D. B.

2018-06-01

The title compound 2-(6-hydroxy-1-benzofuran-3-yl) acetic acid (abbreviated as HBFAA) has been synthetized and characterized by FT-IR, FT-Raman and NMR spectroscopic techniques. Solid state crystal structure of HBFAA has been determined by single crystal X-ray diffraction technique. The crystal structure features O-H⋯O and C-H⋯O intermolecular interactions resulting in a two dimensional supramolecular architecture. The presence of various intermolecular interactions is well supported by the Hirshfeld surface analysis. The molecular properties of HBFAA were performed by Density functional theory (DFT) using B3LYP/6-311G++(d,p) method at ground state in gas phase, compile these results with experimental values and shows mutual agreement. The vibrational spectral analysis were carried out using FT-IR and FT-Raman spectroscopic techniques and assignment of each vibrational wavenumber made on the basis of potential energy distribution (PED). And also frontier orbital analysis (FMOs), global reactivity descriptors, non-linear optical properties (NLO) and natural bond orbital analysis (NBO) of HBFAA were computed with same method. Efforts were made in order to understand global and local reactivity properties of title compound by calculations of MEP, ALIE, BDE and Fukui function surfaces in gas phase, together with thermodynamic properties. Molecular dynamics simulation and radial distribution functions were also used in order to understand the influence of water to the stability of title compound. Charge transfer between molecules of HBFAA has been investigated thanks to the combination of MD simulations and DFT calculations.

SURFACE PHONONS IN THE ORDERED c(2 × 2) PHASE OF Pd ON Au(100)

NASA Astrophysics Data System (ADS)

Chadli, R.; Khater, A.; Tigrine, R.

2013-03-01

The vibrational properties of the Au(100)-c(2 × 2)-Pd ordered phase, which is a stable system in the temperature range of 500 K to 600 K, are presented. This surface alloy is formed by depositing Pd atoms onto the Au(100) surface, and annealing at higher temperatures. The equilibrium structural characteristics, phonon dispersions as well as the local density of phonon states are calculated using the matching theory associated with Green's function formalism evaluated in the harmonic approximation. New surface modes have been found on the ordered metallic surface alloy along the three directions of high symmetry /line{Γ X}, /line{XM}, and /line{MΓ }, in comparison with the clean surface Au(100). Three of them are observed above the bulk bands spectrum.

Correlation of analytical and experimental hot structure vibration results

NASA Technical Reports Server (NTRS)

Kehoe, Michael W.; Deaton, Vivian C.

1993-01-01

High surface temperatures and temperature gradients can affect the vibratory characteristics and stability of aircraft structures. Aircraft designers are relying more on finite-element model analysis methods to ensure sufficient vehicle structural dynamic stability throughout the desired flight envelope. Analysis codes that predict these thermal effects must be correlated and verified with experimental data. Experimental modal data for aluminum, titanium, and fiberglass plates heated at uniform, nonuniform, and transient heating conditions are presented. The data show the effect of heat on each plate's modal characteristics, a comparison of predicted and measured plate vibration frequencies, the measured modal damping, and the effect of modeling material property changes and thermal stresses on the accuracy of the analytical results at nonuniform and transient heating conditions.

Quantum mechanical and spectroscopic (FT-IR, 13C, 1H NMR and UV) investigations of 2-(5-(4-Chlorophenyl)-3-(pyridin-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole by DFT method.

PubMed

Diwaker

2014-07-15

The electronic, NMR, vibrational, structural properties of a new pyrazoline derivative: 2-(5-(4-Chlorophenyl)-3-(pyridine-2-yl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole has been studied using Gaussian 09 software package. Using VEDA 4 program we have reported the PED potential energy distribution of normal mode of vibrations of the title compound. We have also reported the (1)H and (13)C NMR chemical shifts of the title compound using B3LYP level of theory with 6-311++G(2d,2p) basis set. Using time dependent (TD-DFT) approach electronic properties such as HOMO and LUMO energies, electronic spectrum of the title compound has been studied and reported. NBO analysis and MEP surface mapping has also been calculated and reported using ab initio methods. Copyright © 2014 Elsevier B.V. All rights reserved.

Implementation of a vibrationally linked chemical reaction model for DSMC

NASA Technical Reports Server (NTRS)

Carlson, A. B.; Bird, Graeme A.

1994-01-01

A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.

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

Effects on Vibration and Surface Roughness in High Speed Micro End-Milling of Inconel 718 with Minimum Quantity Lubrication

NASA Astrophysics Data System (ADS)

Rahman, Mohamed Abd; Yeakub Ali, Mohammad; Saddam Khairuddin, Amir

2017-03-01

This paper presents the study on vibration and surface roughness of Inconel 718 workpiece produced by micro end-milling using Mikrotools Integrated Multi-Process machine tool DT-110 with control parameters; spindle speed (15000 rpm and 30000 rpm), feed rate (2 mm/min and 4 mm/min) and depth of cut (0.10 mm and 0.15mm). The vibration was measured using DYTRAN accelerometer instrument and the average surface roughness Ra was measured using Wyko NT1100. The analysis of variance (ANOVA) by using Design Expert software revealed that feed rate and depth of cut are the most significant factors on vibration meanwhile for average surface roughness, Ra, spindle speed is the most significant factor.

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.

Vibrational and theoretical study of selected diacetylenes.

PubMed

Roman, Maciej; Baranska, Malgorzata

2013-11-01

Six commonly used disubstituted diacetylenes with short side-chains (RCCCCR, where R=CH2OH, CH2OPh, C(CH3)2OH, C(CH3)3, Si(CH3)3, and Ph) were analyzed using vibrational spectroscopy and quantum-chemical calculations to shed new light on structural and spectroscopic properties of these compounds. Prior to that the conformational analysis of diacetylenes was performed to search the Potential Energy Surface for low-energy minima. Theoretical investigations were followed by the potential energy distribution (PED) analysis to gain deeper insight into FT-Raman and FT-IR spectra that, in some cases, were recorded for the first time for the studied compounds. The analysis was focused mainly on spectral features of the diacetylene system sensitive to the substitution. Shifts of the characteristic bands and changes in bond lengths were observed when changing the substituent. Furthermore, Fermi resonance was observed in the vibrational spectra of some diacetylenes. FT-IR spectra were measured by using two methods, i.e. transmission (with KBr substrate) and Attenuated Total Reflection (ATR), showing the latter adequate and fast tool for IR measurements of diacetylenes. Additionally, Surface Enhanced Raman Spectroscopy (SERS) was applied for phenyl derivative for the first time to study its interaction with metallic nanoparticles that seems to be perpendicular. Copyright © 2013 Elsevier B.V. All rights reserved.

Vibrational density of states and thermodynamics at the nanoscale: the 3D-2D transition in gold nanostructures

PubMed Central

Carles, R.; Benzo, P.; Pécassou, B.; Bonafos, C.

2016-01-01

Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the “text-book” 3D-2D transition on the dynamical behavior is experimentally emphasized. “Anomalies” that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles. PMID:27982080

Vibrational density of states and thermodynamics at the nanoscale: the 3D-2D transition in gold nanostructures

NASA Astrophysics Data System (ADS)

Carles, R.; Benzo, P.; Pécassou, B.; Bonafos, C.

2016-12-01

Surface enhanced Raman scattering (SERS) is generally and widely used to enhance the vibrational fingerprint of molecules located at the vicinity of noble metal nanoparticles. In this work, SERS is originally used to enhance the own vibrational density of states (VDOS) of nude and isolated gold nanoparticles. This offers the opportunity of analyzing finite size effects on the lattice dynamics which remains unattainable with conventional techniques based on neutron or x-ray inelastic scattering. By reducing the size down to few nanometers, the role of surface atoms versus volume atoms become dominant, and the “text-book” 3D-2D transition on the dynamical behavior is experimentally emphasized. “Anomalies” that have been predicted by a large panel of simulations at the atomic scale, are really observed, like the enhancement of the VDOS at low frequencies or the occurrence of localized modes at frequencies beyond the cut-off in bulk. Consequences on the thermodynamic properties at the nanoscale, like the reduction of the Debye temperature or the excess of the specific heat, have been evaluated. Finally the high sensitivity of reminiscent bulk-like phonons on the arrangements at the atomic scale is used to access the morphology and internal disorder of the nanoparticles.

The vibrational properties of Chinese fir wood during moisture sorption process

Treesearch

Jiali Jiang; Jianxiong Lu; Zhiyong Cai

2012-01-01

The vibrational properties of Chinese fir (Cunninghamia lanceolata) wood were investigated in this study as a function of changes in moisture content (MC) and grain direction. The dynamic modulus of elasticity (DMOE) and logarithmic decrement σ were examined using a cantilever beam vibration testing apparatus. It was observed that DMOE and 6 of wood vaned...

Attenuation and velocity dispersion in the exploration seismic frequency band

NASA Astrophysics Data System (ADS)

Sun, Langqiu

In an anelastic medium, seismic waves are distorted by attenuation and velocity dispersion, which depend on petrophysical properties of reservoir rocks. The effective attenuation and velocity dispersion is a combination of intrinsic attenuation and apparent attenuation due to scattering, transmission response, and data acquisition system. Velocity dispersion is usually neglected in seismic data processing partly because of insufficient observations in the exploration seismic frequency band. This thesis investigates the methods of measuring velocity dispersion in the exploration seismic frequency band and interprets the velocity dispersion data in terms of petrophysical properties. Broadband, uncorrelated vibrator data are suitable for measuring velocity dispersion in the exploration seismic frequency band, and a broad bandwidth optimizes the observability of velocity dispersion. Four methods of measuring velocity dispersion in uncorrelated vibrator VSP data are investigated, which are the sliding window crosscorrelation (SWCC) method, the instantaneous phase method, the spectral decomposition method, and the cross spectrum method. Among them, the SWCC method is a new method and has satisfactory robustness, accuracy, and efficiency. Using the SWCC method, velocity dispersion is measured in the uncorrelated vibrator VSP data from three areas with different geological settings, i.e., Mallik gas hydrate zone, McArthur River uranium mines, and Outokumpu crystalline rocks. The observed velocity dispersion is fitted to a straight line with respect to log frequency for a constant (frequency-independent) Q value. This provides an alternative method for calculating Q. A constant Q value does not directly link to petrophysical properties. A modeling study is implemented for the Mallik and McArthur River data to interpret the velocity dispersion observations in terms of petrophysical properties. The detailed multi-parameter petrophysical reservoir models are built according to the well logs; the models' parameters are adjusted by fitting the synthetic data to the observed data. In this way, seismic attenuation and velocity dispersion provide new insight into petrophysics properties at the Mallik and McArthur River sites. Potentially, observations of attenuation and velocity dispersion in the exploration seismic frequency band can improve the deconvolution process for vibrator data, Q-compensation, near-surface analysis, and first break picking for seismic data.

Theoretical and experimental studies on vibrational and nonlinear optic properties of guanidinium 3-nitrobenzoate. Differences and similarity between guanidinium 3-nitrobenzoate and guanidinium 4-nitrobenzoate complexes

NASA Astrophysics Data System (ADS)

Drozd, Marek

2018-03-01

According to literature data two structures of guanidine with nitrobenzoic acids are known. For guanidinium 4-nitrobenzoate the detailed studies of X-ray structure, vibrational and theoretical properties were performed. This compound was classified as second harmonic generator with efficiency of 3.3 times that KDP, standard crystal. On the contrary to mentioned above results for the guanidinium 3-nitrobenzoate the basic X-ray diffraction study was performed, only. On the basis of established crystallographic results, the detailed investigation of geometry and vibrational properties were made on the basis of theoretical calculation. According to this data the equilibrium geometry of investigated molecule was established. On the basis of this calculation the detailed computational studies of vibrational properties were performed. The theoretical IR and Raman frequencies, intensities and PED analysis are presented. Additionally, the NBO charges, HOMO and LUMO shapes and NLO properties of titled crystal were calculated. On the basis of these results the crystal was classified as second order generator in NLO but with bigger efficiency that guanidinium 4-nitorobenzoate compound. The obtained data are compared with experimental crystallographic and vibrational results for real crystal of guanidinium 3-nitrobenzoate. Additionally, the theoretical vibrational spectra are compared with literature calculations of guanidinium 4-nitrobenzoate compound.

Vibrational Sum Frequency Generation Spectroscopy Study of Hydrous Species in Soda Lime Silica Float Glass.

PubMed

Luo, Jiawei; Banerjee, Joy; Pantano, Carlo G; Kim, Seong H

2016-06-21

It is generally accepted that the mechanical properties of soda lime silica (SLS) glass can be affected by the interaction between sodium ions and hydrous species (silanol groups and water molecules) in its surface region. While the amount of these hydrous species can be estimated from hydrogen profiles and infrared spectroscopy, their chemical environment in the glass network is still not well understood. This work employed vibrational sum frequency generation (SFG) spectroscopy to investigate the chemical environment of hydrous species in the surface region of SLS float glass. SLS float glass shows sharp peaks in the OH stretching vibration region in SFG spectra, while the OH stretch peaks of glasses that do not have leachable sodium ions and the OH peaks of water molecules in condensed phases are normally broad due to fast hydrogen bonding dynamics. The hydrous species responsible for the sharp SFG peaks for the SLS float glass were found to be thermodynamically more stable than physisorbed water molecules, did not exchange with D2O, and were associated with the sodium concentration gradient in the dealkalized subsurface region. These results suggested that the hydrous species reside in static solvation shells defined by the silicate network with relatively slow hydrogen bonding dynamics, compared to physisorbed water layers on top of the glass surface. A putative radial distribution of the hydrous species within the SLS glass network was estimated based on the OH SFG spectral features, which could be compared with theoretical distributions calculated from computational simulations.

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.

Smooth polishing of femtosecond laser induced craters on cemented carbide by ultrasonic vibration method

NASA Astrophysics Data System (ADS)

Wang, H. P.; Guan, Y. C.; Zheng, H. Y.

2017-12-01

Rough surface features induced by laser irradiation have been a challenging for the fabrication of micro/nano scale features. In this work, we propose hybrid ultrasonic vibration polishing method to improve surface quality of microcraters produced by femtosecond laser irradiation on cemented carbide. The laser caused rough surfaces are significantly smoothened after ultrasonic vibration polishing due to the strong collision effect of diamond particles on the surfaces. 3D morphology, SEM and AFM analysis has been conducted to characterize surface morphology and topography. Results indicate that the minimal surface roughness of Ra 7.60 nm has been achieved on the polished surfaces. The fabrication of microcraters with smooth surfaces is applicable to molding process for mass production of micro-optical components.

Synthesis, spectroscopic investigation and theoretical studies of 2-((E)-(2-(2-cyanoacetyl)hydrazono)methyl)-4-((E)-phenyldiazenyl)phenyl methyl carbonate

NASA Astrophysics Data System (ADS)

Arokiasamy, A.; Manikandan, G.; Thanikachalam, V.; Gokula Krishnan, K.

2017-04-01

Synthesis and computational optimization studies have been carried out by Hartree-Fock (HF) and Density Functional Theory (DFT-B3LYP) methods with 6-31+G(d, p) basis set for 2-((E)-(2-(2-cyanoacetyl)hydrazono)methyl)-4-((E)-phenyldiazenyl)phenyl methyl carbonate (CHPMC). The stable configuration of CHPMC was confirmed theoretically by potential energy surface scan analysis. The complete vibrational assignments were performed on the basis of total energy distribution (TED) analysis. The vibrational properties studied by IR and Raman spectroscopic data complemented by quantum chemical calculations support the formation of intramolecular hydrogen bond. Furthermore, the UV-Vis spectra are interpreted in terms of TD-DFT quantum chemical calculations. The shapes of the simulated absorption spectra are in good agreement with the experimental data. The comparison between the experimental and theoretical values of FT-IR, FT-Raman vibrational spectra, NMR (1H and 13C) and UV-Vis spectra have also been discussed.

Sensitive ultrasonic vibrometer for very low frequency applications.

PubMed

Cretin, B; Vairac, P; Jachez, N; Pergaud, J

2007-08-01

Ultrasonic measurement of distance is a well-known low cost method but only a few vibrometers have been developed because sensitivity, spatial resolution, and bandwidth are not high or wide enough for standard laboratory applications. Nevertheless, compared to optical vibrometers, two interesting properties should be considered: very low frequency noise (0.1 Hz to 1 kHz) is reduced and the long wavelength enables rough surfaces to be investigated. Moreover, the ultrasonic probe is a differential sensor, without being a mechanical load for the vibrating structure as usual accelerometers based on contacting transducers are. The main specificity of the presented probe is its ultralow noise electronics including a 3/2 order phase locked loop which extracts the phase modulation related to the amplitude of the detected vibration. This article presents the main useful physical aspects and details of the actual probe. The given application is the measurement of the vibration of an isolated optical bench excited at very low frequency with an electromagnetic transducer.

SFG experiment and ab initio study of the chemisorption of CN - on low-index platinum surfaces

NASA Astrophysics Data System (ADS)

Tadjeddine, M.; Flament, J.-P.; Le Rille, A.; Tadjeddine, A.

2006-05-01

A dual analysis is proposed in order to have a better understanding of the adsorption of the cyanide ions on a platinum electrode. The SFG (Sum Frequency Generation) spectroscopy allows the in situ vibrational study and the SFG spectra of the CN - species adsorbed on single crystal Pt electrode allow a systematic study of the low-index platinum surfaces. This experimental work is supported by ab initio calculations using density functional theory and cluster models. For each surface orientation and each geometry, a cluster model of 20-30 Pt atoms has been built in order to interpret the chemisorption of the CN - ions through four kinds of adsorption geometry: on-top or bridge site, bonding via C or N atoms. Geometries have been optimized and adsorption energies, electronic properties and vibrational frequencies have been computed. From the electronic properties, we can propose an analysis of the bonding mechanism for each studied kind of adsorption. The SFG spectra of the CN -/Pt(1 1 1) system present an unique resonance owing to the top C adsorption. It is mainly the same for the CN -/Pt(1 0 0) system. It is also the case for the SFG spectra of the CN -/Pt(1 1 0) system recorded at negative electrochemical voltage; at more positive voltage, a second resonance appears at a lower frequency, owing to the top N adsorption. Experimental and theoretical values of the C-N stretching frequencies are in excellent agreement.

Surface acoustic wave (SAW) vibration sensors.

PubMed

Filipiak, Jerzy; Solarz, Lech; Steczko, Grzegorz

2011-01-01

In the paper a feasibility study on the use of surface acoustic wave (SAW) vibration sensors for electronic warning systems is presented. The system is assembled from concatenated SAW vibration sensors based on a SAW delay line manufactured on a surface of a piezoelectric plate. Vibrations of the plate are transformed into electric signals that allow identification of the sensor and localization of a threat. The theoretical study of sensor vibrations leads us to the simple isotropic model with one degree of freedom. This model allowed an explicit description of the sensor plate movement and identification of the vibrating sensor. Analysis of frequency response of the ST-cut quartz sensor plate and a damping speed of its impulse response has been conducted. The analysis above was the basis to determine the ranges of parameters for vibrating plates to be useful in electronic warning systems. Generally, operation of electronic warning systems with SAW vibration sensors is based on the analysis of signal phase changes at the working frequency of delay line after being transmitted via two circuits of concatenated four-terminal networks. Frequencies of phase changes are equal to resonance frequencies of vibrating plates of sensors. The amplitude of these phase changes is proportional to the amplitude of vibrations of a sensor plate. Both pieces of information may be sent and recorded jointly by a simple electrical unit.

Site-Dependent Vibrational Coupling of CO Adsorbates on Well-Defined Step and Terrace Sites of Monocrystalline Platinum: Mixed-Isotope Studies at Pt(335) and Pt(111) in the Aqueous Electrochemical Environment

DTIC Science & Technology

1994-09-15

and Terrace Sites of Monocrystalline Platinum: Mixed-Isotope Studies at Pt(335) and Pt(1 11) in the Aqueous Electrochemical Environment by Chung S. Kim... monocrystalline metals. These materials have structurally well-defined step and kink structures, which serve as models for the surface defect sites found on...and molecular interactions at stepped monocrystalline electrode surfaces [3,4]. A notable property of Pt(335)/CO is that the CO occupancy at step and

Apparatus for electroplating particles of small dimension

DOEpatents

Yu, C.M.; Illige, J.D.

1980-09-19

The thickness, uniformity, and surface smoothness requirements for surface coatings of glass microspheres for use as targets for laser fusion research are critical. Because of thier minute size, the microspheres are difficult to manipulate and control in electroplating systems. The electroplating apparatus of the present invention addresses these problems by providing a cathode cell having a cell chamber, a cathode and an anode electrically isolated from each other and connected to an electrical power source. During the plating process, the cathode is controllably vibrated along with solution pulse to maintain the particles in random free motion so as to attain the desired properties.

Terahertz vibrational signature of bacterial spores arising from nanostructure decorated endospore surface.

PubMed

Datta, Debopam; Stroscio, Michael A; Dutta, Mitra; Zhang, Weidong; Brown, Elliott R

2018-05-03

This theoretical effort is the first to explore the possible hypothesis that terahertz optical activity of Bacillus spores arises from normal vibrational modes of spore coat subcomponents in the terahertz frequency range. Bacterial strains like Bacillus and Clostridium form spores with a hardened coating made of peptidoglycan to protect its genetic material in harsh conditions. In recent years, electron microscopy and atomic force microscopy has revealed that bacterial spore surfaces are decorated with nanocylinders and honeycomb nanostructures. In this article, a simple elastic continuum model is used to describe the vibration of these nanocylinders mainly in Bacillus subtilis, which also leads to the conclusion that the terahertz signature of these spores arises from the vibration of these nanostructures. Three vibrating modes: radial/longitudinal, torsional and flexural, have been identified and discussed for the nanocylinders. The effect of bound water, which shifts the vibration frequency, is also discussed. The peptidoglycan molecule consists of polar and charged amino acids; hence, the sporal surface local vibrations interact strongly with the terahertz radiation. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Research on the Mechanism of In-Plane Vibration on Friction Reduction

PubMed Central

Wang, Peng; Ni, Hongjian; Wang, Ruihe; Liu, Weili; Lu, Shuangfang

2017-01-01

A modified model for predicting the friction force between drill-string and borehole wall under in-plane vibrations was developed. It was found that the frictional coefficient in sliding direction decreased significantly after applying in-plane vibration on the bottom specimen. The friction reduction is due to the direction change of friction force, elastic deformation of surface asperities and the change of frictional coefficient. Normal load, surface topography, vibration direction, velocity ratio and interfacial shear factor are the main influence factors of friction force in sliding direction. Lower driving force can be realized for a pair of determinate rubbing surfaces under constant normal load by setting the driving direction along the minimum arithmetic average attack angle direction, and applying intense longitudinal vibration on the rubbing pair. The modified model can significantly improve the accuracy in predicting frictional coefficient under vibrating conditions, especially under the condition of lower velocity ratio. The results provide a theoretical gist for friction reduction technology by vibrating drill-string, and provide a reference for determination of frictional coefficient during petroleum drilling process, which has great significance for realizing digitized and intelligent drilling. PMID:28862679

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

A review on preparation of silver nano-particles

NASA Astrophysics Data System (ADS)

Haider, Adawiya J.; Haider, Mohammad J.; Mehde, Mohammad S.

2018-05-01

The term "nano particle" (NP) refers to particle diameter in nanometers in size. Nanoparticles contain a small number of constituent atoms or molecules that differ from the properties inherent in their bulk counterparts, found in various forms such as spherical, triangular, cubic, pentagonal, rod-shaped, shells, elliptical and so on. In this chapter, it has been presented the theoretical concepts of the preparation of AgNPS as powders and collide nanoparticles, techniques of preparation with their characterization (morphology, sign charge and potential value, particle distribution ….etc.). Also, included unique properties of AgNPS that are different from those of their bulk materials like: High surface area to volume ratio effects Quantization of electronic and vibration properties.

Ultrafast inter- and intramolecular vibrational energy transfer between molecules at interfaces studied by time- and polarization-resolved SFG spectroscopy.

PubMed

Yamamoto, Susumu; Ghosh, Avishek; Nienhuys, Han-Kwang; Bonn, Mischa

2010-10-28

We present experimental results on femtosecond time-resolved surface vibrational spectroscopy aimed at elucidating the sub-picosecond reorientational dynamics of surface molecules. The approach, which relies on polarization- and time-resolved surface sum frequency generation (SFG), provides a general means to monitor interfacial reorientational dynamics through vibrations inherent in surface molecules in their electronic ground state. The technique requires an anisotropic vibrational excitation of surface molecules using orthogonally polarized infrared excitation light. The decay of the resulting anisotropy is followed in real-time. We employ the technique to reveal the reorientational dynamics of vibrational transition dipoles of long-chain primary alcohols on the water surface, and of water molecules at the water-air interface. The results demonstrate that, in addition to reorientational motion of specific molecules or molecular groups at the interface, inter- and intramolecular energy transfer processes can serve to scramble the initial anisotropy very efficiently. In the two exemplary cases demonstrated here, energy transfer occurs much faster than reorientational motion of interfacial molecules. This has important implications for the interpretation of static SFG spectra. Finally, we suggest experimental schemes and strategies to decouple effects resulting from energy transfer from those associated with surface molecular motion.

Theoretical Study on Sers of Wagging Vibrations of Benzyl Radical Adsorbed on Silver Electrodes

NASA Astrophysics Data System (ADS)

Wu, De-Yin; Chen, Yan-Li; Tian, Zhong-Qun

2016-06-01

Electrochemical surface-enhanced Raman spectroscopy (EC-SERS) has been used to characterize adsorbed species widely but reaction intermediates rarely on electrodes. In previous studies, the observed SERS signals were proposed from surface benzyl species due to the electrochemical reduction of benzyl chloride on silver electrode surfaces. In this work, we reinvestigated the vibrational assignments of benzyl chloride and benzyl radical as the reaction intermediate. On the basis of density functional theoretical (DFT) calculations and normal mode analysis, our systematical results provide more reasonable new assignments for both surface species. Further, we investigated adsorption configurations, binding energies, and vibrational frequency shifts of benzyl radical interacting with silver. Our calculated results show that the wagging vibration displays significant vibrational frequency shift, strong coupling with some intramolecular modes in the phenyl ring, and significant changes in intensity of Raman signals. The study also provides absolute Raman intensity in benzyl halides and discuss the enhancement effect mainly due to the binding interaction with respect to free benzyl radical.

Vibrational inelastic and charge transfer processes in H++H2 system: An ab initio study

NASA Astrophysics Data System (ADS)

Amaran, Saieswari; Kumar, Sanjay

2007-12-01

State-resolved differential cross sections, total and integral cross sections, average vibrational energy transfer, and the relative probabilities are computed for the H++H2 system using the newly obtained ab initio potential energy surfaces at the full CI/cc-pVQZ level of accuracy which allow for both the direct vibrational inelastic and the charge transfer processes. The quantum dynamics is treated within the vibrational close-coupling infinite-order-sudden approximation approach using the two ab initio quasidiabatic potential energy surfaces. The computed collision attributes for both the processes are compared with the available state-to-state scattering experiments at Ec.m.=20eV. The results are in overall good agreement with most of the observed scattering features such as rainbow positions, integral cross sections, and relative vibrational energy transfers. A comparison with the earlier theoretical study carried out on the semiempirical surfaces (diatomics in molecules) is also made to illustrate the reliability of the potential energy surfaces used in the present work.

Influence of the parameters of a high-frequency acoustic wave on the structure, properties, and plastic flow of metal in the zone of a joint of materials welded by ultrasound-assisted explosive welding

NASA Astrophysics Data System (ADS)

Peev, A. P.; Kuz'min, S. V.; Lysak, V. I.; Kuz'min, E. V.; Dorodnikov, A. N.

2017-05-01

The results of an investigation of the influence of the parameters of high-frequency acoustic wave on the structure and properties of the zone of joint of homogeneous metals bonded by explosive welding under the action of ultrasound have been presented. The influence of the frequency and amplitude of ultrasonic vibrations on the structure and properties of the explosively welded joints compared with the samples welded without the application of ultrasound has been established. The action of high-frequency acoustic waves on the metal leads to a reduction in the dynamic yield stress, which changes the properties of the surface layers of the metal and the conditions of the formation of the joint of the colliding plates upon the explosive welding. It has been shown that the changes in the length and amplitude of waves that arise in the weld joint upon the explosive welding with the simultaneous action of ultrasonic vibrations are connected with a decrease in the magnitude of the deforming pulse and time of action of the compressive stresses that exceed the dynamic yield stress beyond the point of contact.

Simultaneous Measurement of Multiple Mechanical Properties of Single Cells Using AFM by Indentation and Vibration.

PubMed

Zhang, Chuang; Shi, Jialin; Wang, Wenxue; Xi, Ning; Wang, Yuechao; Liu, Lianqing

2017-12-01

The mechanical properties of cells, which are the main characteristics determining their physical performance and physiological functions, have been actively studied in the fields of cytobiology and biomedical engineering and for the development of medicines. In this study, an indentation-vibration-based method is proposed to simultaneously measure the mechanical properties of cells in situ, including cellular mass (m), elasticity (k), and viscosity (c). The proposed measurement method is implemented based on the principle of forced vibration stimulated by simple harmonic force using an atomic force microscope (AFM) system integrated with a piezoelectric transducer as the substrate vibrator. The corresponding theoretical model containing the three mechanical properties is derived and used to perform simulations and calculations. Living and fixed human embryonic kidney 293 (HEK 293) cells were subjected to indentation and vibration to measure and compare their mechanical parameters and verify the proposed approach. The results that the fixed sample cells are more viscous and elastic than the living sample cells and the measured mechanical properties of cell are consistent within, but not outside of the central region of the cell, are in accordance with the previous studies. This work provides an approach to simultaneous measurement of the multiple mechanical properties of single cells using an integrated AFM system based on the principle force vibration and thickness-corrected Hertz model. This study should contribute to progress in biomedical engineering, cytobiology, medicine, early diagnosis, specific therapy and cell-powered robots.

Monte Carlo wave packet study of negative ion mediated vibrationally inelastic scattering of NO from the metal surface

NASA Astrophysics Data System (ADS)

Li, Shenmin; Guo, Hua

2002-09-01

The scattering dynamics of vibrationally excited NO from a metal surface is investigated theoretically using a dissipative model that includes both the neutral and negative ion states. The Liouville-von Neumann equation is solved numerically by a Monte Carlo wave packet method, in which the wave packet is allowed to "jump" between the neutral and negative ion states in a stochastic fashion. It is shown that the temporary population of the negative ion state results in significant changes in vibrational dynamics, which eventually lead to vibrationally inelastic scattering of NO. Reasonable agreement with experiment is obtained with empirical potential energy surfaces. In particular, the experimentally observed facile multiquantum relaxation of the vibrationally highly excited NO is reproduced. The simulation also provides interesting insight into the scattering dynamics.

Effect of vibration on microstructures and mechanical properties of 304 stainless steel GTA welds

NASA Astrophysics Data System (ADS)

Hsieh, Chih-Chun; Lai, Chien-Hong; Wu, Weite

2013-07-01

This study investigates the microstructures and mechanical properties of 304 stainless steel at various vibration frequencies during simultaneous vibration welding. The experimental results demonstrated that simultaneous vibration welding could accelerate the nucleation and grain refinement of the microstructures. The effect of the grain refinement was more evident at the resonant frequency (375 Hz) and a minimum content of residual δ-ferrite (4.0%). The γ phase grew in the preferential orientation of the (111) direction with and without vibration. The full width at half maximum of the diffraction peak widened after the vibration, which was attributed to the grain refinement. The residual stress could be efficiently removed through simultaneous vibration welding when the amplitude of the vibration was increased. Furthermore, the lowest residual stress (139 MPa) was found when the vibration frequency was 375 Hz. The hardness and Young's modulus exhibited slight increases with low and medium frequencies. The hardness values were increased by 7.6% and Young's modulus was increased by 15% when the vibration frequency was resonant (375 Hz).

Synthesis, XRD single crystal structure analysis, vibrational spectral analysis, molecular dynamics and molecular docking studies of 2-(3-methoxy-4-hydroxyphenyl) benzothiazole

NASA Astrophysics Data System (ADS)

Sarau Devi, A.; Aswathy, V. V.; Sheena Mary, Y.; Yohannan Panicker, C.; Armaković, Stevan; Armaković, Sanja J.; Ravindran, Reena; Van Alsenoy, C.

2017-11-01

The vibrational spectra and corresponding vibrational assignments of 2-(3-methoxy-4-hydroxyphenyl)benzothiazole is reported. Single crystal XRD data of the title compound is reported and the orientation of methoxy group is cis to nitrogen atom of the thiazole ring. The phenyl ring breathing modes of the title compound are assigned at 1042 and 731 cm-1 theoretically. The charge transfer within the molecule is studied using frontier molecular orbital analysis. The chemical reactivity descriptors are calculated theoretically. The NMR spectral data predicted theoretically are in good agreement with the experimental data. The strong negative region spread over the phenyl rings, nitrogen atom and oxygen atom of the hydroxyl group in the MEP plot is due to the immense conjugative and hyper conjugative resonance charge delocalization of π-electrons. Molecule sites prone to electrophilic attacks have been determined by analysis of ALIE surfaces, while Fukui functions provided further insight into the local reactivity properties of title molecule. Autoxidation properties have been investigated by calculation of bond dissociation energies (BDEs) of hydrogen abstraction, while BDEs of the rest of the single acyclic bonds were valuable for the further investigation of degradation properties. Calculation of radial distribution functions was performed in order to determine which atoms of the title molecule have pronounced interactions with water molecules. The title compound forms a stable complex with aryl hydrocarbon receptor and can be a lead compound for developing new anti-tumor drug. Antimicrobial properties of the title compound was screened against one bacterial culture Escherchia coli and four fungal cultures viz., Aspergillus niger, Pencillum chrysogenum, Saccharomyces cerevisiae and Rhyzopus stolonifer.

Built-up edge investigation in vibration drilling of Al2024-T6.

PubMed

Barani, A; Amini, S; Paktinat, H; Fadaei Tehrani, A

2014-07-01

Adding ultrasonic vibrations to drilling process results in an advanced hybrid machining process, entitled "vibration drilling". This study presents the design and fabrication of a vibration drilling tool by which both rotary and vibrating motions are applied to drill simultaneously. High frequency and low amplitude vibrations were generated by an ultrasonic transducer with frequency of 19.65 kHz. Ultrasonic transducer was controlled by a MPI ultrasonic generator with 3 kW power. The drilling tool and workpiece material were HSS two-flute twist drill and Al2024-T6, respectively. The aim of this study was investigating on the effect of ultrasonic vibrations on built-up edge, surface quality, chip morphology and wear mechanisms of drill edges. Therefore, these factors were studied in both vibration and ordinary drilling. Based on the achieved results, vibration drilling offers less built-up edge and better surface quality compared to ordinary drilling. Copyright © 2014 Elsevier B.V. All rights reserved.

Response to Tendon Vibration Questions the Underlying Rationale of Proprioceptive Training

PubMed Central

Lubetzky, Anat Vilnai; McCoy, Sarah Westcott; Price, Robert; Kartin, Deborah

2017-01-01

Context: Proprioceptive training on compliant surfaces is used to rehabilitate and prevent ankle sprains. The ability to improve proprioceptive function via such training has been questioned. Achilles tendon vibration is used in motor-control research as a form of proprioceptive stimulus. Using measures of postural steadiness with nonlinear measures to elucidate control mechanisms, tendon vibration can be applied to investigate the underlying rationale of proprioceptive training. Objective: To test whether the effect of vibration on young adults' postural control depended on the support surface. Design: Descriptive laboratory study. Setting: Research laboratory. Patients or Other Participants: Thirty healthy adults and 10 adults with chronic ankle instability (CAI; age range = 18−40 years). Intervention(s): With eyes open, participants stood in bilateral stance on a rigid plate (floor), memory foam, and a Both Sides Up (BOSU) ball covering a force platform. We applied bilateral Achilles tendon vibration for the middle 20 seconds in a series of 60-second trials and analyzed participants' responses from previbration to vibration (pre-vib) and from vibration to postvibration (vib-post). Main Outcome Measure(s): We calculated anterior-posterior excursion of the center of pressure and complexity index derived from the area under multiscale entropy curves. Results: The excursion response to vibration differed by surface, as indicated by a significant interaction of P < .001 for the healthy group at both time points and for the CAI group vib-post. Although both groups demonstrated increased excursion from pre-vib and from vib-post, a decrease was observed on the BOSU. The complexity response to vibration differed by surface for the healthy group (pre-vib, P < .001). The pattern for the CAI group was similar but not significant. Complexity changes vib-post were the same on all surfaces for both groups. Conclusions: Participants reacted less to ankle vibration when standing on the BOSU as compared with the floor, suggesting that proprioceptive training may not be occurring. Different balance-training paradigms to target proprioception, including tendon vibration, should be explored. PMID:28125270

Quantum chemical and experimental studies on the structure and vibrational spectra of an alkaloid-Corlumine

NASA Astrophysics Data System (ADS)

Mishra, Rashmi; Joshi, Bhawani Datt; Srivastava, Anubha; Tandon, Poonam; Jain, Sudha

2014-01-01

The study concentrates on an important natural product, phthalide isoquinoline alkaloid Corlumine (COR) [(6R)-6-[(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl] furo [3,4-e]-1,3-benzodioxol-8(6H)-one] well known to exhibit spasmolytic and GABA antagonist activity. It was fully characterized by a variety of experimental methods including vibrational spectroscopy (IR and Raman), thermal analysis (DSC), UV and SEM. For a better interpretation and analysis of the results quantum chemical calculations employing DFT were also performed. TD-DFT was employed to elucidate electronic properties for both gaseous and solvent environment using IEF-PCM model. Graphical representation of HOMO and LUMO would provide a valuable insight into the nature of reactivity and some of the structural and physical properties of the title molecule. The structure-activity relationship have been interpreted by mapping electrostatic potential surface (MEP), which is valuable information for the quality control of medicines and drug-receptor interactions. Stability of the molecule arising from hyper conjugative interactions, charge delocalisation has been analyzed using natural bond orbital (NBO) analysis. Computation of thermodynamical properties would help to have a deep insight into the molecule for further applications.

Chemical and biological sensing using tuning forks

DOEpatents

Tao, Nongjian; Boussaad, Salah

2012-07-10

A device for sensing a chemical analyte is disclosed. The device is comprised of a vibrating structure having first and second surfaces and having an associated resonant frequency and a wire coupled between the first and second surfaces of the vibrating structure, wherein the analyte interacts with the wire and causes a change in the resonant frequency of the vibrating structure. The vibrating structure can include a tuning fork. The vibrating structure can be comprised of quartz. The wire can be comprised of polymer. A plurality of vibrating structures are arranged in an array to increase confidence by promoting a redundancy of measurement or to detect a plurality of chemical analytes. A method of making a device for sensing a chemical analyte is also disclosed.

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.

Comparison of vibration damping of standard and PDCPD housing of the electric power steering system

NASA Astrophysics Data System (ADS)

Płaczek, M.; Wróbel, A.; Baier, A.

2017-08-01

A comparison of two different types of electric power steering system housing is presented. The first considered type of the housing was a standard one that is made of an aluminium alloy. The second one is made of polydicyclopentadiene polymer (PDCPD) and was produced using the RIM technology. Considered elements were analysed in order to verify their properties of vibrations damping. This property is very important taking into account noise generated by elements of a car’s power steering system. During the carried out tests vibrations of analysed power steering housings were measured using Marco Fiber Composite (MFC) piezoelectric transducers. Results obtained for both considered power steering housings in case of the same parameters of vibrations excitations were measured and juxtaposed. Obtained results were analysed in order to verify if the housing made of PDCPD polymer has better properties of vibration damping than the standard one.

Photomechanical vibration of thin crystals of polar semiconductors

NASA Technical Reports Server (NTRS)

Lagowski, J.; Gatos, H. C.

1974-01-01

It was found that thin crystals of polar (non-centrosymmetric) semiconductors constitute a new type of photosensitive system in which incident illumination is converted into mechanical energy: thus, illumination-induced elastic deformation (bending) was observed on thin (00.1) CdS and (111) GaAs crystals; furthermore, by employing chopped light the crystals were excited to their resonant vibration (photomechanical vibration); the dependence of the amplitude of this vibration on the energy of the incident radiation was found to be similar to the dependence of the surface photovoltage on the energy of the incident radiation (surface photovoltage spectrum). The present findings are consistent with a model based on light-induced modulation of the piezoelectric surface stresses.

Study of lattice defect vibration

NASA Technical Reports Server (NTRS)

Elliott, R. J.

1969-01-01

Report on the vibrations of defects in crystals relates how defects, well localized in a crystal but interacting strongly with the other atoms, change the properties of a perfect crystal. The methods used to solve defect problems relate the properties of an imperfect lattice to the properties of a perfect lattice.

The fictitious force method for efficient calculation of vibration from a tunnel embedded in a multi-layered half-space

NASA Astrophysics Data System (ADS)

Hussein, M. F. M.; François, S.; Schevenels, M.; Hunt, H. E. M.; Talbot, J. P.; Degrande, G.

2014-12-01

This paper presents an extension of the Pipe-in-Pipe (PiP) model for calculating vibrations from underground railways that allows for the incorporation of a multi-layered half-space geometry. The model is based on the assumption that the tunnel displacement is not influenced by the existence of a free surface or ground layers. The displacement at the tunnel-soil interface is calculated using a model of a tunnel embedded in a full space with soil properties corresponding to the soil in contact with the tunnel. Next, a full space model is used to determine the equivalent loads that produce the same displacements at the tunnel-soil interface. The soil displacements are calculated by multiplying these equivalent loads by Green's functions for a layered half-space. The results and the computation time of the proposed model are compared with those of an alternative coupled finite element-boundary element model that accounts for a tunnel embedded in a multi-layered half-space. While the overall response of the multi-layered half-space is well predicted, spatial shifts in the interference patterns are observed that result from the superposition of direct waves and waves reflected on the free surface and layer interfaces. The proposed model is much faster and can be run on a personal computer with much less use of memory. Therefore, it is a promising design tool to predict vibration from underground tunnels and to assess the performance of vibration countermeasures in an early design stage.

Analysis of photothermally induced vibration in metal coated AFM cantilever

NASA Astrophysics Data System (ADS)

Kadri, Shahrul; Fujiwara, Hideki; Sasaki, Keiji

2010-05-01

We report the vibration reduction in the optically driven V-shaped AFM cantilever with 70 nm gold surface coating. The driving laser at 780 nm is intensity modulated at 1 kHz to 100 kHz and focused on the AFM cantilever surface. The cantilever vibration amplitude is monitored by HeNe probe laser. Two features are observed: high vibration amplitude of the cantilever (1) at several kHz modulation frequencies regime and (2) at around its mechanical resonance. In addition, we found that vibration at the resonance peak increases when the excitation spot is positioned farther from the free end of the cantilever.

Influence of vibration on structure rheological properties of a highly concentrated suspension

NASA Astrophysics Data System (ADS)

Ouriev Uriev, Boris N.; Uriev, Naum B.

2005-08-01

The influence of mechanical vibration on the flow properties of a highly concentrated multiphase food system is explored in this work. An experimental set-up was designed and adapted to a conventional rotational rheometer with precise rheological characterization capability. A number of calibration tests were performed prior to fundamental experiments with a highly concentrated chocolate suspension. Also, the prediction of wall slippage in shear flow under vibration was evaluated. Analysis of the boundary conditions shows that no side effects such as wall slippage or the Taylor effect were present during the shear experiment under vibration. It was found that superposition of mechanical vibration and shear flow radically decreases the shear viscosity. Comparison between reference shear viscosities at specified shear rates and those measured under vibration shows considerable differences in flow properties. Conversion of the behaviour of the concentrated suspension from strongly shear-thinning to Newtonian flow is reported. Also, the appearance of vibration-induced dilatancy as a new phenomenon is described. It is suggested to relate such phenomena to the non-equilibrium between structure formation and disintegration under vibration and hydrodynamic forces of shear flow. The influence of vibration on structure formation can be well observed during measurement of the yield value of the chocolate suspension under vibration. Comparison with reference data shows how sensitive the structure of the concentrated suspension is to vibration in general. The effects and observations revealed provide a solid basis for further fundamental investigations of structure formation regularities in the flow of any highly concentrated system. The results also show the technological potential for non-conventional treatment of concentrated, multiphase systems.

A modified barbell-shaped PNN-PZT-PIN piezoelectric ceramic energy harvester

NASA Astrophysics Data System (ADS)

Gao, Xiangyu; Wu, Jingen; Yu, Yang; Dong, Shuxiang

2017-11-01

The quaternary system of relaxor-ferroelectric based Pb(Ni1/3Nb2/3)O3-Pb(ZrxTi1-x)O3-Pb(In0.5Nb0.5)O3 (PNN-PZT-PIN) piezoelectric ceramic at the morphotropic phase boundary was investigated via the solid reaction method. The optimized ceramic with excellent electric properties of ɛr = 8084, d33 = 977 pC/N, kp = 0.61, and Ec = 3.0 kV/cm was fabricated into d33-mode discs with separated surface electrodes, which were arranged in a series connection and, then as a piezo-stack, assembled into a barbell-shaped energy harvester that could bear a strong mechanical vibration. It is found that under a vibration mass-induced bending moment, the energy harvester produces an open circuit voltage of 26.4 Vp-p at the acceleration of 2.5 g at a load of 1.56 MΩ, which is two times higher in comparison to one without surface electrode separation. Its power output is 30 μW at the acceleration of 1 g and 104 μW at 2.5 g, which are even six times higher than that of a previously reported barbell-shaped energy harvester at room-temperature with the same acceleration. The enhanced power output can be attributed to (i) the excellent piezoelectric response of PNN-PZT-PIN ceramic and (ii) harvesting positive and negative charges from the separated surface electrodes other than a full surface electrode on piezoelectric discs under bending moment. Furthermore, the practical test was performed within a car engine, which shows that the PNN-PZT-PIN piezoelectric ceramic is a promising candidate for vibration energy harvesting.

Using piezo-electric material to simulate a vibration environment

DOEpatents

Jepsen, Richard A.; Davie, Neil T.; Vangoethem, Douglas J.; Romero, Edward F.

2010-12-14

A target object can be vibrated using actuation that exploits the piezo-electric ("PE") property. Under combined conditions of vibration and centrifugal acceleration, a centrifugal load of the target object on PE vibration actuators can be reduced by using a counterweight that offsets the centrifugal loading. Target objects are also subjected to combinations of: spin, vibration, and acceleration; spin and vibration; and spin and acceleration.

State-to-state time-of-flight measurements of NO scattering from Au(111): direct observation of translation-to-vibration coupling in electronically nonadiabatic energy transfer.

PubMed

Golibrzuch, Kai; Shirhatti, Pranav R; Altschäffel, Jan; Rahinov, Igor; Auerbach, Daniel J; Wodtke, Alec M; Bartels, Christof

2013-09-12

Translational motion is believed to be a spectator degree of freedom in electronically nonadiabatic vibrational energy transfer between molecules and metal surfaces, but the experimental evidence available to support this view is limited. In this work, we have experimentally determined the translational inelasticity in collisions of NO molecules with a single-crystal Au(111) surface-a system with strong electronic nonadiabaticity. State-to-state molecular beam surface scattering was combined with an IR-UV double resonance scheme to obtain high-resolution time-of-flight data. The measurements include vibrationally elastic collisions (v = 3→3, 2→2) as well as collisions where one or two quanta of molecular vibration are excited (2→3, 2→4) or de-excited (2→1, 3→2, 3→1). In addition, we have carried out comprehensive measurements of the effects of rotational excitation on the translational energy of the scattered molecules. We find that under all conditions of this work, the NO molecules lose a large fraction (∼0.45) of their incidence translational energy to the surface. Those molecules that undergo vibrational excitation (relaxation) during the collision recoil slightly slower (faster) than vibrationally elastically scattered molecules. The amount of translational energy change depends on the surface temperature. The translation-to-rotation coupling, which is well-known for v = 0→0 collisions, is found to be significantly weaker for vibrationally inelastic than elastic channels. Our results clearly show that the spectator view of the translational motion in electronically nonadiabatic vibrational energy transfer between NO and Au(111) is only approximately correct.

Vibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid

NASA Astrophysics Data System (ADS)

Mishra, Soni; Tandon, Poonam; Eravuchira, Pinkie J.; El-Abassy, Rasha M.; Materny, Arnulf

2013-03-01

Density functional theory (DFT) calculations are being performed to investigate the geometric, vibrational, and electronic properties of the chlorogenic acid isomer 3-CQA (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid), a major phenolic compound in coffee. DFT calculations with the 6-311G(d,p) basis set produce very good results. The electrostatic potential mapped onto an isodensity surface has been obtained. A natural bond orbital analysis (NBO) has been performed in order to study intramolecular bonding, interactions among bonds, and delocalization of unpaired electrons. HOMO-LUMO studies give insights into the interaction of the molecule with other species. The calculated HOMO and LUMO energies indicate that a charge transfer occurs within the molecule.

Ultrafast control and monitoring of material properties using terahertz pulses

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

Bowlan, Pamela Renee

These are a set of slides on ultrafast control and monitoring of material properties using terahertz pulses. A few of the topics covered in these slides are: How fast is a femtosecond (fs), Different frequencies probe different properties of molecules or solids, What can a THz pulse do to a material, Ultrafast spectroscopy, Generating and measuring ultrashort THz pulses, Tracking ultrafast spin dynamics in antiferromagnets through spin wave resonances, Coherent two-dimensional THz spectroscopy, and Probing vibrational dynamics at a surface. Conclusions are: Coherent two-dimensional THz spectroscopy: a powerful approach for studying coherence and dynamics of low energy resonances. Applying thismore » to graphene we investigated the very strong THz light mater interaction which dominates over scattering. Useful for studying coupled excitations in multiferroics and monitoring chemical reactions. Also, THz-pump, SHG-probe spectoscopy: an ultrafast, surface sensitive probe of atomic-scale symmetry changes and nonlinear phonon dymanics. We are using this in Bi 2Se 3 to investigate the nonlinear surface phonon dynamics. This is potentially very useful for studying catalysis.« less

Toughening Effect of Microscale Particles on the Tensile and Vibration Properties of S-Glass-Fiber-Reinforced Epoxy Composites

NASA Astrophysics Data System (ADS)

Erkliğ, A.; Bulut, M.; Fayzulla, B.

2018-03-01

The effect of borax, sewage sludge ash, silicon carbide, and perlite microparticles on the tensile, damping, and vibration characteristics of S-glass/epoxy composite laminates was examined Their damping and vibration properties were evaluated experimentally by using the dynamic modal analysis, identifying the response of the fundamental natural frequency to the type and weight content of the particulates. The results obtained showed that the introduction of specific amounts of such particulates into the matrix of S-glass/epoxy composite noticeably improved its mechanical properties.

Fabrication of Slippery Lubricant-Infused Porous Surface with High Underwater Transparency for the Control of Marine Biofouling.

PubMed

Wang, Peng; Zhang, Dun; Sun, Shimei; Li, Tianping; Sun, Yan

2017-01-11

Marine optical instruments are bearing serious biofouling problem, which affects the accuracy of data collected. To solve the biofouling problem of marine optical instruments, a novel instance of slippery lubricant-infused porous surface (SLIPS) with high underwater-transparency was designed over glass substrate via infusing lubricant into its porous microstructure fabricated with hydrothermal method. The advantage of SLIPS as antibiofouling strategy to marine optical instruments was proven by comparing its underwater optical and antibiofouling performances with three kinds of samples (hydrophilic glass sample, textured hydrophilic glass sample, and superhydrophobic glass sample). The modification of SLIPS enhances the underwater-transparency of glass sample within the wavelength of 500-800 nm, for the infusion of lubricant with lower refractive index than glass substrate. In contrast with hydrophilic surface, textured hydrophilic surface and superhydrophobic surface, SLIPS can significantly inhibit bacterial and algal settlements, thereby maintaining high underwater-transparency in both dynamic and static seawater. The inhibition of bacterial and algal settlements over SLIPS results from its liquid-like property. The contact angle hysteresis of water over SLIPS increases with immersion time in seawater under different conditions (static, dynamic, and vibration conditions). Both dynamic and vibration conditions accelerate the failure of SLIPS exposed in seawater. This research provides valuable information for solving biofouling problem of marine optical instruments with SLIPS.

Low-magnitude, high-frequency vibration promotes the adhesion and the osteogenic differentiation of bone marrow-derived mesenchymal stem cells cultured on a hydroxyapatite-coated surface: The direct role of Wnt/β-catenin signaling pathway activation.

PubMed

Chen, Bailing; Lin, Tao; Yang, Xiaoxi; Li, Yiqiang; Xie, Denghui; Zheng, Wenhui; Cui, Haowen; Deng, Weimin; Tan, Xin

2016-11-01

The positive effect of low-magnitude, high‑frequency (LMHF) vibration on implant osseointegration has been demonstrated; however, the underlying cellular and molecular mechanisms remain unknown. The aim of this study was to explore the effect of LMHF vibration on the adhesion and the osteogenic differentiation of bone marrow-derived mesenchymal stem cells (BMSCs) cultured on hydroxyapatite (HA)-coated surfaces in an in vitro model as well as to elucidate the molecular mechanism responsible for the effects of LMHF vibration on osteogenesis. LMHF vibration resulted in the increased expression of fibronectin, which was measured by immunostaining and RT-qPCR. Stimulation of BMSCs by LMHF vibration resulted in the rearrangement of the actin cytoskeleton with more prominent F-actin. Moreover, the expression of β1 integrin, vinculin and paxillin was notably increased following LMHF stimulation. Scanning electron microscope observations revealed that there were higher cell numbers and more extracellular matrix attached to the HA-coated surface in the LMHF group. Alkaline phosphatase activity as well as the expression of osteogenic-specific genes, namely Runx2, osterix, collagen I and osteocalcin, were significantly elevated in the LMHF group. In addition, the protein expression of Wnt10B, β-catenin, Runx2 and osterix was increased following exposure to LMHF vibration. Taken together, the findings of this study indicate that LMHF vibration promotes the adhesion and the osteogenic differentiation of BMSCs on HA-coated surfaces in vitro, and LMHF vibration may directly induce osteogenesis by activating the Wnt/β‑catenin signaling pathway. These data suggest that LMHF vibration enhances the osseointegration of bone to a HA-coated implant, and provide a scientific foundation for improving bone-implant osseointegration through the application of LMHF vibration.

Remote measurement of material properties from radiation force induced vibration of an embedded sphere.

PubMed

Chen, Shigao; Fatemi, Mostafa; Greenleaf, James F

2002-09-01

A quantitative model is presented for a sphere vibrated by two ultrasound beams of frequency omega1 and omega2. Due to the interference of two sound beams, the radiation force has a dynamic component of frequency omega2-omega1. The radiation impedance and mechanical impedance of the sphere are then used to compute the vibration speed of the sphere. Vibration speed versus vibration frequency is measured by laser vibrometer on several spheres, both in water and in gel phantom. These experimental results are used to verify the model. This method can be used to estimate the material properties of the medium (e.g., shear modulus) surrounding the sphere.

Noncontact measurement of vibration using airborne ultrasound.

PubMed

Mater, O B; Remenieras, J P; Bruneel, C; Roncin, A; Patat, F

1998-01-01

A noncontact ultrasonic method for measuring the surface normal vibration of objects was studied. The instrument consists of a pair of 420 kHz ultrasonic air transducers. One is used to emit ultrasounds toward the moving surface, and the other receives the ultrasound reflected from the object under test. Two effects induce a phase modulation on the received signal. The first effect results from the variation of the round trip time interval tau required for the wavefront to go from the emitter to the moving surface and back to the receiver. This is the Doppler effect directly proportional to the surface displacement. The second effect results from the nonlinear parametric interactions of the ultrasonic beams (forward and backward) with the low frequency sound field emitted in the air by the vibrating surface. This latter phenomenon, which is a volume effect, is proportional to the velocity of the vibrating surface and increases with the distance between the transducers and the surface under test. The relative contribution of the Doppler and parametric effects are evaluated, and both have to be taken into account for ultrasonic interferometry in air.

Experimental study on titanium wire drawing with ultrasonic vibration.

PubMed

Liu, Shen; Shan, Xiaobiao; Guo, Kai; Yang, Yuancai; Xie, Tao

2018-02-01

Titanium and its alloys have been widely used in aerospace and biomedical industries, however, they are classified as difficult-to-machine materials. In this paper, ultrasonic vibration is imposed on the die to overcome the difficulties during conventional titanium wire drawing processes at the room temperature. Numerical simulations were performed to investigate the variation of axial stress within the contacting region and study the change of the drawing stress with several factors in terms of the longitudinal amplitude and frequency of the applied ultrasonic vibration, the diameter reduction ratio, and the drawing force. An experimental testing equipment was established to measure the drawing torque and rotational velocity of the coiler drum during the wire drawing process. The result indicates the drawing force increases with the growth of the drawing velocity and the reduction ratio, whether with or without vibrations. Application of either form of ultrasonic vibrations contributes to the further decrease of the drawing force, especially the longitudinal vibration with larger amplitude. SEM was employed to detect the surface morphology of the processed wires drawn under the three circumstances. The surface quality of the drawn wires with ultrasonic vibrations was apparently improved compared with those using conventional method. In addition, the longitudinal and torsional composite vibration was more effective for surface quality improvement than pure longitudinal vibration, however, at the cost of weakened drawing force reduction effect. Copyright © 2017 Elsevier B.V. All rights reserved.

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.

Marshak Lectureship: Vibrational properties of isolated color centers in diamond

NASA Astrophysics Data System (ADS)

Alkauskas, Audrius

In this talk we review our recent work on first-principles calculations of vibrational properties of isolated defect spin qubits and single photon emitters in diamond. These properties include local vibrational spectra, luminescence lineshapes, and electron-phonon coupling. They are key in understanding physical mechanisms behind spin-selective optical initialization and read-out, quantum efficiency of single-photon emitters, as well as in the experimental identification of as yet unknown centers. We first present the methodology to calculate and analyze vibrational properties of effectively isolated defect centers. We then apply the methodology to the nitrogen-vacancy and the silicon-vacancy centers in diamond. First-principles calculations yield important new insights about these important defects. Work performed in collaboration with M. W. Doherty, A. Gali, E. Londero, L. Razinkovas, and C. G. Van de Walle. Supported by the Research Council of Lithuania (Grant M-ERA.NET-1/2015).

Vibrations that live long and prosper

NASA Astrophysics Data System (ADS)

Utz, Arthur L.

2018-06-01

Molecular vibrations can be highly effective promoters of gas-phase chemistry. Now, measurements show that excited vibrational states can survive on metal surfaces far longer than expected — reshaping our understanding of how vibrational excitation might also promote or modify heterogeneously catalysed chemistry on metals.

Annealing induced low coercivity, nanocrystalline Co-Fe-Si thin films exhibiting inverse cosine angular variation

NASA Astrophysics Data System (ADS)

Hysen, T.; Al-Harthi, Salim; Al-Omari, I. A.; Geetha, P.; Lisha, R.; Ramanujan, R. V.; Sakthikumar, D.; Anantharaman, M. R.

2013-09-01

Co-Fe-Si based films exhibit high magnetic moments and are highly sought after for applications like soft under layers in perpendicular recording media to magneto-electro-mechanical sensor applications. In this work the effect of annealing on structural, morphological and magnetic properties of Co-Fe-Si thin films was investigated. Compositional analysis using X-ray photoelectron spectroscopy and secondary ion mass spectroscopy revealed a native oxide surface layer consisting of oxides of Co, Fe and Si on the surface. The morphology of the as deposited films shows mound like structures conforming to the Volmer-Weber growth model. Nanocrystallisation of amorphous films upon annealing was observed by glancing angle X-ray diffraction and transmission electron microscopy. The evolution of magnetic properties with annealing is explained using the Herzer model. Vibrating sample magnetometry measurements carried out at various angles from 0° to 90° to the applied magnetic field were employed to study the angular variation of coercivity. The angular variation fits the modified Kondorsky model. Interestingly, the coercivity evolution with annealing deduced from magneto-optical Kerr effect studies indicates a reverse trend compared to magetisation observed in the bulk. This can be attributed to a domain wall pinning at native oxide layer on the surface of thin films. The evolution of surface magnetic properties is correlated with morphology evolution probed using atomic force microscopy. The morphology as well as the presence of the native oxide layer dictates the surface magnetic properties and this is corroborated by the apparent difference in the bulk and surface magnetic properties.

Measurements of the frame acoustic properties of porous and granular materials

NASA Astrophysics Data System (ADS)

Park, Junhong

2005-12-01

For porous and granular materials, the dynamic characteristics of the solid component (frame) are important design factors that significantly affect the material's acoustic properties. The primary goal of this study was to present an experimental method for measuring the vibration characteristics of this frame. The experimental setup was designed to induce controlled vibration of the solid component while minimizing the influence from coupling between vibrations of the fluid and the solid component. The Biot theory was used to verify this assumption, taking the two dilatational wave propagations and interactions into account. The experimental method was applied to measure the dynamic properties of glass spheres, lightweight microspheres, acoustic foams, and fiberglass. A continuous variation of the frame vibration characteristics with frequency similar to that of typical viscoelastic materials was measured. The vibration amplitude had minimal effects on the dynamic characteristics of the porous material compared to those of the granular material. For the granular material, materials comprised of larger particles and those under larger vibration amplitudes exhibited lower frame wave speeds and larger decay rates.

Mixed quantum-classical simulations of the vibrational relaxation of photolyzed carbon monoxide in a hemoprotein

NASA Astrophysics Data System (ADS)

Schubert, Alexander; Falvo, Cyril; Meier, Christoph

2016-08-01

We present mixed quantum-classical simulations on relaxation and dephasing of vibrationally excited carbon monoxide within a protein environment. The methodology is based on a vibrational surface hopping approach treating the vibrational states of CO quantum mechanically, while all remaining degrees of freedom are described by means of classical molecular dynamics. The CO vibrational states form the "surfaces" for the classical trajectories of protein and solvent atoms. In return, environmentally induced non-adiabatic couplings between these states cause transitions describing the vibrational relaxation from first principles. The molecular dynamics simulation yields a detailed atomistic picture of the energy relaxation pathways, taking the molecular structure and dynamics of the protein and its solvent fully into account. Using the ultrafast photolysis of CO in the hemoprotein FixL as an example, we study the relaxation of vibrationally excited CO and evaluate the role of each of the FixL residues forming the heme pocket.

Removing function model and experiments on ultrasonic polishing molding die

NASA Astrophysics Data System (ADS)

Huang, Qitai; Ni, Ying; Yu, Jingchi

2010-10-01

Low temperature glass molding technology is the main method on volume-producing high precision middle and small diameter optical cells in the future. While the accuracy of the molding die will effect the cell precision, so the high precision molding die development is one of the most important part of the low temperature glass molding technology. The molding die is manufactured from high rigid and crisp metal alloy, with the ultrasonic vibration character of high vibration frequency and concentrative energy distribution; abrasive particles will impact the rigid metal alloy surface with very high speed that will remove the material from the work piece. Ultrasonic can make the rigid metal alloy molding die controllable polishing and reduce the roughness and surface error. Different from other ultrasonic fabrication method, untouched ultrasonic polishing is applied on polish the molding die, that means the tool does not touch the work piece in the process of polishing. The abrasive particles vibrate around the balance position with high speed and frequency under the drive of ultrasonic vibration in the liquid medium and impact the workspace surface, the energy of abrasive particles come from ultrasonic vibration, while not from the direct hammer blow of the tool. So a nummular vibrator simple harmonic vibrates on an infinity plane surface is considered as a model of ultrasonic polishing working condition. According to Huygens theory the sound field distribution on a plane surface is analyzed and calculated, the tool removing function is also deduced from this distribution. Then the simple point ultrasonic polishing experiment is proceeded to certificate the theory validity.

Engine classification using vibrations measured by Laser Doppler Vibrometer on different surfaces

NASA Astrophysics Data System (ADS)

Wei, J.; Liu, Chi-Him; Zhu, Zhigang; Vongsy, Karmon; Mendoza-Schrock, Olga

2015-05-01

In our previous studies, vehicle surfaces' vibrations caused by operating engines measured by Laser Doppler Vibrometer (LDV) have been effectively exploited in order to classify vehicles of different types, e.g., vans, 2-door sedans, 4-door sedans, trucks, and buses, as well as different types of engines, such as Inline-four engines, V-6 engines, 1-axle diesel engines, and 2-axle diesel engines. The results are achieved by employing methods based on an array of machine learning classifiers such as AdaBoost, random forests, neural network, and support vector machines. To achieve effective classification performance, we seek to find a more reliable approach to pick authentic vibrations of vehicle engines from a trustworthy surface. Compared with vibrations directly taken from the uncooperative vehicle surfaces that are rigidly connected to the engines, these vibrations are much weaker in magnitudes. In this work we conducted a systematic study on different types of objects. We tested different types of engines ranging from electric shavers, electric fans, and coffee machines among different surfaces such as a white board, cement wall, and steel case to investigate the characteristics of the LDV signals of these surfaces, in both the time and spectral domains. Preliminary results in engine classification using several machine learning algorithms point to the right direction on the choice of type of object surfaces to be planted for LDV measurements.

Surface plasmon mediated Raman scattering in metal nanoparticles

NASA Astrophysics Data System (ADS)

Bachelier, G.; Mlayah, A.

2004-05-01

The Raman scattering due to confined acoustic vibrations in metal particles is studied theoretically. Various coupling mechanisms between the surface plasmon polaritons and the confined vibrations are investigated. Their relative contribution to the light scattering is discussed. We found that two mechanisms play an important role: (i) modulation of the interband dielectric susceptibility via deformation potential due to pure radial vibrations and (ii) modulation of the surface polarization charges by quadripolar vibrations. The dependence of the Raman spectra on the nanoparticles size and size distribution and on the excitation energy is studied in connection with the nature of the excited plasmon-polariton states. We found a good agreement between calculated line shapes and relatives intensities of the Raman bands and the experimental spectra reported in the literature.

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO).

PubMed

Li, Jun; Carter, Stuart; Bowman, Joel M; Dawes, Richard; Xie, Daiqian; Guo, Hua

2014-07-03

The ro-vibrational spectrum of the simplest Criegee intermediate (CH2OO) has been determined quantum mechanically based on nine-dimensional potential energy and dipole surfaces for its ground electronic state. The potential energy surface is fitted to more than 50 000 high-level ab initio points with a root-mean-square error of 25 cm(-1), using a recently proposed permutation invariant polynomial neural network method. The calculated rotational constants, vibrational frequencies, and spectral intensities of CH2OO are in excellent agreement with experiment. The potential energy surface provides a valuable platform for studying highly excited vibrational and unimolecular reaction dynamics of this important molecule.

The Synthesis of Silicon Carbide in Rhombohedral Form with Different Chemicals

NASA Astrophysics Data System (ADS)

KARİPER, İ. AFŞIN

2017-06-01

This study describes the attempt at producing silicon carbide using a simpler and less costly method. Within the study, XRD, EDX, and FTIR analyses were performed to determine the structural properties of the product, and SEM analyses were used to identify its surface properties. The characteristics such as porosity and surface area were determined through BET analysis. The starting reagents were compared with the product using FTIR analysis, whereas the product was compared with a sample of SiC procured from a supplier who manufactures high-purity products through BET analysis. In EDX analysis, approximately 72 pct Si and 28 pct C were identified. The vibrational peaks of the synthesized product (characteristics Si-C bonds) were observed at around 1076 cm-1 (FTIR analysis). At the same time, the outcomes were compared with major publications in the literature.

Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations

NASA Astrophysics Data System (ADS)

Meng, Qingyong; Meyer, Hans-Dieter

2015-10-01

Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in the present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed.

Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations

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

Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn; Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de

2015-10-28

Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in themore » present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed.« less

Monitoring Strategies of Earth Dams by Ground-Based Radar Interferometry: How to Extract Useful Information for Seismic Risk Assessment.

PubMed

Di Pasquale, Andrea; Nico, Giovanni; Pitullo, Alfredo; Prezioso, Giuseppina

2018-01-16

The aim of this paper is to describe how ground-based radar interferometry can provide displacement measurements of earth dam surfaces and of vibration frequencies of its main concrete infrastructures. In many cases, dams were built many decades ago and, at that time, were not equipped with in situ sensors embedded in the structure when they were built. Earth dams have scattering properties similar to landslides for which the Ground-Based Synthetic Aperture Radar (GBSAR) technique has been so far extensively applied to study ground displacements. In this work, SAR and Real Aperture Radar (RAR) configurations are used for the measurement of earth dam surface displacements and vibration frequencies of concrete structures, respectively. A methodology for the acquisition of SAR data and the rendering of results is described. The geometrical correction factor, needed to transform the Line-of-Sight (LoS) displacement measurements of GBSAR into an estimate of the horizontal displacement vector of the dam surface, is derived. Furthermore, a methodology for the acquisition of RAR data and the representation of displacement temporal profiles and vibration frequency spectra of dam concrete structures is presented. For this study a Ku-band ground-based radar, equipped with horn antennas having different radiation patterns, has been used. Four case studies, using different radar acquisition strategies specifically developed for the monitoring of earth dams, are examined. The results of this work show the information that a Ku-band ground-based radar can provide to structural engineers for a non-destructive seismic assessment of earth dams.

Experimental study of the effects of surface mucus viscosity on the glottic cycle.

PubMed

Ayache, Stéphane; Ouaknine, Maurice; Dejonkere, Philippe; Prindere, Pierre; Giovanni, Antoine

2004-03-01

Numerous clinical findings indicate that viscosity of laryngeal mucosa is a crucial factor in glottal perfomance. Experience using experimental test benches has shown the importance of humidifying air stream used to induce vibration in excised larynges. Nevertheless, there is a lack of knowledge particularly regarding the physicochemical properties of laryngeal mucus. The purpose of this study was to research vocal fold vibration in excised larynges using artificial mucus of precisely known viscosity. Eight freshly harvested porcine larynges were examined. Parameters measured were Fo and vocal fold contact time. Measurements were performed under three conditions: basal (no fluid application on vocal cord surface), after application of a fluid of 60cP viscosity (Visc60), and after application of a fluid of 100cP viscosity (Visc100). Electroglottographic measurements were performed at two different times for each condition: 1 s after airflow onset (T1) and 6 seconds after airflow onset (T2). Statistical analysis consisted of comparing data obtained under each condition at T1 and T2. The results showed a significant decrease in Fo after application of Visc60 and Visc100 fluids and a decrease in Fo at T2. Closure time was significantly higher under Visc60 conditions and under Visc100 conditions than under basal conditions. Application of artificial mucus to the mucosa of the vocal folds lowered vibratory frequency and prolonged the contact phase. Our interpretation of this data is that the presence of mucus on the surface of the vocal folds generated superficial tension and caused adhesion, which is a source of nonlinearity in vocal vibration.

Human annoyance, acceptability and concern as responses to vibration from the construction of Light Rapid Transit lines in residential environments.

PubMed

Wong-McSweeney, D; Woodcock, J S; Peris, E; Waddington, D C; Moorhouse, A T; Redel-Macías, M D

2016-10-15

The aim of this paper is to investigate the use of different self-reported measures for assessing the human response to environmental vibration from the construction of an urban LRT (Light Rapid Transit) system. The human response to environmental stressors such as vibration and noise is often expressed in terms of exposure-response relationships that describe annoyance as a function of the magnitude of the vibration. These relationships are often the basis of noise and vibration policy and the setting of limit values. This paper examines measures other than annoyance by expressing exposure-response relationships for vibration in terms of self-reported concern about property damage and acceptability. The exposure-response relationships for concern about property damage and for acceptability are then compared with those for annoyance. It is shown that concern about property damage occurs at vibration levels well below those where there is any risk of damage. Earlier research indicated that concern for damage is an important moderator of the annoyance induced. Acceptability, on the other hand, might be influenced by both annoyance and concern, as well as by other considerations. It is concluded that exposure-response relationships expressing acceptability as a function of vibration exposure could usefully complement existing relationships for annoyance in future policy decisions regarding environmental vibration. The results presented in this paper are derived from data collected through a socio-vibration survey (N=321) conducted for the construction of an urban LRT in the United Kingdom. Copyright © 2016. Published by Elsevier B.V.

Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water.

PubMed

Kitamura, Yukichi; Takenaka, Norio; Koyano, Yoshiyuki; Nagaoka, Masataka

2014-08-12

We have proposed a new theoretical methodology to clarify the microscopic nature of the vibrational properties in solution, which consists of a combination of the vibrational frequency analyses (VFAs) with two kinds of Hessian matrices, that is, the effective Hessian on the free energy surface (free energy Hessian: "FE-Hessian") and the instantaneous one (instantaneous normal mode Hessian: "INM-Hessian") within QM/MM framework. In these VFAs, the Hessians were obtained by the analytical approach, having the advantages from the aspect of both the computational efficiency and accuracy in comparison to those obtained by the numerical one. In the present study, we have applied them to the glycine aqueous solution. First, by using the VFA with the FE-Hessian (VFA-FEH), we estimated the vibrational frequency shifts induced by solvent water molecules. The calculated values were quantitatively in agreement with experimental ones. It was clearly demonstrated that such vibrational shifts are attributed to not only the structural relaxation but also the explicit solute-solvent interactions (i.e., interatomic interactions). Second, by using the VFA with the INM-Hessian (VFA-INMH), the vibrational spectra in solution were investigated through the vibrational INM densities of states (DOS). By the comparison between the spectroscopic features and the microscopic solvation structure around glycine molecule, it was found that the frequency shifts and bandwidths in IR spectra are closely correlated with the hydrogen bonding (HB) network formations. In particular, the instantaneous changes of vibrational states of the hydroxyl group and carbonyl one, showing apparently inverse tendency on the strength of the HB interaction, can be explained very well on the basis of two different mechanisms, that is, the direct change of electron density in the bonding orbitals and the indirect one due to hyperconjugation between the lone electron pair and the antibonding orbitals, respectively. In conclusion, the present dual VFA approach is a quite useful strategy to interpret the microscopic origin of the experimental vibrational spectra.

Fingertip contact suppresses the destabilizing influence of leg muscle vibration

NASA Technical Reports Server (NTRS)

Lackner, J. R.; Rabin, E.; DiZio, P.

2000-01-01

Touch of the hand with a stationary surface at nonmechanically supportive force levels (<1 N) greatly attenuates postural sway during quiet stance. We predicted such haptic contact would also suppress the postural destabilization caused by vibrating the right peroneus brevis and longus muscles of subjects standing heel-to-toe with eyes closed. In experiment 1, ten subjects were tested under four conditions: no-vibration, no-touch; no-vibration, touch; vibration, no-touch; and vibration, touch. A hand-held physiotherapy vibrator (120 Hz) was applied approximately 5 cm above the malleolous to stimulate the peroneus longus and brevis tendons. Touch conditions involved contact of the right index finger with a laterally positioned surface (<1 N of force) at waist height. Vibration in the absence of finger contact greatly increased the mean sway amplitude of the center of pressure and of the head relative to the no-vibration, no-touch control condition (P < 0.001). The touch, no-vibration and touch-vibration conditions were not significantly different (P > 0.05) from each other and both had significantly less mean sway amplitude of head and of center of pressure than the other conditions (P < 0.01). In experiment 2, eight subjects stood heel-to-toe under touch and no-touch conditions involving 40-s duration trials of peroneus tendon vibration at different duty cycles: 1-, 2-, 3-, and 4-s ON and OFF periods. The vibrator was attached to the subject's leg and remotely activated. In the no-touch conditions, subjects showed periodic postural disruptions contingent on the duty cycle and mirror image rebounds with the offset of vibration. In the touch conditions, subjects were much less disrupted and showed compensations occurring within 500 ms of vibration onset and mirror image rebounds with vibration offset. Subjects were able to suppress almost completely the destabilizing influence of the vibration in the 3- and 4-s duty cycle trials. These experiments show that haptic contact of the hand with a stable surface can suppress abnormal proprioceptive and motor signals in leg muscles.

Changes in tibialis anterior corticospinal properties after acute prolonged muscle vibration.

PubMed

Farabet, Adrien; Souron, Robin; Millet, Guillaume Y; Lapole, Thomas

2016-06-01

Prolonged local vibration is known to impair muscle performance. While involved mechanisms were previously evidenced at the spinal level, changes at the cortical level were also hypothesized. The aims of the present study were to investigate the effects of 30 min of 100-Hz tibialis anterior muscle vibration on force production capacities and to further identify the respective changes in spinal loop properties, descending voluntary drive and corticospinal properties. Thirteen subjects were tested before and after a vibration condition, and before and after a resting control condition. Maximal voluntary contraction (MVC) in dorsiflexion was measured. Transcranial magnetic stimulation was superimposed during MVCs to assess cortical voluntary activation (VATMS), motor-evoked potential amplitude (MEP) and cortical silent period length (CSP). MEP and CSP were also measured during 50 and 75 % MVC contractions. Spinal excitability was investigated by mean of H-reflex. There were no vibration effects on MVC (p = 0.805), maximal EMG activity (p = 0.653), VATMS (p = 1), and CSP (p = 0.877). Vibration tended to decrease MEP amplitude (p = 0.117). H-reflex amplitude was depressed following vibration (p = 0.008). Dorsiflexion maximal force production capacities were unaffected by 30 min of tibialis anterior muscle vibration, despite spinal loop and corticospinal excitabilities being reduced. These findings suggest that acute prolonged vibration has the potential to modulate corticospinal excitability of lower limb muscles without a concomitant functional consequence.

Active control of sound transmission through partitions composed of discretely controlled modules

NASA Astrophysics Data System (ADS)

Leishman, Timothy W.

This thesis provides a detailed theoretical and experimental investigation of active segmented partitions (ASPs) for the control of sound transmission. ASPs are physically segmented arrays of interconnected acoustically and structurally small modules that are discretely controlled using electronic controllers. Theoretical analyses of the thesis first address physical principles fundamental to ASP modeling and experimental measurement techniques. Next, they explore specific module configurations, primarily using equivalent circuits. Measured normal-incidence transmission losses and related properties of experimental ASPs are determined using plane wave tubes and the two-microphone transfer function technique. A scanning laser vibrometer is also used to evaluate distributed transmitting surface vibrations. ASPs have the inherent potential to provide excellent active sound transmission control (ASTC) through lightweight structures, using very practical control strategies. The thesis analyzes several unique ASP configurations and evaluates their abilities to produce high transmission losses via global minimization of normal transmitting surface vibrations. A novel dual diaphragm configuration is shown to employ this strategy particularly well. It uses an important combination of acoustical actuation and mechano-acoustical segmentation to produce exceptionally high transmission loss (e.g., 50 to 80 dB) over a broad frequency range-including lower audible frequencies. Such performance is shown to be comparable to that produced by much more massive partitions composed of thick layers of steel or concrete and sand. The configuration uses only simple localized error sensors and actuators, permitting effective use of independent single-channel controllers in a decentralized format. This work counteracts the commonly accepted notion that active vibration control of partitions is an ineffective means of controlling sound transmission. With appropriate construction, actuation, and error sensing, ASPs can achieve high sound transmission loss through efficient global control of transmitting surface vibrations. This approach is applicable to a wide variety of source and receiving spaces-and to both near fields and far fields.

Vibrational and Thermal Properties of Oxyanionic Crystals

NASA Astrophysics Data System (ADS)

Korabel'nikov, D. V.

2018-03-01

The vibrational and thermal properties of dolomite and alkali chlorates and perchlorates were studied in the gradient approximation of density functional theory using the method of a linear combination of atomic orbitals (LCAO). Long-wave vibration frequencies, IR and Raman spectra, and mode Gruneisen parameters were calculated. Equation-of-state parameters, thermodynamic potentials, entropy, heat capacity, and thermal expansion coefficient were also determined. The thermal expansion coefficient of dolomite was established to be much lower than for chlorates and perchlorates. The temperature dependence of the heat capacity at T > 200 K was shown to be generally governed by intramolecular vibrations.

Tunable Passive Vibration Suppressor

NASA Technical Reports Server (NTRS)

Boechler, Nicholas (Inventor); Dillon, Robert Peter (Inventor); Daraio, Chiara (Inventor); Davis, Gregory L. (Inventor); Shapiro, Andrew A. (Inventor); Borgonia, John Paul C. (Inventor); Kahn, Daniel Louis (Inventor)

2016-01-01

An apparatus and method for vibration suppression using a granular particle chain. The granular particle chain is statically compressed and the end particles of the chain are attached to a payload and vibration source. The properties of the granular particles along with the amount of static compression are chosen to provide desired filtering of vibrations.

SERS of semiconducting nanoparticles (TiO{sub 2} hybrid composites).

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

Musumeci, A.; Gosztola, D.; Schiller, T.

Raman scattering of molecules adsorbed on the surface of TiO{sub 2} nanoparticles was investigated. We find strong enhancement of Raman scattering in hybrid composites that exhibit charge transfer absorption with TiO{sub 2} nanoparticles. An enhancement factor up to {approx}10{sup 3} was observed in the solutions containing TiO{sub 2} nanoparticles and biomolecules, including the important class of neurotransmitters such as dopamine and dopac (3,4-dihydroxy-phenylacetic acid). Only selected vibrations are enhanced, indicating molecular specificity due to distinct binding and orientation of the biomolecules coupled to the TiO{sub 2} surface. All enhanced modes are associated with the asymmetric vibrations of attached molecules thatmore » lower the symmetry of the charge transfer complex. The intensity and the energy of selected vibrations are dependent on the size and shape of nanoparticle support. Moreover, we show that localization of the charge in quantized nanoparticles (2 nm), demonstrated as the blue shift of particle absorption, diminishes SERS enhancement. Importantly, the smallest concentration of adsorbed molecules shows the largest Raman enhancements suggesting the possibility for high sensitivity of this system in the detection of biomolecules that form a charge transfer complex with metal oxide nanoparticles. The wavelength-dependent properties of a hybrid composite suggest a Raman resonant state. Adsorbed molecules that do not show a charge transfer complex show weak enhancements probably due to the dielectric cavity effect.« less

SERS of semiconducting nanoparticles (TIO{sub 2} hybrid composites).

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

Rajh, T.; Musumeci, A.; Gosztola, D.

Raman scattering of molecules adsorbed on the surface of TiO{sub 2} nanoparticles was investigated. We find strong enhancement of Raman scattering in hybrid composites that exhibit charge transfer absorption with TiO{sub 2} nanoparticles. An enhancement factor up to {approx}10{sup 3} was observed in the solutions containing TiO{sub 2} nanoparticles and biomolecules, including the important class of neurotransmitters such as dopamine and dopac (3,4-dihydroxy-phenylacetic acid). Only selected vibrations are enhanced, indicating molecular specificity due to distinct binding and orientation of the biomolecules coupled to the TiO{sub 2} surface. All enhanced modes are associated with the asymmetric vibrations of attached molecules thatmore » lower the symmetry of the charge transfer complex. The intensity and the energy of selected vibrations are dependent on the size and shape of nanoparticle support. Moreover, we show that localization of the charge in quantized nanoparticles (2 nm), demonstrated as the blue shift of particle absorption, diminishes SERS enhancement. Importantly, the smallest concentration of adsorbed molecules shows the largest Raman enhancements suggesting the possibility for high sensitivity of this system in the detection of biomolecules that form a charge transfer complex with metal oxide nanoparticles. The wavelength-dependent properties of a hybrid composite suggest a Raman resonant state. Adsorbed molecules that do not show a charge transfer complex show weak enhancements probably due to the dielectric cavity effect.« less

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.

Transducer senses displacements of panels subjected to vibration

NASA Technical Reports Server (NTRS)

Pea, R. O.

1965-01-01

Inductive vibration sensor measures the surface displacement of nonferrous metal panels subjected to vibration or flutter. This transducer does not make any physical contact with the test panel when measuring.

Transonic streamline of symmetric wing under the influence unilateral oscillations characterized by the spectrum of two frequencies

NASA Astrophysics Data System (ADS)

Zamuraev, V. P.; Kalinina, A. P.

2017-10-01

Forced high-frequency vibrations of the airfoil surface part with the amplitude almost equal to the sound velocity can change significantly the lift force of the symmetric profile streamlined at zero angle of attack. The oscillation consists of two harmonics. The ratio of harmonics frequencies values is equal to 2. The present work shows that the aerodynamic properties depend significantly on the specific energy contribution of each frequency.

Changes in solidified microstructures

NASA Technical Reports Server (NTRS)

Wallace, J. F.

1984-01-01

The properties and casting behavior of metals are significantly affected by their cast structure. This structure is optimized by producing columnar versus equiaxed grains and coarse versus fine grains by controlling solidification conditions. The transition from columnar to equiaxed grains is favored by: constitutional supercooling with effective nucleation of free dendrites; melting off and transport of dendrite tips and arms; mechanical vibration; falling down of free dendrites from a chilled top surface; and induced flow in the solidifying structure by oscillation of rotation.

Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm(-1) studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations.

PubMed

Tasinato, Nicola; Regini, Giorgia; Stoppa, Paolo; Pietropolli Charmet, Andrea; Gambi, Alberto

2012-06-07

Difluoromethane (CH(2)F(2), HFC-32) is a molecule used in refrigerant mixtures as a replacement of the more environmentally hazardous, ozone depleting, chlorofluorocarbons. On the other hand, presenting strong vibration-rotation bands in the 9 μm atmospheric window, it is a greenhouse gas which contributes to global warming. In the present work, the vibrational and ro-vibrational properties of CH(2)F(2), providing basic data for its atmospheric modeling, are studied in detail by coupling medium resolution Fourier transform infrared spectroscopy to high-level electronic structure ab initio calculations. Experimentally a full quantum assignment and accurate integrated absorption cross sections are obtained up to 5000 cm(-1). Ab initio calculations are carried out by using CCSD(T) theory and large basis sets of either the correlation consistent or atomic natural orbital hierarchies. By using vibrational perturbation theory to second order a complete set of vibrational and ro-vibrational parameters is derived from the ab initio quartic anharmonic force fields, which well compares with the spectroscopic constants retrieved experimentally. An excellent agreement between theory and experiment is achieved for vibrational energy levels and integrated absorption cross sections: transition frequencies up to four quanta of vibrational excitation are reproduced with a root mean square deviation (RMSD) of 7 cm(-1) while intensities are predicted within few km mol(-1) from the experiment. Basis set performances and core correlation effects are discussed throughout the paper. Particular attention is focused in the understanding of the anharmonic couplings which rule the vibrational dynamics of the |ν(1)>, |2ν(8)>, |2ν(2)> three levels interacting system. The reliability of the potential energy and dipole moment surfaces in reproducing the vibrational eigenvalues and intensities as well as in modeling the vibrational and ro-vibrational mixings over the whole 400-5000 cm(-1) region is also demonstrated by spectacular spectral simulations carried out by using the ro-vibrational Hamiltonian constants, and the relevant coupling terms, obtained from the perturbation treatment of the ab initio anharmonic force field. The present results suggest CH(2)F(2) as a prototype molecule to test ab initio calculations and theoretical models.

Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm-1 studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations

NASA Astrophysics Data System (ADS)

Tasinato, Nicola; Regini, Giorgia; Stoppa, Paolo; Charmet, Andrea Pietropolli; Gambi, Alberto

2012-06-01

Difluoromethane (CH2F2, HFC-32) is a molecule used in refrigerant mixtures as a replacement of the more environmentally hazardous, ozone depleting, chlorofluorocarbons. On the other hand, presenting strong vibration-rotation bands in the 9 μm atmospheric window, it is a greenhouse gas which contributes to global warming. In the present work, the vibrational and ro-vibrational properties of CH2F2, providing basic data for its atmospheric modeling, are studied in detail by coupling medium resolution Fourier transform infrared spectroscopy to high-level electronic structure ab initio calculations. Experimentally a full quantum assignment and accurate integrated absorption cross sections are obtained up to 5000 cm-1. Ab initio calculations are carried out by using CCSD(T) theory and large basis sets of either the correlation consistent or atomic natural orbital hierarchies. By using vibrational perturbation theory to second order a complete set of vibrational and ro-vibrational parameters is derived from the ab initio quartic anharmonic force fields, which well compares with the spectroscopic constants retrieved experimentally. An excellent agreement between theory and experiment is achieved for vibrational energy levels and integrated absorption cross sections: transition frequencies up to four quanta of vibrational excitation are reproduced with a root mean square deviation (RMSD) of 7 cm-1 while intensities are predicted within few km mol-1 from the experiment. Basis set performances and core correlation effects are discussed throughout the paper. Particular attention is focused in the understanding of the anharmonic couplings which rule the vibrational dynamics of the |ν1⟩, |2ν8⟩, |2ν2⟩ three levels interacting system. The reliability of the potential energy and dipole moment surfaces in reproducing the vibrational eigenvalues and intensities as well as in modeling the vibrational and ro-vibrational mixings over the whole 400-5000 cm-1 region is also demonstrated by spectacular spectral simulations carried out by using the ro-vibrational Hamiltonian constants, and the relevant coupling terms, obtained from the perturbation treatment of the ab initio anharmonic force field. The present results suggest CH2F2 as a prototype molecule to test ab initio calculations and theoretical models.

Modulating Phonation Through Alteration of Vocal Fold Medial Surface Contour

PubMed Central

Mau, Ted; Muhlestein, Joseph; Callahan, Sean; Chan, Roger W.

2012-01-01

Objectives 1. To test whether alteration of the vocal fold medial surface contour can improve phonation. 2. To demonstrate that implant material properties affect vibration even when implant is deep to the vocal fold lamina propria. Study Design Induced phonation of excised human larynges. Methods Thirteen larynges were harvested within 24 hours post-mortem. Phonation threshold pressure (PTP) and flow (PTF) were measured before and after vocal fold injections using either calcium hydroxylapatite (CaHA) or hyaluronic acid (HA). Small-volume injections (median 0.0625 mL) were targeted to the infero-medial aspect of the thyroarytenoid (TA) muscle. Implant locations were assessed histologically. Results The effect of implantation on PTP was material-dependent. CaHA tended to increase PTP, whereas HA tended to decrease PTP (Wilcoxon test P = 0.00013 for onset). In contrast, the effect of implantation on PTF was similar, with both materials tending to decrease PTF (P = 0.16 for onset). Histology confirmed implant presence in the inferior half of the vocal fold vertical thickness. Conclusions Taken together, these data suggested the implants may have altered the vocal fold medial surface contour, potentially resulting in a less convergent or more rectangular glottal geometry as a means to improve phonation. An implant with a closer viscoelastic match to vocal fold cover is desirable for this purpose, as material properties can affect vibration even when the implant is not placed within the lamina propria. This result is consistent with theoretical predictions and implies greater need for surgical precision in implant placement and care in material selection. PMID:22865592

Remote measurement of material properties from radiation force induced vibration of an embedded sphere

NASA Astrophysics Data System (ADS)

Chen, Shigao; Fatemi, Mostafa; Greenleaf, James F.

2002-09-01

A quantitative model is presented for a sphere vibrated by two ultrasound beams of frequency omega1 and omega2. Due to the interference of two sound beams, the radiation force has a dynamic component of frequency omega]2-[omega1. The radiation impedance and mechanical impedance of the sphere are then used to compute the vibration speed of the sphere. Vibration speed versus vibration frequency is measured by laser vibrometer on several spheres, both in water and in gel phantom. These experimental results are used to verify the model. This method can be used to estimate the material properties of the medium (e.g., shear modulus) surrounding the sphere. copyright 2002 Acoustical Society of America.

Apparatus for electroplating particles of small dimension

DOEpatents

Yu, Conrad M.; Illige, John D.

1982-01-01

The thickness, uniformity, and surface smoothness requirements for surface coatings of glass microspheres for use as targets for laser fusion research are critical. Because of their minute size, the microspheres are difficult to manipulate and control in electroplating systems. The electroplating apparatus (10) of the present invention addresses these problems by providing a cathode cell (20) having a cell chamber (22), a cathode (23) and an anode (26) electrically isolated from each other and connected to an electrical power source (24). During the plating process, the cathode (23) is controllably vibrated along with solution pulse to maintain the particles in random free motion so as to attain the desired properties.

Characteristics of the mechanical milling on the room temperature ferromagnetism and sensing properties of TiO2 nanoparticles

NASA Astrophysics Data System (ADS)

Bolokang, A. S.; Cummings, F. R.; Dhonge, B. P.; Abdallah, H. M. I.; Moyo, T.; Swart, H. C.; Arendse, C. J.; Muller, T. F. G.; Motaung, D. E.

2015-03-01

We report on the correlation between defect-related emissions, the magnetization and sensing of TiO2 nanoparticles (NPs) prepared by milling method. Surface morphology analyses showed that the size of the TiO2 NPs decreases with milling time. Raman and XRD studies demonstrated that the structural properties of the TiO2 transform to orthorhombic structure upon milling. Magnetization improved with an increase of a defect-related band originating from oxygen vacancies (VO), which can be ascribed to a decrease in the size of the NPs due to the milling time. Moreover, the longer-milled TiO2 exhibited enhanced gas-sensing properties to humidity in terms of sensor response, with about 12 s response time at room temperature. A combination of photoluminescence, X-ray photoelectron spectroscopy, vibrating sample magnetometer and sensing analyses demonstrated that a direct relation exists between the magnetization, sensing and the relative occupancy of the VO present on the surface of TiO2 NPs.

Computer simulation of surface and film processes

NASA Technical Reports Server (NTRS)

Tiller, W. A.; Halicioglu, M. T.

1984-01-01

All the investigations which were performed employed in one way or another a computer simulation technique based on atomistic level considerations. In general, three types of simulation methods were used for modeling systems with discrete particles that interact via well defined potential functions: molecular dynamics (a general method for solving the classical equations of motion of a model system); Monte Carlo (the use of Markov chain ensemble averaging technique to model equilibrium properties of a system); and molecular statics (provides properties of a system at T = 0 K). The effects of three-body forces on the vibrational frequencies of triatomic cluster were investigated. The multilayer relaxation phenomena for low index planes of an fcc crystal was analyzed also as a function of the three-body interactions. Various surface properties for Si and SiC system were calculated. Results obtained from static simulation calculations for slip formation were presented. The more elaborate molecular dynamics calculations on the propagation of cracks in two-dimensional systems were outlined.

Three-dimensional phonon population anisotropy in silicon nanomembranes

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

McElhinny, Kyle M.; Gopalakrishnan, Gokul; Holt, Martin V.

Nanoscale single crystals possess modified phonon dispersions due to the truncation of the crystal. The introduction of surfaces alters the population of phonons relative to the bulk and introduces anisotropy arising from the breaking of translational symmetry. Such modifications exist throughout the Brillouin zone, even in structures with dimensions of several nanometers, posing a challenge to the characterization of vibrational properties and leading to uncertainty in predicting the thermal, optical, and electronic properties of nanomaterials. Synchrotron x-ray thermal diffuse scattering studies find that freestanding Si nanomembranes with thicknesses as large as 21 nm exhibit a higher scattering intensity per unitmore » thickness than bulk silicon. In addition, the anisotropy arising from the finite thickness of these membranes produces particularly intense scattering along reciprocal-space directions normal to the membrane surface compared to corresponding in-plane directions. These results reveal the dimensions at which calculations of materials properties and device characteristics based on bulk phonon dispersions require consideration of the nanoscale size of the crystal.« less

Foreword: The 12th International Conference on Vibrations at Surfaces (VAS 12) (Erice, 20 26 July 2007)

NASA Astrophysics Data System (ADS)

Benedek, Giorgio; Vattuone, Luca

2008-06-01

The 12th International Conference on Vibrations at Surfaces (VAS 12) took place from 20 26 July 2007 as an event of the International School of Solid State Physics at the Ettore Majorana Foundation and Centre for Scientific Culture, Erice (Italy). The format and special environment of the conference have contributed to its transition from a traditional, medium-size conference into a more effective workshop, with a series of lectures reporting the most recent developments in the field, two poster sessions presenting recent results and even works in progress being discussed. The papers collected in this issue cover the highlights of the conference very thoroughly. Quite a few novel aspects concerning vibrations at surfaces are represented here, for example: new aspects in surface phonon spectroscopy, such as the very recent progress in inelastic x-ray scattering, the first observation of the boson peak in disordered surfaces, progress in the theory of atom scattering inelastic resonances, the action spectroscopy, the study of polycrystalline surfaces with electron energy-loss spectroscopy etc; parallel developments in experimental vibrational studies of adsorbed phases, either inorganic or organic, with those in ab initio theoretical simulations; the theory of enhanced electron--phonon interaction in low dimensions (2D and 1D); the extension from the traditional realm of surface vibrations and spectroscopy to other aspects of surface dynamics, like friction and various nonlinear effects, and to relevant dynamical phenomena occurring at interfaces. Other novelties presented at the conference, but already published in recent issues of the Journal of Physics: Condensed Matter, are also worth mentioning: the spin-echo spectroscopy with 3He allowing for slow-dynamics spectroscopy at very high, unprecedented resolutions (2007 J. Phys.: Cond. Matter 19 300301 and 305010; the first demonstration of dissociative surface trapping of molecules (2007 J. Phys.: Cond. Matter 19 305003; the discovery of optical surface phonons in metals, solving a quarter of a century old controversy about surface acoustic resonances (2007 J. Phys.: Cond. Matter 19 305011). Future development of the VAS conference series could involve extending it to new areas directly involving surface vibrations which have traditionally been covered by other scientific communities. These are nonlinear optics (second-harmonic generation, femtosecond pump and probe experiments), surface acoustic waves (SAW) in THz domains with extension to dispersion effects and optical phonons, THz SAW applications to sensors and other devices, etc. The mature field of surface vibrations has many new branches into a wide range of applicative, mostly nanotechnological areas. The present VAS edition was intended to renew the conference and stimulate its evolution into new challenging directions. We believe that this special issue of the Journal of Physics: Condensed Matter will meet with the same large consensus gained at the 12th International Conference on Vibrations at Surfaces, and will foster new progress in the fields of surface dynamical phenomena and their applications. The next International Conference on Vibrations at Surfaces (VAS 13) will take place in the fall of 2009 in Orlando, Florida, and will be chaired by Professor Talat S Rahman, University of Central Florida. We gratefully acknowledge the Ettore Majorana Foundation and Centre for Scientific Culture, Erice (Italy) and its staff for excellent hospitality and support, and SPECS and Varian for financial aid.

A study of frequency band structure in two-dimensional homogeneous anisotropic phononic K3-metamaterials

NASA Astrophysics Data System (ADS)

Gorshkov, V. N.; Navadeh, N.; Fallah, A. S.

2017-09-01

Phononic metamaterials are synthesised materials in which locally resonant units are arranged in a particular geometry of a substratum lattice and connected in a predefined topology. This study investigates dispersion surfaces in two-dimensional anisotropic acoustic metamaterials involving mass-in-mass units connected by massless springs in K3 topology. The reasons behind the particular choice of this topology are explained. Two sets of solutions for the eigenvalue problem | {\\boldsymbol{D}}({ω }2,{\\boldsymbol{k}})| =0 are obtained and the existence of absolutely different mechanisms of gap formation between acoustic and optical surface frequencies is shown as a bright display of quantum effects like strong coupling, energy splitting, and level crossings in classical mechanical systems. It has been concluded that a single dimensionless parameter i.e. relative mass controls the order of formation of gaps between different frequency surfaces. If the internal mass of the locally resonant mass-in-mass unit, m, increases relative to its external mass, M, then the coupling between the internal and external vibrations in the whole system rises sharply, and a threshold {μ }* is reached so that for m/M> {μ }* the optical vibrations break the continuous spectrum of ‘acoustic phonons’ creating the gap between them for any value of other system parameters. The methods to control gap parameters and polarisation properties of the optical vibrations created over these gaps were investigated. Dependencies of morphology and width of gaps for several anisotropic cases have been expounded and the physical meaning of singularity at the point of tangential contact between two adjacent frequency surfaces has been provided. Repulsion between different frequency band curves, as planar projections of surfaces, has been explained. The limiting case of isotropy has been discussed and it has been shown that, in the isotropic case, the lower gap always forms, irrespective of the value of relative mass.

DFT approach to (benzylthio)acetic acid: Conformational search, molecular (monomer and dimer) structure, vibrational spectroscopy and some electronic properties

NASA Astrophysics Data System (ADS)

Sienkiewicz-Gromiuk, Justyna

2018-01-01

The DFT studies were carried out with the B3LYP method utilizing the 6-31G and 6-311++G(d,p) basis sets depending on whether the aim of calculations was to gain the geometry at equilibrium, or to calculate the optimized molecular structure of (benzylthio)acetic acid (Hbta) in the forms of monomer and dimer. The minimum conformational energy search was followed by the potential energy surface (PES) scan of all rotary bonds existing in the acid molecule. The optimized geometrical monomeric and dimeric structures of the title compound were compared with the experimental structural data in the solid state. The detailed vibrational interpretation of experimental infrared and Raman bands was performed on the basis of theoretically simulated ESFF-scaled wavenumbers calculated for the monomer and dimer structures of Hbta. The electronic characteristics of Hbta is also presented in terms of Mulliken atomic charges, frontier molecular orbitals and global reactivity descriptors. Additionally, the MEP and ESP surfaces were computed to predict coordination sites for potential metal complex formation.

Vibrational spectra, DFT quantum chemical calculations and conformational analysis of P-iodoanisole.

PubMed

Arivazhagan, M; Anitha Rexalin, D; Geethapriya, J

2013-09-01

The solid phase FT-IR and FT-Raman spectra of P-iodoanisole (P-IA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by ab initio (HF) and density functional theory (B3LYP) methods with LanL2DZ as basis set. The potential energy surface scan for the selected dihedral angle of P-IA has been performed to identify stable conformer. The optimized structure parameters and vibrational wavenumbers of stable conformer have been predicted by density functional B3LYP method with LanL2DZ (with effective core potential representations of electrons near the nuclei for post-third row atoms) basis set. The nucleophilic and electrophilic sites obtained from the molecular electrostatic potential (MEP) surface were calculated. The temperature dependence of thermodynamic properties has been analyzed. Several thermodynamic parameters have been calculated using B3LYP with LanL2DZ basis set. Copyright © 2013 Elsevier B.V. All rights reserved.

Mean-trajectory approximation for electronic and vibrational-electronic nonlinear spectroscopy

NASA Astrophysics Data System (ADS)

Loring, Roger F.

2017-04-01

Mean-trajectory approximations permit the calculation of nonlinear vibrational spectra from semiclassically quantized trajectories on a single electronically adiabatic potential surface. By describing electronic degrees of freedom with classical phase-space variables and subjecting these to semiclassical quantization, mean-trajectory approximations may be extended to compute both nonlinear electronic spectra and vibrational-electronic spectra. A general mean-trajectory approximation for both electronic and nuclear degrees of freedom is presented, and the results for purely electronic and for vibrational-electronic four-wave mixing experiments are quantitatively assessed for harmonic surfaces with linear electronic-nuclear coupling.

Effects of Achilles tendon vibration, surface and visual conditions on lower leg electromyography in young adults with and without recurrent ankle sprains.

PubMed

Lubetzky, Anat V; Price, Robert; McCoy, Sarah W

2016-07-01

Functional ankle instability is associated with decreased ankle muscle function. Compliant surfaces and eyes-closed training are commonly used for rehabilitation and prevention of ankle sprains. Brief Achilles tendon vibration is commonly used in the study of postural control. To test the level of activation of tibialis anterior (TIB) and fibularis longus (FIB), bilateral Achilles tendon vibration was applied for the middle 20 s in a series of 60-s trials, when 10 healthy young adults and 10 adults with history of repeated ankle sprains were standing bipedal: on floor, on memory foam, or on a Both Sides Up (BOSU) ball, with eyes open, and on floor and foam with eyes closed. Differences in Integrated surface electromyography (IEMG) of TIB and FIB were significant for both groups pre, during, and post vibration (Friedman Tests, p < 0.001 for all). In both groups, the highest IEMG for TIB was obtained during vibration when standing on foam with eyes closed, whereas the highest IEMG for FIB was obtained during vibration when standing on the BOSU. Bipedal stance on BOSU and brief Achilles tendon vibration may be a useful intervention when a session's goal is to facilitate lower leg muscles activation. Future research should explore training effects as well as the effect of FIB tendon vibration. Copyright © 2016 Elsevier Ltd. All rights reserved.

Comparative studies on molecular structure, vibrational spectra and hyperpolarizabilies of NLO chromophore Ethyl 4-Dimethylaminobenzoate

NASA Astrophysics Data System (ADS)

Amalanathan, M.; Jasmine, G. Femina; Roy, S. Dawn Dharma

2017-08-01

The molecular structure, vibrational spectra and polarizabilities of Ethyl 4-Dimethylaminobenzoate (EDAB) was investigated by density functional theory employing Becke's three parameter hybrid exchange functional with Lee-Yang-Parr (B3LYP) co-relational functional involving 6-311++G(d,p) basis set and compared with some other levels. A detailed interpretation of the IR and Raman spectra of EDBA have been reported and analyzed. Complete vibrational assignments of the vibrational modes have been done on the basis of the potential energy distribution (TED) using VEDA software. The molecular electrostatic potential mapped onto total density surface has been obtained. A study on the electronic properties, such as absorption wavelength, and frontier molecular orbitals energy, was performed using DFT approach. The stability of the molecule arising from hyper conjugative interactions and accompanying charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The natural and Mulliken charge also calculated and compared with different level of calculation. The dipole moment, polarizability and first, second order hyperpolarizabilities of the title molecule were calculated and compared with the experimental values. The energy gap between frontier orbitals has been used along with electric moments and first order hyperpolarizability, to understand the non linear optical (NLO) activity of the molecule. The NLO activity of molecule was confirmed by SHG analysis.

Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

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

Asath, R. Mohamed; Premkumar, S.; Mathavan, T.

2016-05-23

The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase andmore » liquid phase (ethanol) and the π to π* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.« less

Vibrational spectroscopic, structural and nonlinear optical activity studies on 6-aminonicotinamide: A DFT approach

NASA Astrophysics Data System (ADS)

Asath, R. Mohamed; Premkumar, S.; Rekha, T. N.; Jawahar, A.; Mathavan, T.; Benial, A. Milton Franklin

2016-05-01

The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the л to л* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials.

Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces

NASA Astrophysics Data System (ADS)

Loffreda, David

2006-05-01

Adsorption thermodynamics based on density functional theory (DFT) calculations are exposed for the interaction of several multifunctional molecules with Pt and Au(1 1 0)-(1 × 2) surfaces. The Gibbs free adsorption energy explicitly depends on the adsorption internal energy, which is derived from DFT adsorption energy, and the vibrational entropy change during the chemisorption process. Zero-point energy (ZPE) corrections have been systematically applied to the adsorption energy. Moreover the vibrational entropy change has been computed on the basis of DFT harmonic frequencies (gas and adsorbed phases, clean surfaces), which have been extended to all the adsorbate vibrations and the metallic surface phonons. The phase diagrams plotted in realistic conditions of temperature (from 100 to 400 K) and pressure (0.15 atm) show that the ZPE corrected adsorption energy is the main contribution. When strong chemisorption is considered on the Pt surface, the multifunctional molecules are adsorbed on the surface in the considered temperature range. In contrast for weak chemisorption on the Au surface, the thermodynamic results should be held cautiously. The systematic errors of the model (choice of the functional, configurational entropy and vibrational entropy) make difficult the prediction of the adsorption-desorption phase boundaries.

Effect of the dispersing agent on the structural and magnetic properties of CoFe2O4 /SiO2 nanocomposites

NASA Astrophysics Data System (ADS)

Daboin, Viviana; Briceño, Sarah; Suárez, Jorge; Gonzalez, Gema

2018-04-01

Cobalt ferrite nanoparticles CoFe2O4 were synthesized using the thermal decomposition method; subsequently the NPs were functionalized using poli vinyl pyrrolidone (PVP) cetyl trimethyl ammonium bromide (CTAB) and polyethylene glycol (PEG) as dispersing agent. Surface modification with silica SiO2 was made using the Stöber method and tetraethyl orthosilicate (TEOS) as precursor. The purpose of this study is to investigate the influence of the different dispersing agents on the structure and therefore on the magnetic properties of the CoFe2O4 /SiO2 nanocomposites. Structural characterization was carried out using: X-ray diffraction (XRD), infrared spectroscopy (FTIR), transmission electron microscopy (TEM) and scanning electron microscopy (SEM). Magnetic properties were evaluated using a vibrating sample magnetometer (VSM) at room temperature. Our results revealed that the structural and magnetic properties of the CoFe2O4 /SiO2 nanocomposites were significantly different depending of the type of dispersing agents used before the surface modification with silica SiO2 .

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

Determination of mechanical behavior of nanoscale materials using molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Heo, Seongjun

It is important to understand the mechanical properties of nanometer-scale materials for use in such applications as microelectromechanical systems (MEMS) and nanoelectromechanical systems (NEMS). These properties are difficult to measure directly using experimental methods due to their small sizes. Computational simulations provide important insights that complement experimental data and lead to improved understanding of the mechanical properties of nanometer-scale systems. Molecular dynamics (MD) simulations, which are used to investigate the properties of materials at the atomic scale, is used in my research to determine (1) best thermostat managing way for acceptable mechanical behavior of nanoscale systems; (2) filling effect on the bending and compressive properties of carbon nanotubes (CNTs); (3) vibrational behavior of bridged and cantilevered CNT bombarded by external fluid atoms; (4) frictional behavior of filled CNT bundles and the effect of external molecules on friction; (5) effect of sliding orientations on the tribological properties of polyethylene (PE). In all the simulations the reactive empirical bond-order (REBO) potential combined with the Lennard Jones potential is applied to control inter-atomic interactions. During the MD simulations, thermostats are used to maintain the system temperature at a constant value. Tests indicate that the simulations describe the mechanical behavior of CNTs differently depending on the type of thermostat used, and the relative fraction of the system to which the thermostat is applied. The results indicate that Langevin and velocity rescaling thermostats are more reliable for temperature control than the Nose-Hoover thermostat. In examining CNT bending and compression, the simulations predict filled CNTs are more resistant to external bending and compressive forces than hollow CNTs. The mechanical properties deteriorate with increases in temperature and number of CNT wall defects. MD simulations of the vibrational behavior of bridged and cantilevered CNTs are found to match the results of continuum mechanics calculations. The principal vibration frequency of the CNT is predicted to decrease with increasing nanotube length, gas pressure, and the atomic mass of the external fluid. In studies of CNT tribology, simulations show that two layers of filled CNTs are more resistant to compressive forces and exhibit lower friction coefficients during sliding than unfilled CNTs. The friction coefficient increases with the thickness of the CNT layer due to the increase in effective friction interface. The addition of an external, molecular fluid of benzene molecules is predicted to reduce the friction coefficient of CNTs because of the lubricity of the molecules. Lastly, simulation results illustrate the effect of relative orientation on the tribological properties of polyethylene (PE) sliding surfaces. The friction coefficient of perpendicular sliding is much higher than that of parallel sliding based on the polymer chain orientation. The PE exhibits stick-slip motion during sliding regardless of the sliding orientation. In addition, the PE shows no surface morphology change due to the higher strength of the PE bonds, which is in contrast to the behavior of other polymers, such as polytetrafluoroethylene (PTFE), which exhibits bond breaking and realignment of surface chains along the sliding direction in the less favorable orientation.

Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.

2015-02-01

In this work, FT-IR and FT-Raman spectra of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid (abbreviated as 2DCPAPAA) have been reported in the regions 4000-450 cm-1 and 4000-50 cm-1, respectively. The molecular structure, geometry optimization, intensities, vibrational frequencies were obtained by the ab initio and DFT levels of theory B3LYP with 6-311++G(d,p) standard basis set and a different scaling of the calculated wave numbers. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman data. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic properties of the title compound at different temperature reveal the correlations between standard heat capacities (C) standard entropies (S) standard enthalpy changes (ΔH). The important non-linear optical properties such as electric dipole momentum, polarizability and first hyperpolarizability of 2DCPAPAA have been computed using B3LYP/6-311++G(d,p) quantum chemical calculations. The Natural charges, HOMO, LUMO, chemical hardness (η), chemical potential (μ), Electro negativity (χ) and electrophilicity values (ω) are calculated and reported. The oscillator's strength, wave length, and energy calculated by TD-DFT and 2DCPAPAA is approach complement with the experimental findings. The molecular electrostatic potential (MESP) surfaces of the molecule were constructed.

Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid.

PubMed

Govindasamy, P; Gunasekaran, S

2015-02-05

In this work, FT-IR and FT-Raman spectra of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid (abbreviated as 2DCPAPAA) have been reported in the regions 4000-450cm(-1) and 4000-50cm(-1), respectively. The molecular structure, geometry optimization, intensities, vibrational frequencies were obtained by the ab initio and DFT levels of theory B3LYP with 6-311++G(d,p) standard basis set and a different scaling of the calculated wave numbers. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman data. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic properties of the title compound at different temperature reveal the correlations between standard heat capacities (C) standard entropies (S) standard enthalpy changes (ΔH). The important non-linear optical properties such as electric dipole momentum, polarizability and first hyperpolarizability of 2DCPAPAA have been computed using B3LYP/6-311++G(d,p) quantum chemical calculations. The Natural charges, HOMO, LUMO, chemical hardness (η), chemical potential (μ), Electro negativity (χ) and electrophilicity values (ω) are calculated and reported. The oscillator's strength, wave length, and energy calculated by TD-DFT and 2DCPAPAA is approach complement with the experimental findings. The molecular electrostatic potential (MESP) surfaces of the molecule were constructed. Copyright © 2014 Elsevier B.V. All rights reserved.

Reconstruction of instantaneous surface normal velocity of a vibrating structure using interpolated time-domain equivalent source method

NASA Astrophysics Data System (ADS)

Geng, Lin; Bi, Chuan-Xing; Xie, Feng; Zhang, Xiao-Zheng

2018-07-01

Interpolated time-domain equivalent source method is extended to reconstruct the instantaneous surface normal velocity of a vibrating structure by using the time-evolving particle velocity as the input, which provides a non-contact way to overall understand the instantaneous vibration behavior of the structure. In this method, the time-evolving particle velocity in the near field is first modeled by a set of equivalent sources positioned inside the vibrating structure, and then the integrals of equivalent source strengths are solved by an iterative solving process and are further used to calculate the instantaneous surface normal velocity. An experiment of a semi-cylindrical steel plate impacted by a steel ball is investigated to examine the ability of the extended method, where the time-evolving normal particle velocity and pressure on the hologram surface measured by a Microflown pressure-velocity probe are used as the inputs of the extended method and the method based on pressure measurements, respectively, and the instantaneous surface normal velocity of the plate measured by a laser Doppler vibrometry is used as the reference for comparison. The experimental results demonstrate that the extended method is a powerful tool to visualize the instantaneous surface normal velocity of a vibrating structure in both time and space domains and can obtain more accurate results than that of the method based on pressure measurements.

The CFVib Experiment: Control of Fluids in Microgravity with Vibrations

NASA Astrophysics Data System (ADS)

Fernandez, J.; Sánchez, P. Salgado; Tinao, I.; Porter, J.; Ezquerro, J. M.

2017-10-01

The Control of Fluids in Microgravity with Vibrations (CFVib) experiment was selected for the 2016 Fly Your Thesis! programme as part of the 65th ESA Parabolic Flight Campaign. The aim of the project is to observe the potentially complex behaviour of vibrated liquids in weightless environments and to investigate the extent to which small-amplitude vibrations can be used to influence and control this behaviour. Piezoelectric materials are used to generate high-frequency vibrations to drive surface waves and large-scale reorientation of the interface. The theory of vibroequilibria, which treats the quasi-stationary surface configurations achieved by this reorientation, was used to predict interesting parameter regimes and interpret fluid behaviour. Here we describe the scientific motivation, objectives, and design of the experiment.

Estimation of the mechanical properties of the eye through the study of its vibrational modes

PubMed Central

2017-01-01

Measuring the eye’s mechanical properties in vivo and with minimally invasive techniques can be the key for individualized solutions to a number of eye pathologies. The development of such techniques largely relies on a computational modelling of the eyeball and, it optimally requires the synergic interplay between experimentation and numerical simulation. In Astrophysics and Geophysics the remote measurement of structural properties of the systems of their realm is performed on the basis of (helio-)seismic techniques. As a biomechanical system, the eyeball possesses normal vibrational modes encompassing rich information about its structure and mechanical properties. However, the integral analysis of the eyeball vibrational modes has not been performed yet. Here we develop a new finite difference method to compute both the spheroidal and, specially, the toroidal eigenfrequencies of the human eye. Using this numerical model, we show that the vibrational eigenfrequencies of the human eye fall in the interval 100 Hz–10 MHz. We find that compressible vibrational modes may release a trace on high frequency changes of the intraocular pressure, while incompressible normal modes could be registered analyzing the scattering pattern that the motions of the vitreous humour leave on the retina. Existing contact lenses with embebed devices operating at high sampling frequency could be used to register the microfluctuations of the eyeball shape we obtain. We advance that an inverse problem to obtain the mechanical properties of a given eye (e.g., Young’s modulus, Poisson ratio) measuring its normal frequencies is doable. These measurements can be done using non-invasive techniques, opening very interesting perspectives to estimate the mechanical properties of eyes in vivo. Future research might relate various ocular pathologies with anomalies in measured vibrational frequencies of the eye. PMID:28922351

Estimation of the mechanical properties of the eye through the study of its vibrational modes.

PubMed

Aloy, M Á; Adsuara, J E; Cerdá-Durán, P; Obergaulinger, M; Esteve-Taboada, J J; Ferrer-Blasco, T; Montés-Micó, R

2017-01-01

Measuring the eye's mechanical properties in vivo and with minimally invasive techniques can be the key for individualized solutions to a number of eye pathologies. The development of such techniques largely relies on a computational modelling of the eyeball and, it optimally requires the synergic interplay between experimentation and numerical simulation. In Astrophysics and Geophysics the remote measurement of structural properties of the systems of their realm is performed on the basis of (helio-)seismic techniques. As a biomechanical system, the eyeball possesses normal vibrational modes encompassing rich information about its structure and mechanical properties. However, the integral analysis of the eyeball vibrational modes has not been performed yet. Here we develop a new finite difference method to compute both the spheroidal and, specially, the toroidal eigenfrequencies of the human eye. Using this numerical model, we show that the vibrational eigenfrequencies of the human eye fall in the interval 100 Hz-10 MHz. We find that compressible vibrational modes may release a trace on high frequency changes of the intraocular pressure, while incompressible normal modes could be registered analyzing the scattering pattern that the motions of the vitreous humour leave on the retina. Existing contact lenses with embebed devices operating at high sampling frequency could be used to register the microfluctuations of the eyeball shape we obtain. We advance that an inverse problem to obtain the mechanical properties of a given eye (e.g., Young's modulus, Poisson ratio) measuring its normal frequencies is doable. These measurements can be done using non-invasive techniques, opening very interesting perspectives to estimate the mechanical properties of eyes in vivo. Future research might relate various ocular pathologies with anomalies in measured vibrational frequencies of the eye.

Potential for temperature change during application of ultrasonic vibration to intra-radicular posts.

PubMed

Satterthwaite, Julian D; Stokes, Alastair N; Frankel, Nicholas T N

2003-06-01

The aim of this study was to assess the potential for heat production when intra-radicular posts were subjected to ultrasonic vibration. Thirty zirconium ceramic posts and thirty stainless steel posts were luted into canine roots. Ultrasonic vibration was applied to the top of each post for thirty minutes and temperature change on the root surface was measured. The mean peak temperature rise from baseline was 18.7 degrees C. Post type had no influence on peak temperature. Temperature increase on the external root surfaces increased as the thickness of dentine between post and root surface reduced.

The stress, surface spin and dipolar interaction in the diluted NiFe{sub 2}O{sub 4} nanoparticles by the SiO{sub 2} matrix: Characterization and analyses

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

Sun, X.; Ma, Y.Q., E-mail: yqma@ahu.edu.cn; Xu, S.T.

2015-09-15

Well-dispersed uniform NiFe{sub 2}O{sub 4} nanoparticles (NPs) with an average particle size of 15.4 nm were synthesized by thermal decomposition of a metal–organic salt, and then were diluted in a SiO{sub 2} matrix via a sol–gel method with different concentration. The magnetization (M) dependence of NiFe{sub 2}O{sub 4}/SiO{sub 2} on the temperature (T) and on the applied magnetic field (H) was systematically characterized by the Quantum Design superconducting quantum interference device (SQUID) PPMS system. The results of M ~ H/T divide the magnetic properties between 10 K and 300 K into two regions: the low temperature blocked-particle regime below themore » blocking temperature T{sub B} and the interacting superparamagnetic (ISP) regime above T{sub B}. In the ISP regime, all samples deviate from the ideal Langevin superparamagnetic behavior due to the effective anisotropy induced by the stress, surface spins and interparticle dipolar interaction. The Raman spectra indicate that the stress in all samples exhibits the vibration behavior, which leads to the effective anisotropy and hence coercivity vibration. - Graphical abstract: Display Omitted - Highlights: • Increase of NiFe{sub 2}O{sub 4} NPs' concentration elevates T{sub B} and broadens ZFC peak. • NiFe{sub 2}O{sub 4}/SiO{sub 2} samples do not exhibit the ideal superparamagnetism above T{sub B}. • Stress leads to the effective anisotropy and hence H{sub c} vibration. • Stress vibration was characterized in detail by the Raman spectra.« less

Three-dimensional biomechanical properties of human vocal folds: parameter optimization of a numerical model to match in vitro dynamics.

PubMed

Yang, Anxiong; Berry, David A; Kaltenbacher, Manfred; Döllinger, Michael

2012-02-01

The human voice signal originates from the vibrations of the two vocal folds within the larynx. The interactions of several intrinsic laryngeal muscles adduct and shape the vocal folds to facilitate vibration in response to airflow. Three-dimensional vocal fold dynamics are extracted from in vitro hemilarynx experiments and fitted by a numerical three-dimensional-multi-mass-model (3DM) using an optimization procedure. In this work, the 3DM dynamics are optimized over 24 experimental data sets to estimate biomechanical vocal fold properties during phonation. Accuracy of the optimization is verified by low normalized error (0.13 ± 0.02), high correlation (83% ± 2%), and reproducible subglottal pressure values. The optimized, 3DM parameters yielded biomechanical variations in tissue properties along the vocal fold surface, including variations in both the local mass and stiffness of vocal folds. That is, both mass and stiffness increased along the superior-to-inferior direction. These variations were statistically analyzed under different experimental conditions (e.g., an increase in tension as a function of vocal fold elongation and an increase in stiffness and a decrease in mass as a function of glottal airflow). The study showed that physiologically relevant vocal fold tissue properties, which cannot be directly measured during in vivo human phonation, can be captured using this 3D-modeling technique. © 2012 Acoustical Society of America

Three-dimensional biomechanical properties of human vocal folds: Parameter optimization of a numerical model to match in vitro dynamics

PubMed Central

Yang, Anxiong; Berry, David A.; Kaltenbacher, Manfred; Döllinger, Michael

2012-01-01

The human voice signal originates from the vibrations of the two vocal folds within the larynx. The interactions of several intrinsic laryngeal muscles adduct and shape the vocal folds to facilitate vibration in response to airflow. Three-dimensional vocal fold dynamics are extracted from in vitro hemilarynx experiments and fitted by a numerical three-dimensional-multi-mass-model (3DM) using an optimization procedure. In this work, the 3DM dynamics are optimized over 24 experimental data sets to estimate biomechanical vocal fold properties during phonation. Accuracy of the optimization is verified by low normalized error (0.13 ± 0.02), high correlation (83% ± 2%), and reproducible subglottal pressure values. The optimized, 3DM parameters yielded biomechanical variations in tissue properties along the vocal fold surface, including variations in both the local mass and stiffness of vocal folds. That is, both mass and stiffness increased along the superior-to-inferior direction. These variations were statistically analyzed under different experimental conditions (e.g., an increase in tension as a function of vocal fold elongation and an increase in stiffness and a decrease in mass as a function of glottal airflow). The study showed that physiologically relevant vocal fold tissue properties, which cannot be directly measured during in vivo human phonation, can be captured using this 3D-modeling technique. PMID:22352511

Effect of Angle on Flow-Induced Vibrations of Pinniped Vibrissae

PubMed Central

Murphy, Christin T.; Eberhardt, William C.; Calhoun, Benton H.; Mann, Kenneth A.; Mann, David A.

2013-01-01

Two types of vibrissal surface structures, undulated and smooth, exist among pinnipeds. Most Phocidae have vibrissae with undulated surfaces, while Otariidae, Odobenidae, and a few phocid species possess vibrissae with smooth surfaces. Variations in cross-sectional profile and orientation of the vibrissae also exist between pinniped species. These factors may influence the way that the vibrissae behave when exposed to water flow. This study investigated the effect that vibrissal surface structure and orientation have on flow-induced vibrations of pinniped vibrissae. Laser vibrometry was used to record vibrations along the whisker shaft from the undulated vibrissae of harbor seals (Phoca vitulina) and northern elephant seals (Mirounga angustirostris) and the smooth vibrissae of California sea lions (Zalophus californianus). Vibrations along the whisker shaft were measured in a flume tank, at three orientations (0°, 45°, 90°) to the water flow. The results show that vibration frequency and velocity ranges were similar for both undulated and smooth vibrissae. Angle of orientation, rather than surface structure, had the greatest effect on flow-induced vibrations. Vibration velocity was up to 60 times higher when the wide, flat aspect of the whisker faced into the flow (90°), compared to when the thin edge faced into the flow (0°). Vibration frequency was also dependent on angle of orientation. Peak frequencies were measured up to 270 Hz and were highest at the 0° orientation for all whiskers. Furthermore, CT scanning was used to quantify the three-dimensional structure of pinniped vibrissae that may influence flow interactions. The CT data provide evidence that all vibrissae are flattened in cross-section to some extent and that differences exist in the orientation of this profile with respect to the major curvature of the hair shaft. These data support the hypothesis that a compressed cross-sectional profile may play a key role in reducing self-noise of the vibrissae. PMID:23922834

Effect of flask vibration time on casting integrity, Surface Penetration and Coating Inclusion in lost foam casting of Al-Si Alloy

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

Karimian, Majid; Idris, M. H.; Ourdjini, A.

2011-01-17

The paper presents the result of an experimental investigation conducted on medium aluminum silicon alloy casting- LM6, using no-vacuum assisted lost foam casting process. The study is directed for establishing the relationship between the flask vibrations times developed for molded sample on the casting integrity, surface penetration and coating inclusion defects of the casting. Four different flask vibration times namely 180, 120, 90 and 60 sec. were investigated. The casting integrity was investigated in terms of fulfilling in all portions and edges. The surface penetration was measured using optical microscope whilst image analyzer was used to quantify the percentage ofmore » coating inclusion in the casting. The results show that vibration time has significant influence on the fulfilling as well as the internal integrity of the lost foam casting. It was found that the lower vibration time produced comparatively sound casing.« less

Plastic Deformation Behavior of Ti Foil Under Ultrasonic Vibration in Tension

NASA Astrophysics Data System (ADS)

Jiang, Shaosong; Jia, Yong; Zhang, Hongbin; Du, Zhihao; Lu, Zhen; Zhang, Kaifeng; He, Yushi; Wang, Ruizhuo

2017-04-01

The benefits of ultrasonic vibration auxiliary metal forming have been shown by many studies. In this study, a series of experiments were carried out to investigate the deformation behavior of Ti foils under ultrasonic vibration in tension, and the tensile properties of Ti foils with/without the application of ultrasonic vibration were investigated. Then, the microstructure of different tensile samples was analyzed by transmission electron microscopy (TEM). The results of the tensile experiments showed that the tensile strength of tensile samples was reduced when ultrasonic vibration was applied, while the elongation of these samples increased. The flow stress increased with increasing strain without applying ultrasonic vibration, while it decreased steeply when the ultrasonic vibration was applied, and this reduction of flow stress demonstrated the effect of acoustic softening on the properties of the material. Additionally, the range of flow stress reduction was inversely proportional to the time for which ultrasonic vibration was applied. The TEM images showed that there were remarkable differences in dislocation distribution and tangles with/without ultrasonic vibration. The dislocation distribution was inhomogeneous, and copious dislocation tangles were discovered without ultrasonic vibration. When it was applied, the parallel re-arrangement of dislocations could be observed and the mass of dislocation tangles was mostly absent.

Universality in the dynamical properties of seismic vibrations

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Hydrogen bonding at the water surface revealed by isotopic dilution spectroscopy.

PubMed

Stiopkin, Igor V; Weeraman, Champika; Pieniazek, Piotr A; Shalhout, Fadel Y; Skinner, James L; Benderskii, Alexander V

2011-06-08

The air-water interface is perhaps the most common liquid interface. It covers more than 70 per cent of the Earth's surface and strongly affects atmospheric, aerosol and environmental chemistry. The air-water interface has also attracted much interest as a model system that allows rigorous tests of theory, with one fundamental question being just how thin it is. Theoretical studies have suggested a surprisingly short 'healing length' of about 3 ångströms (1 Å = 0.1 nm), with the bulk-phase properties of water recovered within the top few monolayers. However, direct experimental evidence has been elusive owing to the difficulty of depth-profiling the liquid surface on the ångström scale. Most physical, chemical and biological properties of water, such as viscosity, solvation, wetting and the hydrophobic effect, are determined by its hydrogen-bond network. This can be probed by observing the lineshape of the OH-stretch mode, the frequency shift of which is related to the hydrogen-bond strength. Here we report a combined experimental and theoretical study of the air-water interface using surface-selective heterodyne-detected vibrational sum frequency spectroscopy to focus on the 'free OD' transition found only in the topmost water layer. By using deuterated water and isotopic dilution to reveal the vibrational coupling mechanism, we find that the free OD stretch is affected only by intramolecular coupling to the stretching of the other OD group on the same molecule. The other OD stretch frequency indicates the strength of one of the first hydrogen bonds encountered at the surface; this is the donor hydrogen bond of the water molecule straddling the interface, which we find to be only slightly weaker than bulk-phase water hydrogen bonds. We infer from this observation a remarkably fast onset of bulk-phase behaviour on crossing from the air into the water phase.

Modeling nonlinear dynamic properties of dielectric elastomers with various crosslinks, entanglements, and finite deformations

NASA Astrophysics Data System (ADS)

Zhang, Junshi; Chen, Hualing; Li, Dichen

2018-02-01

Subject to an AC voltage, dielectric elastomers (DEs) behave as a nonlinear vibration, implying potential applications as soft dynamical actuators and robots. In this article, by utilizing the Lagrange's equation, a theoretical model is deduced to investigate the dynamic performances of DEs by considering three internal properties, including crosslinks, entanglements, and finite deformations of polymer chains. Numerical calculations are employed to describe the dynamic response, stability, periodicity, and resonance properties of DEs. It is observed that the frequency and nonlinearity of dynamic response are tuned by the internal properties of DEs. Phase paths and Poincaré maps are utilized to detect the stability and periodicity of the nonlinear vibrations of DEs, which demonstrate that transitions between aperiodic and quasi-periodic vibrations may occur when the three internal properties vary. The resonance of DEs involving the three internal properties of polymer chains is also investigated.

Damping seals for turbomachinery

NASA Technical Reports Server (NTRS)

Vonpragenau, G. L.

1985-01-01

Rotor whirl stabilization of high performance turbomachinery which operates at supercritical speed is discussed. Basic whirl driving forces are reviewed. Stabilization and criteria are discussed. Damping seals are offered as a solution to whirl and high vibration problems. Concept, advantages, retrofitting, and limits of damping seals are explained. Dynamic and leakage properties are shown to require a rough stator surface for stability and efficiency. Typical seal characteristics are given for the case of the high pressure oxidizer turbopump of the Space Shuttle. Ways of implementation and bearing load effects are discussed.

Vibration parameters affecting vibration-induced reflex muscle activity.

PubMed

Cidem, Muharrem; Karacan, Ilhan; Cakar, Halil Ibrahim; Cidem, Mehmet; Sebik, Oguz; Yilmaz, Gizem; Turker, Kemal Sitki; Karamehmetoglu, Safak Sahir

2017-03-01

To determine vibration parameters affecting the amplitude of the reflex activity of soleus muscle during low-amplitude whole-body vibration (WBV). This study was conducted on 19 participants. Vibration frequencies of 25, 30, 35, 40, 45, and 50 Hz were used. Surface electromyography, collision force between vibration platform and participant's heel measured using a force sensor, and acceleration measured using an accelerometer fixed to the vibration platform were simultaneously recorded. The collision force was the main independent predictor of electromyographic amplitude. The essential parameter of vibration affecting the amplitude of the reflex muscle activity is the collision force.

Effect of Phosphine-Free Selenium Precursor Reactivity on The Optical and Vibrational properties of Colloidal CdSe Nanocrystals

NASA Astrophysics Data System (ADS)

Thi, L. A.; Lieu, N. T. T.; Hoa, N. M.; Tran, N.; Binh, N. T.; Quang, V. X.; Nghia, N. X.

2018-03-01

Phosphine-free selenium precursor solutions have been prepared by heating at temperatures ranging from 160 °C to 240 °C and studied by means of infrared absorption spectroscopy. The colloidal CdSe nanocrystals (NCs) synthesized from all those solutions by the wet chemical method. The influence of heating temperature on the chemical reactivity of selenium precursor and its role on the optical and vibrational properties of CdSe NCs are discussed in details. Their morphology, particle size, structural, optical and vibrational properties were investigated using transmission electron microscopy, X-ray diffraction, UV-Vis, fluorescence and Raman spectroscopy, respectively.

Whole-body vibration exposure of haul truck drivers at a surface coal mine.

PubMed

Wolfgang, Rebecca; Burgess-Limerick, Robin

2014-11-01

Haul truck drivers at surface mines are exposed to whole-body vibration for extended periods. Thirty-two whole-body vibration measurements were gathered from haul trucks under a range of normal operating conditions. Measurements taken from 30 of the 32 trucks fell within the health guidance caution zone defined by ISO2631-1 for an 8 h daily exposure suggesting, according to ISO2631-1, that "caution with respect to potential health risks is indicated". Maintained roadways were associated with substantially lower vibration amplitudes. Larger trucks were associated with lower vibration levels than small trucks. The descriptive nature of the research, and small sample size, prevents any strong conclusion regarding causal links. Further investigation of the variables associated with elevated vibration levels is justified. The operators of mining equipment such as haul trucks are exposed to whole-body vibration amplitudes which have potential to lead to long term health effects. Systematic whole-body vibration measurements taken at frequent intervals are required to provide an understanding of the causes of elevated vibration levels and hence determine appropriate control measures. Copyright © 2014 Elsevier Ltd and The Ergonomics Society. All rights reserved.

The effects of fuel type in synthesis of NiFe2O4 nanoparticles by microwave assisted combustion method

NASA Astrophysics Data System (ADS)

Karcıoğlu Karakaş, Zeynep; Boncukçuoğlu, Recep; Karakaş, İbrahim H.

2016-04-01

In this study, it was investigated the effects of the used fuels on structural, morphological and magnetic properties of nanoparticles in nanoparticle synthesis with microwave assisted combustion method with an important method in quick, simple and low cost at synthesis of the nanoparticles. In this aim, glycine, urea and citric acid were used as fuel, respectively. The synthesised nanoparticles were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), Brunauer-Emmet-Teller surface area (BET), and vibrating sample magnetometry (VSM) techniques. We observed that fuel type is quite effective on magnetic properties and surface properties of the nanoparticles. X-ray difractograms of the obtained nanoparticles were compared with standard powder diffraction cards of NiFe2O4 (JCPDS Card Number 54-0964). The results demonstrated that difractograms are fully compatible with standard reflection peaks. According to the results of the XRD analysis, the highest crystallinity was observed at nanoparticles synthesized with glycine. The results demonstrated that the nanoparticles prepared with urea has the highest surface area. The micrographs of SEM showed that all of the nanoparticles have nano-crystalline behaviour and particles indication cubic shape. VSM analysis demonstrated that the type of fuel used for synthesis is highly effective a parameter on magnetic properties of nanoparticles.

Adsorption, Ordering, and Local Environments of Surfactant-Encapsulated Polyoxometalate Ions Probed at the Air–Water Interface

DOE PAGES

Doughty, Benjamin; Yin, Panchao; Ma, Ying-Zhong

2016-07-23

The continued development and application of surfactant-encapsulated polyoxometalates (SEPs) relies on understanding the ordering and organization of species at their interface and how these are impacted by the various local environments to which they are exposed. In this paper, we report on the equilibrium properties of two common SEPs adsorbed to the air–water interface and probed with surface-specific vibrational sum-frequency generation (SFG) spectroscopy. These results reveal clear shifts in vibrational band positions, the magnitude of which scales with the charge of the SEP core, which is indicative of a static field effect on the surfactant coating and the associated localmore » chemical environment. This static field also induces ordering in surrounding water molecules that is mediated by charge screening via the surface-bound surfactants. From these SFG measurements, we are able to show that Mo 132-based SEPs are more polar than Mo 72V 30 SEPs. Disorder in the surfactant chain packing at the highly curved SEP surfaces is attributed to large conic volumes that can be sampled without interactions with neighboring chains. Measurements of adsorption isotherms yield free energies of adsorption to the air–water interface of -46.8 ± 0.4 and -44.8 ± 1.2 kJ/mol for the Mo 132 and Mo 72V 30 SEPs, respectively, indicating a strong propensity for the fluid surface. Finally, the influence of intermolecular interactions on the surface adsorption energies is discussed.« less

Theoretical study of porous surfaces derived from graphene and boron nitride

NASA Astrophysics Data System (ADS)

Fabris, G. S. L.; Marana, N. L.; Longo, E.; Sambrano, J. R.

2018-02-01

Porous graphene (PG), graphenylene (GP), inorganic graphenylene (IGP-BN), and porous boron nitride (PBN) single-layer have been studied via periodic density functional theory with a modified B3LYP functional and an all-electron Gaussian basis set. The structural, elastic, electronic, vibrational, and topological properties of the surfaces were investigated. The analysis showed that all porous structures had a nonzero band gap, and only PG exhibited a non-planar shape. All porous structures seem to be more susceptible to longitudinal deformation than their pristine counterparts, and GP exhibits a higher strength than graphene in the transversal direction. In addition, the electron densities of GP and IGP-BN are localized closer to the atoms, in contrast with PG and PBN, whose charge density is shifted towards the pore center; this property could find application in various fields, such as gas adsorption.

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.

Electronically non-adiabatic interactions of molecules at metal surfaces

NASA Astrophysics Data System (ADS)

Wodtke, Alec M.; Tully, John C.; Auerbach, Daniel J.

When neutral molecules with low levels of vibrational excitation collide at metal surfaces, vibrational coupling to electron-hole pairs (EHPs) is not thought to be strong unless incidence energies are high. However, there is accumulating evidence that coupling of large-amplitude molecular vibration to metallic electron degrees of freedom can be much stronger even at the lowest accessible incidence energies. As reaching a chemical transition-state also involves large-amplitude vibrational motion, we pose the basic question: are electronically non-adiabatic couplings important at transition states of reactions at metal surfaces? We have indirect evidence in at least one example that the dynamics and rates of chemical reactions at metal surfaces may be strongly influenced by electronically non-adiabatic coupling. This implies that theoretical approaches relying on the Born-Oppenheimer approximation (BOA) may not accurately reflect the nature of transition-state traversal in reactions of catalytic importance. Developing a predictive understanding of surface reactivity beyond the BOA represents one of the most important challenges to current research in physical chemistry. This article reviews the experimental evidence and underlying theoretical framework concerning these and related topics.

The influence of the fault zone width on land surface vibrations after the high-energy tremor in the "Rydułtowy-Anna" hard coal mine

NASA Astrophysics Data System (ADS)

Pilecka, Elżbieta; Szwarkowski, Dariusz

2018-04-01

In the article, a numerical analysis of the impact of the width of the fault zone on land surface tremors on the area of the "Rydułtowy - Anna" hard coal mine was performed. The analysis covered the dynamic impact of the actual seismic wave after the high-energy tremor of 7 June 2013. Vibrations on the land surface are a measure of the mining damage risk. It is particularly the horizontal components of land vibrations that are dangerous to buildings which is reflected in the Mining Scales of Intensity (GSI) of vibrations. The run of a seismic wave in the rock mass from the hypocenter to the area's surface depends on the lithology of the area and the presence of fault zones. The rock mass network cut by faults of various widths influences the amplitude of tremor reaching the area's surface. The analysis of the impact of the width of the fault zone was done for three alternatives.

Dissipative gravitational bouncer on a vibrating surface

NASA Astrophysics Data System (ADS)

Espinoza Ortiz, J. S.; Lagos, R. E.

2017-12-01

We study the dynamical behavior of a particle flying under the influence of a gravitational field, with dissipation constant λ (Stokes-like), colliding successive times against a rigid surface vibrating harmonically with restitution coefficient α. We define re-scaled dimensionless dynamical variables, such as the relative particle velocity Ω with respect to the surface’s velocity; and the real parameter τ accounting for the temporal evolution of the system. At the particle-surface contact point and for the k‧th collision, we construct the mapping described by (τk ; Ω k ) in order to analyze the system’s nonlinear dynamical behavior. From the dynamical mapping, the fixed point trajectory is computed and its stability is analyzed. We find the dynamical behavior of the fixed point trajectory to be stable or unstable, depending on the values of the re-scaled vibrating surface amplitude Γ, the restitution coefficient α and the damping constant λ. Other important dynamical aspects such as the phase space volume and the one cycle vibrating surface (decomposed into absorbing and transmitting regions) are also discussed. Furthermore, the model rescues well known results in the limit λ = 0.

Large-mirror testing facility at the National Optical Astronomy Observatories

NASA Astrophysics Data System (ADS)

Coudé du Foresto, V.; Fox, J.; Poczulp, G. A.; Richardson, J.; Roddier, Claude; Roddier, Francois; Barr, L. D.

1991-09-01

A method for testing the surfaces of large mirrors has been developed to be used even when conditions of vibration and thermal turbulence in the light path cannot be eliminated. The full aperture of the mirror under test is examined by means of a scatterplate interferometer that has the property of being a quasi-common-path method, although any means for obtaining interference fringes can be used. By operating the test equipment remotely, the optician does not cause unnecessary vibrations or heat in the testing area. The typical test is done with a camera exposure of about a millisecond to 'freeze' the fringe pattern on the detector. Averaging up to 10 separate exposures effectively eliminates the turbulence effects. From the intensity information, a phase map of the wavefront reflected from the surface is obtained using a phase-unwrapping technique. The method provides the optician with complete numerical information and visual plots for the surface under test and the diffracted image the method will produce to an accuracy of 0.01 micron measured peak-to-valley. The method has been extensively used for a variety of test of a 1.8-m-diam borosilicate-glass honeycomb mirror, where the method was shown to have a sensitivity equal to a Foucault test.

Water adsorption on the Fe3O4(111) surface: dissociation and network formation.

PubMed

Zaki, Eman; Mirabella, Francesca; Ivars-Barceló, Francisco; Seifert, Jan; Carey, Spencer; Shaikhutdinov, Shamil; Freund, Hans-Joachim; Li, Xiaoke; Paier, Joachim; Sauer, Joachim

2018-06-13

We monitored adsorption of water on a well-defined Fe3O4(111) film surface at different temperatures as a function of coverage using infrared reflection-absorption spectroscopy, temperature programmed desorption, and single crystal adsorption calorimetry. Additionally, density functional theory was employed using a Fe3O4(111)-(2 × 2) slab model to generate 15 energy minimum structures for various coverages. Corresponding vibrational properties of the adsorbed water species were also computed. The results show that water molecules readily dissociate on regular surface Fetet1-O ion pairs to form "monomers", i.e., terminal Fe-OH and surface OH groups. Further water molecules adsorb on the hydroxyl covered surface non-dissociatively and form "dimers" and larger oligomers, which ultimately assemble into an ordered (2 × 2) hydrogen-bonded network structure with increasing coverage prior to the formation of a solid water film.

Atomic scale characterization and surface chemistry of metal modified titanate nanotubes and nanowires

NASA Astrophysics Data System (ADS)

Kukovecz, Ákos; Kordás, Krisztián; Kiss, János; Kónya, Zoltán

2016-10-01

Titanates are salts of polytitanic acid that can be synthesized as nanostructures in a great variety concerning crystallinity, morphology, size, metal content and surface chemistry. Titanate nanotubes (open-ended hollow cylinders measuring up to 200 nm in length and 15 nm in outer diameter) and nanowires (solid, elongated rectangular blocks with length up to 1500 nm and 30-60 nm diameter) are the most widespread representatives of the titanate nanomaterial family. This review covers the properties and applications of these two materials from the surface science point of view. Dielectric, vibrational, electron and X-ray spectroscopic results are comprehensively discussed first, then surface modification methods including covalent functionalization, ion exchange and metal loading are covered. The versatile surface chemistry of one-dimensional titanates renders them excellent candidates for heterogeneous catalytic, photocatalytic, photovoltaic and energy storage applications, therefore, these fields are also reviewed.

SVMs for Vibration-Based Terrain Classification

NASA Astrophysics Data System (ADS)

Weiss, Christian; Stark, Matthias; Zell, Andreas

When an outdoor mobile robot traverses different types of ground surfaces, different types of vibrations are induced in the body of the robot. These vibrations can be used to learn a discrimination between different surfaces and to classify the current terrain. Recently, we presented a method that uses Support Vector Machines for classification, and we showed results on data collected with a hand-pulled cart. In this paper, we show that our approach also works well on an outdoor robot. Furthermore, we more closely investigate in which direction the vibration should be measured. Finally, we present a simple but effective method to improve the classification by combining measurements taken in multiple directions.

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.

A study on the contribution of body vibrations to the vibratory sensation induced by high-level, complex low-frequency noise.

PubMed

Takahashi, Yukio

2011-01-01

To investigate the contribution of body vibrations to the vibratory sensation induced by high-level, complex low-frequency noise, we conducted two experiments. In Experiment 1, eight male subjects were exposed to seven types of low-frequency noise stimuli: two pure tones [a 31.5-Hz, 100-dB(SPL) tone and a 50-Hz, 100-dB(SPL) tone] and five complex noises composed of the pure tones. For the complex noise stimuli, the sound pressure level of one tonal component was 100 dB(SPL) and that of another one was either 90, 95, or 100 dB(SPL). Vibration induced on the body surface was measured at five locations, and the correlation with the subjective rating of the vibratory sensation at each site of measurement was examined. In Experiment 2, the correlation between the body surface vibration and the vibratory sensation was similarly examined using seven types of noise stimuli composed of a 25-Hz tone and a 50-Hz tone. In both the experiments, we found that at the chest and the abdomen, the rating of the vibratory sensation was in close correlation with the vibration acceleration level (VAL) of the body surface vibration measured at each corresponding location. This was consistent with our previous results and suggested that at the trunk of the body (the chest and the abdomen), the mechanoreception of body vibrations plays an important role in the experience of the vibratory sensation in persons exposed to high-level low-frequency noise. At the head, however, no close correlation was found between the rating of the vibratory sensation and the VAL of body surface vibration. This suggested that at the head, the perceptual mechanisms of vibration induced by high-level low-frequency noise were different from those in the trunk of the body.

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid

NASA Astrophysics Data System (ADS)

Karabacak, M.; Kose, E.; Sas, E. B.; Kurt, M.; Asiri, A. M.; Atac, A.

2015-02-01

The spectroscopic (FT-IR, FT-Raman, 1H and 13C NMR, UV-Vis), structural, electronic and thermodynamical properties of 3-fluorophenylboronic acid (C6H4FB(OH)2), 3FPBA) were submitted by using both experimental techniques and theoretical methods (quantum chemical calculations) in this work. The experimental infrared and Raman spectra were obtained in the region 4000-400 cm-1 and 3500-10 cm-1, respectively. The equilibrium geometry and vibrational spectra were calculated by using DFT (B3LYP) with 6-311++G(d,p) basis set. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. The total energy distributions (TED) of the vibrational modes were performed for the assignments of the title molecule by using scaled quantum mechanics (SQM) method. The NMR chemical shifts (1H and 13C) were recorded in DMSO solution. The 1H and 13C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing a good agreement with the experimental ones. The last one UV-Vis absorption spectra were analyzed in two solvents (ethanol and water), saved in the range of 200-400 nm. In addition these, HOMO and LUMO energies, the excitation energies, density of states (DOS) diagrams, thermodynamical properties and molecular electrostatic potential surface (MEPs) were presented. Nonlinear optical (NLO) properties and thermodynamic features were performed. The experimental results are combined with the theoretical calculations using DFT calculations to fortification of the paper. At the end of this work, the results were proved our paper had been indispensable for the literature backing.

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid.

PubMed

Karabacak, M; Kose, E; Sas, E B; Kurt, M; Asiri, A M; Atac, A

2015-02-05

The spectroscopic (FT-IR, FT-Raman, (1)H and (13)C NMR, UV-Vis), structural, electronic and thermodynamical properties of 3-fluorophenylboronic acid (C6H4FB(OH)2), 3FPBA) were submitted by using both experimental techniques and theoretical methods (quantum chemical calculations) in this work. The experimental infrared and Raman spectra were obtained in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. The equilibrium geometry and vibrational spectra were calculated by using DFT (B3LYP) with 6-311++G(d,p) basis set. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. The total energy distributions (TED) of the vibrational modes were performed for the assignments of the title molecule by using scaled quantum mechanics (SQM) method. The NMR chemical shifts ((1)H and (13)C) were recorded in DMSO solution. The (1)H and (13)C NMR spectra were computed by using the gauge-invariant atomic orbital (GIAO) method, showing a good agreement with the experimental ones. The last one UV-Vis absorption spectra were analyzed in two solvents (ethanol and water), saved in the range of 200-400 nm. In addition these, HOMO and LUMO energies, the excitation energies, density of states (DOS) diagrams, thermodynamical properties and molecular electrostatic potential surface (MEPs) were presented. Nonlinear optical (NLO) properties and thermodynamic features were performed. The experimental results are combined with the theoretical calculations using DFT calculations to fortification of the paper. At the end of this work, the results were proved our paper had been indispensable for the literature backing. Copyright © 2014 Elsevier B.V. All rights reserved.

Surface hopping simulation of vibrational predissociation of methanol dimer

NASA Astrophysics Data System (ADS)

Jiang, Ruomu; Sibert, Edwin L.

2012-06-01

The mixed quantum-classical surface hopping method is applied to the vibrational predissociation of methanol dimer, and the results are compared to more exact quantum calculations. Utilizing the vibrational SCF basis, the predissociation problem is cast into a curve crossing problem between dissociative and quasibound surfaces with different vibrational character. The varied features of the dissociative surfaces, arising from the large amplitude OH torsion, generate rich predissociation dynamics. The fewest switches surface hopping algorithm of Tully [J. Chem. Phys. 93, 1061 (1990), 10.1063/1.459170] is applied to both diabatic and adiabatic representations. The comparison affords new insight into the criterion for selecting the suitable representation. The adiabatic method's difficulty with low energy trajectories is highlighted. In the normal crossing case, the diabatic calculations yield good results, albeit showing its limitation in situations where tunneling is important. The quadratic scaling of the rates on coupling strength is confirmed. An interesting resonance behavior is identified and is dealt with using a simple decoherence scheme. For low lying dissociative surfaces that do not cross the quasibound surface, the diabatic method tends to overestimate the predissociation rate whereas the adiabatic method is qualitatively correct. Analysis reveals the major culprits involve Rabi-like oscillation, treatment of classically forbidden hops, and overcoherence. Improvements of the surface hopping results are achieved by adopting a few changes to the original surface hopping algorithms.

Nonlinear Dynamical Model of a Soft Viscoelastic Dielectric Elastomer

NASA Astrophysics Data System (ADS)

Zhang, Junshi; Chen, Hualing; Li, Dichen

2017-12-01

Actuated by alternating stimulation, dielectric elastomers (DEs) show a behavior of complicated nonlinear vibration, implying a potential application as dynamic electromechanical actuators. As is well known, for a vibrational system, including the DE system, the dynamic properties are significantly affected by the geometrical sizes. In this article, a nonlinear dynamical model is deduced to investigate the geometrical effects on dynamic properties of viscoelastic DEs. The DEs with square and arbitrary rectangular geometries are considered, respectively. Besides, the effects of tensile forces on dynamic performances of rectangular DEs with comparably small and large geometrical sizes are explored. Phase paths and Poincaré maps are utilized to detect the periodicity of the nonlinear vibrations of DEs. The resonance characteristics of DEs incorporating geometrical effects are also investigated. The results indicate that the dynamic properties of DEs, including deformation response, vibrational periodicity, and resonance, are tuned when the geometrical sizes vary.

Effects of a power and photon energy of incident light on near-field etching properties

NASA Astrophysics Data System (ADS)

Yatsui, T.; Saito, H.; Nishioka, K.; Leuschel, B.; Soppera, O.; Nobusada, K.

2017-12-01

We developed a near-field etching technique for realizing an ultra-flat surfaces of various materials and structures. To elucidate the near-field etching properties, we have investigated the effects of power and the photon energy of the incident light. First, we established theoretically that an optical near-field with photon energy lower than the absorption edge of the molecules can induce molecular vibrations. We used nanodiamonds to study the power dependence of the near-field etching properties. From the topological changes of the nanodiamonds, we confirmed the linear-dependence of the etching volume with the incident power. Furthermore, we studied the photon energy dependence using TiO2 nanostriped structures, which revealed that a lower photon energy results in a lower etching rate.

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.

Forced vibrations of a two-layered shell in the case of viscous resistance

NASA Astrophysics Data System (ADS)

Aghalovyan, L. A.; Ghulghazaryan, L. G.

2018-04-01

Forced vibrations of a two-layered orthotropic shell are studied in the case of viscous resistance in the lower layer of the shell. Two versions of spatial boundary conditions on the upper surface of the shell are posed, and the displacement vector is given on the lower surface. An asymptotic method is used to solve the corresponding dynamic equations and relations of the three-dimensional problem of elasticity. The amplitudes of the forced vibrations are determined, and the resonance conditions are established.

Near-Field Infrared Pump-Probe Imaging of Surface Phonon Coupling in Boron Nitride Nanotubes.

PubMed

Gilburd, Leonid; Xu, Xiaoji G; Bando, Yoshio; Golberg, Dmitri; Walker, Gilbert C

2016-01-21

Surface phonon modes are lattice vibrational modes of a solid surface. Two common surface modes, called longitudinal and transverse optical modes, exhibit lattice vibration along or perpendicular to the direction of the wave. We report a two-color, infrared pump-infrared probe technique based on scattering type near-field optical microscopy (s-SNOM) to spatially resolve coupling between surface phonon modes. Spatially varying couplings between the longitudinal optical and surface phonon polariton modes of boron nitride nanotubes are observed, and a simple model is proposed.

Vibration welding system with thin film sensor

DOEpatents

Cai, Wayne W; Abell, Jeffrey A; Li, Xiaochun; Choi, Hongseok; Zhao, Jingzhou

2014-03-18

A vibration welding system includes an anvil, a welding horn, a thin film sensor, and a process controller. The anvil and horn include working surfaces that contact a work piece during the welding process. The sensor measures a control value at the working surface. The measured control value is transmitted to the controller, which controls the system in part using the measured control value. The thin film sensor may include a plurality of thermopiles and thermocouples which collectively measure temperature and heat flux at the working surface. A method includes providing a welder device with a slot adjacent to a working surface of the welder device, inserting the thin film sensor into the slot, and using the sensor to measure a control value at the working surface. A process controller then controls the vibration welding system in part using the measured control value.

A Synthetic Self-Oscillating Vocal Fold Model Platform for Studying Augmentation Injection

PubMed Central

Murray, Preston R.; Thomson, Scott L.; Smith, Marshall E.

2013-01-01

Objective Design and evaluate a platform for studying the mechanical effects of augmentation injections using synthetic self-oscillating vocal fold models. Study Design Basic science. Methods Life-sized, synthetic, multi-layer, self-oscillating vocal fold models were created that simulated bowing via volumetric reduction of the body layer relative to that of a normal, unbowed model. Material properties of the layers were unchanged. Models with varying degrees of bowing were created and paired with normal models. Following initial acquisition of data (onset pressure, vibration frequency, flow rate, and high-speed image sequences), bowed models were injected with silicone that had material properties similar to those used in augmentation procedures. Three different silicone injection quantities were tested: sufficient to close the glottal gap, insufficient to close the glottal gap, and excess silicone to create convex bowing of the bowed model. The above-mentioned metrics were again taken and compared. Pre- and post-injection high-speed image sequences were acquired using a hemilarynx setup, from which medial surface dynamics were quantified. Results The models vibrated with mucosal wave-like motion and at onset pressures and frequencies typical of human phonation. The models successfully exhibited various degrees of bowing which were then mitigated by injecting filler material. The models showed general pre- to post-injection decreases in onset pressure, flow rate, and open quotient, and a corresponding increase in vibration frequency. Conclusion The model may be useful in further explorations of the mechanical consequences of augmentation injections. PMID:24476985

Reproduction of mouse-pup ultrasonic vocalizations by nanocrystalline silicon thermoacoustic emitter

NASA Astrophysics Data System (ADS)

Kihara, Takashi; Harada, Toshihiro; Kato, Masahiro; Nakano, Kiyoshi; Murakami, Osamu; Kikusui, Takefumi; Koshida, Nobuyoshi

2006-01-01

As one of the functional properties of ultrasound generator based on efficient thermal transfer at the nanocrystalline silicon (nc-Si) layer surface, its potential as an ultrasonic simulator of vocalization signals is demonstrated by using the acoustic data of mouse-pup calls. The device composed of a surface-heating thin-film electrode, an nc-Si layer, and a single-crystalline silicon (c-Si) wafer, exhibits an almost completely flat frequency response over a wide range without any mechanical surface vibration systems. It is shown that the fabricated emitter can reproduce digitally recorded ultrasonic mouse-pups vocalizations very accurately in terms of the call duration, frequency dispersion, and sound pressure level. The thermoacoustic nc-Si device provides a powerful physical means for the understanding of ultrasonic communication mechanisms in various living animals.

Application of the wavelet packet transform to vibration signals for surface roughness monitoring in CNC turning operations

NASA Astrophysics Data System (ADS)

García Plaza, E.; Núñez López, P. J.

2018-01-01

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

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.

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.

Computational molecular spectroscopy of X ˜ 2 Π NCS: Electronic properties and ro-vibrationally averaged structure

NASA Astrophysics Data System (ADS)

Hirano, Tsuneo; Nagashima, Umpei; Jensen, Per

2018-04-01

For NCS in the X ˜ 2 Π electronic ground state, three-dimensional potential energy surfaces (3D PESs) have been calculated ab initio at the core-valence, full-valence MR-SDCI+Q/[aug-cc-pCVQZ (N, C, S)] level of theory. The ab initio 3D PESs are employed in second-order-perturbation-theory and DVR3D calculations to obtain various molecular constants and ro-vibrationally averaged structures. The 3D PESs show that the X ˜ 2 Π NCS has its potential minimum at a linear configuration, and hence it is a "linear molecule." The equilibrium structure has re (N-C) = 1.1778 Å, re (C-S) = 1.6335 Å, and ∠e (N-C-S) = 180°. The ro-vibrationally averaged structure, determined as expectation values over DVR3D wavefunctions, has 〈 r (N-C)〉0 = 1.1836 Å, 〈 r (C-S)〉0 = 1.6356 Å, and 〈 ∠ (N-C-S)〉0 = 172.5°. Using these expectation values as the initial guess, a bent r0 structure having an 〈 ∠ (N-C-S)〉0 of 172.2° is deduced from the experimentally reported B0 values for NC32S and NC34S. Our previous prediction that a linear molecule, in any ro-vibrational state including the ro-vibrational ground state, is to be "observed" as being bent on ro-vibrational average, has been confirmed here theoretically through the expectation value for the bond-angle deviation from linearity, 〈 ρ bar 〉 , and experimentally through the interpretation of the experimentally derived rotational-constant values.

Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis.

PubMed

Tao, Yunwen; Tian, Chuan; Verma, Niraj; Zou, Wenli; Wang, Chao; Cremer, Dieter; Kraka, Elfi

2018-05-08

Normal vibrational modes are generally delocalized over the molecular system, which makes it difficult to assign certain vibrations to specific fragments or functional groups. We introduce a new approach, the Generalized Subsystem Vibrational Analysis (GSVA), to extract the intrinsic fragmental vibrations of any fragment/subsystem from the whole system via the evaluation of the corresponding effective Hessian matrix. The retention of the curvature information with regard to the potential energy surface for the effective Hessian matrix endows our approach with a concrete physical basis and enables the normal vibrational modes of different molecular systems to be legitimately comparable. Furthermore, the intrinsic fragmental vibrations act as a new link between the Konkoli-Cremer local vibrational modes and the normal vibrational modes.

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.

PubMed

Saravanan, S; Balachandran, V

2014-09-15

This study represents an integral approach towards understanding the electronic and structural aspects of 3-tert-butyl-4-methoxyphenol (TBMP). Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of TBMP was recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) methods using 6-311++G (d,p) basis set. The most stable conformer of TBMP was identified from the computational results. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of TBMP have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. UV-Visible spectrum and effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach with B3LYP/6-311++G (d,p) level of theory. The molecule orbital contributions are studied by density of energy states (DOSs). The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MEP). Mulliken analysis of atomic charges is also calculated. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures. Global hardness, global softness, global electrophilicity and ionization potential of the title compound are determined. Copyright © 2014 Elsevier B.V. All rights reserved.

Experimental validation of finite element and boundary element methods for predicting structural vibration and radiated noise

NASA Technical Reports Server (NTRS)

Seybert, A. F.; Wu, T. W.; Wu, X. F.

1994-01-01

This research report is presented in three parts. In the first part, acoustical analyses were performed on modes of vibration of the housing of a transmission of a gear test rig developed by NASA. The modes of vibration of the transmission housing were measured using experimental modal analysis. The boundary element method (BEM) was used to calculate the sound pressure and sound intensity on the surface of the housing and the radiation efficiency of each mode. The radiation efficiency of each of the transmission housing modes was then compared to theoretical results for a finite baffled plate. In the second part, analytical and experimental validation of methods to predict structural vibration and radiated noise are presented. A rectangular box excited by a mechanical shaker was used as a vibrating structure. Combined finite element method (FEM) and boundary element method (BEM) models of the apparatus were used to predict the noise level radiated from the box. The FEM was used to predict the vibration, while the BEM was used to predict the sound intensity and total radiated sound power using surface vibration as the input data. Vibration predicted by the FEM model was validated by experimental modal analysis; noise predicted by the BEM was validated by measurements of sound intensity. Three types of results are presented for the total radiated sound power: sound power predicted by the BEM model using vibration data measured on the surface of the box; sound power predicted by the FEM/BEM model; and sound power measured by an acoustic intensity scan. In the third part, the structure used in part two was modified. A rib was attached to the top plate of the structure. The FEM and BEM were then used to predict structural vibration and radiated noise respectively. The predicted vibration and radiated noise were then validated through experimentation.

Interfacial structure of soft matter probed by SFG spectroscopy.

PubMed

Ye, Shen; Tong, Yujin; Ge, Aimin; Qiao, Lin; Davies, Paul B

2014-10-01

Sum frequency generation (SFG) vibrational spectroscopy, an interface-specific technique in contrast to, for example, attenuated total reflectance spectroscopy, which is only interface sensitive, has been employed to investigate the surface and interface structure of soft matter on a molecular scale. The experimental arrangement required to carry out SFG spectroscopy, with particular reference to soft matter, and the analytical methods developed to interpret the spectra are described. The elucidation of the interfacial structure of soft matter systems is an essential prerequisite in order to understand and eventually control the surface properties of these important functional materials. Copyright © 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analysis of Design Parameters Effects on Vibration Characteristics of Fluidlastic Isolators

NASA Astrophysics Data System (ADS)

Deng, Jing-hui; Cheng, Qi-you

2017-07-01

The control of vibration in helicopters which consists of reducing vibration levels below the acceptable limit is one of the key problems. The fluidlastic isolators become more and more widely used because the fluids are non-toxic, non-corrosive, nonflammable, and compatible with most elastomers and adhesives. In the field of the fluidlastic isolators design, the selection of design parameters is very important to obtain efficient vibration-suppressed. Aiming at getting the effect of design parameters on the property of fluidlastic isolator, a dynamic equation is set up based on the theory of dynamics. And the dynamic analysis is carried out. The influences of design parameters on the property of fluidlastic isolator are calculated. Dynamic analysis results have shown that fluidlastic isolator can reduce the vibration effectively. Analysis results also showed that the design parameters such as the fluid density, viscosity coefficient, stiffness (K1 and K2) and loss coefficient have obvious influence on the performance of isolator. The efficient vibration-suppressed can be obtained by the design optimization of parameters.

The experimental vibrational infrared spectrum of lemon peel and simulation of spectral properties of the plant cell wall

NASA Astrophysics Data System (ADS)

Berezin, K. V.; Shagautdinova, I. T.; Chernavina, M. L.; Novoselova, A. V.; Dvoretskii, K. N.; Likhter, A. M.

2017-09-01

The experimental vibrational IR spectra of the outer part of lemon peel are recorded in the range of 3800-650 cm-1. The effect of artificial and natural dehydration of the peel on its vibrational spectrum is studied. It is shown that the colored outer layer of lemon peel does not have a noticeable effect on the vibrational spectrum. Upon 28-day storage of a lemon under natural laboratory conditions, only sequential dehydration processes are reflected in the vibrational spectrum of the peel. Within the framework of the theoretical DFT/B3LYP/6-31G(d) method, a model of a plant cell wall is developed consisting of a number of polymeric molecules of dietary fibers like cellulose, hemicellulose, pectin, lignin, some polyphenolic compounds (hesperetin glycoside-flavonoid), and a free water cluster. Using a supermolecular approach, the spectral properties of the wall of a lemon peel cell was simulated, and a detailed theoretical interpretation of the recorded vibrational spectrum is given.

Period of vibration of axially vibrating truly nonlinear rod

NASA Astrophysics Data System (ADS)

Cveticanin, L.

2016-07-01

In this paper the axial vibration of a muscle whose fibers are parallel to the direction of muscle compression is investigated. The model is a clamped-free rod with a strongly nonlinear elastic property. Axial vibration is described by a nonlinear partial differential equation. A solution of the equation is constructed for special initial conditions by using the method of separation of variables. The partial differential equation is separated into two uncoupled strongly nonlinear second order differential equations. Both equations, with displacement function and with time function are exactly determined. Exact solutions are given in the form of inverse incomplete and inverse complete Beta function. Using boundary and initial conditions, the frequency of vibration is obtained. It has to be mentioned that the determined frequency represents the exact analytic description for the axially vibrating truly nonlinear clamped-free rod. The procedure suggested in this paper is applied for calculation of the frequency of the longissimus dorsi muscle of a cow. The influence of elasticity order and elasticity coefficient on the frequency property is tested.

Adsorption and reaction of CO and H2O on WC(0001) surface: A first-principles investigation

NASA Astrophysics Data System (ADS)

Tong, Yu-Jhe; Wu, Shiuan-Yau; Chen, Hsin-Tsung

2018-01-01

We have performed a spin-polarized density functional theory (DFT) study for understanding the detailed reaction mechanism of CO and H2O on WC (0001) surface. The adsorption properties and vibrational frequencies of H2O, OH, O, H, CO and CO2 on the WC (0001) surface were illustrated. These results are well in consistent with the experimental observations studied by temperature-programmed desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS). Based on the adsorption results, potential energy profiles of H2O and OH dehydrogenation and HCO, COH, COOH, and CO2 formation on the WC (0001) surface were predicted. The calculation results demonstrated that the WC (0001) surface as Fe (110) surface exhibits significantly reaction activity toward the dehydrogenation of H2O and OH but less activity toward the formation of HCO, COH, COOH and CO2 compared to the Cu (111) and Pt (111) surfaces.

Dynamic modulus estimation and structural vibration analysis.

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

Gupta, A.

1998-11-18

Often the dynamic elastic modulus of a material with frequency dependent properties is difficult to estimate. These uncertainties are compounded in any structural vibration analysis using the material properties. Here, different experimental techniques are used to estimate the properties of a particular elastomeric material over a broad frequency range. Once the properties are determined, various structures incorporating the elastomer are analyzed by an interactive finite element method to determine natural frequencies and mode shapes. Then, the finite element results are correlated with results obtained by experimental modal analysis.

Piezoelectric Power Requirements for Active Vibration Control

NASA Technical Reports Server (NTRS)

Brennan, Matthew C.; McGowan, Anna-Maria Rivas

1997-01-01

This paper presents a method for predicting the power consumption of piezoelectric actuators utilized for active vibration control. Analytical developments and experimental tests show that the maximum power required to control a structure using surface-bonded piezoelectric actuators is independent of the dynamics between the piezoelectric actuator and the host structure. The results demonstrate that for a perfectly-controlled system, the power consumption is a function of the quantity and type of piezoelectric actuators and the voltage and frequency of the control law output signal. Furthermore, as control effectiveness decreases, the power consumption of the piezoelectric actuators decreases. In addition, experimental results revealed a non-linear behavior in the material properties of piezoelectric actuators. The material non- linearity displayed a significant increase in capacitance with an increase in excitation voltage. Tests show that if the non-linearity of the capacitance was accounted for, a conservative estimate of the power can easily be determined.

Structural, vibrational and nuclear magnetic resonance investigations of 4-bromoisoquinoline by experimental and theoretical DFT methods.

PubMed

Arjunan, V; Thillai Govindaraja, S; Jayapraksh, A; Mohan, S

2013-04-15

Quantum chemical calculations of energy, structural parameters and vibrational wavenumbers of 4-bromoisoquinoline (4BIQ) were carried out by using B3LYP method using 6-311++G(**), cc-pVTZ and LANL2DZ basis sets. The optimised geometrical parameters obtained by DFT calculations are in good agreement with electron diffraction data. Interpretations of the experimental FTIR and FT-Raman spectra have been reported with the aid of the theoretical wavenumbers. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The thermodynamic parameters have also been computed. Electronic properties of the molecule were discussed through the molecular electrostatic potential surface, HOMO-LUMO energy gap and NBO analysis. To provide precise assignments of (1)H and (13)CNMR spectra, isotropic shielding and chemical shifts were calculated with the Gauge-Invariant Atomic Orbital (GIAO) method. Copyright © 2013 Elsevier B.V. All rights reserved.

Structural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione

NASA Astrophysics Data System (ADS)

Vitnik, Željko J.; Popović-Đorđević, Jelena B.; Vitnik, Vesna D.

2017-06-01

The establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.

Seismic safety in conducting large-scale blasts

NASA Astrophysics Data System (ADS)

Mashukov, I. V.; Chaplygin, V. V.; Domanov, V. P.; Semin, A. A.; Klimkin, M. A.

2017-09-01

In mining enterprises to prepare hard rocks for excavation a drilling and blasting method is used. With the approach of mining operations to settlements the negative effect of large-scale blasts increases. To assess the level of seismic impact of large-scale blasts the scientific staff of Siberian State Industrial University carried out expertise for coal mines and iron ore enterprises. Determination of the magnitude of surface seismic vibrations caused by mass explosions was performed using seismic receivers, an analog-digital converter with recording on a laptop. The registration results of surface seismic vibrations during production of more than 280 large-scale blasts at 17 mining enterprises in 22 settlements are presented. The maximum velocity values of the Earth’s surface vibrations are determined. The safety evaluation of seismic effect was carried out according to the permissible value of vibration velocity. For cases with exceedance of permissible values recommendations were developed to reduce the level of seismic impact.

Carbon Nanotubes Arranged As Smart Interfaces in Lipid Langmuir-Blodgett Films Enhancing the Enzymatic Properties of Penicillinase for Biosensing Applications.

PubMed

Scholl, Fabio A; Morais, Paulo V; Gabriel, Rayla C; Schöning, Michael J; Siqueira, José R; Caseli, Luciano

2017-09-13

In this paper, carbon nanotubes (CNTs) were incorporated in penicillinase-phospholipid Langmuir and Langmuir-Blodgett (LB) films to enhance the enzyme catalytic properties. Adsorption of the penicillinase and CNTs at dimyristoylphosphatidic acid (DMPA) monolayers at the air-water interface was investigated by surface pressure-area isotherms, vibrational spectroscopy, and Brewster angle microscopy. The floating monolayers were transferred to solid supports through the LB technique, forming mixed DMPA-CNTs-PEN films, which were investigated by quartz crystal microbalance, vibrational spectroscopy, and atomic force microscopy. Enzyme activity was studied with UV-vis spectroscopy and the feasibility of the supramolecular device nanostructured as ultrathin films were essayed in a capacitive electrolyte-insulator-semiconductor (EIS) sensor device. The presence of CNTs in the enzyme-lipid LB film not only tuned the catalytic activity of penicillinase but also helped conserve its enzyme activity after weeks, showing increased values of activity. Viability as penicillin sensor was demonstrated with capacitance/voltage and constant capacitance measurements, exhibiting regular and distinctive output signals over all concentrations used in this work. These results may be related not only to the nanostructured system provided by the film, but also to the synergism between the compounds on the active layer, leading to a surface morphology that allowed a fast analyte diffusion because of an adequate molecular accommodation, which also preserved the penicillinase activity. This work therefore demonstrates the feasibility of employing LB films composed of lipids, CNTs, and enzymes as EIS devices for biosensing applications.

Polyvinylidene fluoride (PVDF) vibration sensor for stethoscope and contact microphones

NASA Astrophysics Data System (ADS)

Toda, Minoru; Thompson, Mitchell

2005-09-01

This paper describes a new type of contact vibration sensor made by bonding piezoelectric PVDF film to a curved frame structure. The concave surface of the film is bonded to a rubber piece having a front contact face. Vibration is transmitted from this face through the rubber to the surface of the PVDF film. Pressure normal to the surface of the film is converted to circumferential strain, and an electric field is induced by the piezoelectric effect. The frequency response of the device was measured using an accelerometer mounted between the rubber face and a rigid vibration exciter plate. Sensitivity (voltage per unit displacement) was deduced from the device output and measured acceleration. The sensitivity was flat from 16 Hz to 3 kHz, peaking at 6 kHz due to a structural resonance. Calculations predicting performance against human tissue (stethoscope or contact microphone) show results similar to data measured against the metal vibrator. This implies that an accelerometer can be used for calibrating a stethoscope or contact microphone. The observed arterial pulse waveform showed more low-frequency content than a conventional electronic stethoscope.

Surface Acoustic Wave Vibration Sensors for Measuring Aircraft Flutter

NASA Technical Reports Server (NTRS)

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

2016-01-01

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

Full-Dimensional Quantum Calculations of Vibrational Levels of NH4(+) and Isotopomers on An Accurate Ab Initio Potential Energy Surface.

PubMed

Yu, Hua-Gen; Han, Huixian; Guo, Hua

2016-04-14

Vibrational energy levels of the ammonium cation (NH4(+)) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4(+) and ND4(+) exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. The low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm(-1).

Effect of Moisture Sorption State on Vibrational Properties of Wood

Treesearch

Jianxiong Lu; Jiali Jiang; Yiqiang Wu; Xianjun Li; Zhiyong Cai

2012-01-01

The purpose of this study was to investigate the vibrational properties and corresponding anisotropicity in wood during different states of moisture sorption. Samples of maple (Acer spp.) and red oak (Quercus rubra Michx.f.) were moisture conditioned by the adsorption process from an ovendried state and by the desorption process...

Vibration of Shells

NASA Technical Reports Server (NTRS)

Leissa, A. W.

1973-01-01

The vibrational characteristics and mechanical properties of shell structures are discussed. The subjects presented are: (1) fundamental equations of thin shell theory, (2) characteristics of thin circular cylindrical shells, (3) complicating effects in circular cylindrical shells, (4) noncircular cylindrical shell properties, (5) characteristics of spherical shells, and (6) solution of three-dimensional equations of motion for cylinders.

Determination of mechanical properties of excised dog radii from lateral vibration experiments

NASA Technical Reports Server (NTRS)

Thompson, G. A.; Anliker, M.; Young, D. R.

1973-01-01

Experimental data which can be used as a guideline in developing a mathematical model for lateral vibrations of whole bone are reported. The study used wet and dry dog radii mounted in a cantilever configuration. Data are also given on the mechanical, geometric, and viscoelastic properties of bones.

The Investigation of a Sinkhole Area in Germany by Near-Surface Active Seismic Tomography

NASA Astrophysics Data System (ADS)

Tschache, S.; Becker, D.; Wadas, S. H.; Polom, U.; Krawczyk, C. M.

2017-12-01

In November 2010, a 30 m wide and 17 m deep sinkhole occurred in a residential area of Schmalkalden, Germany, which fortunately did not harm humans, but led to damage of buildings and property. Subsequent geoscientific investigations showed that the collapse was naturally caused by the subrosion of sulfates in a depth of about 80 m. In 2012, an early warning system was established including 3C borehole geophones deployed in 50 m depth around the backfilled sinkhole. During the acquisition of two shallow 2D shear wave seismic profiles, the signals generated by a micro-vibrator at the surface were additionally recorded by the four borehole geophones of the early warning system and a VSP probe in a fifth borehole. The travel time analysis of the direct arrivals enhanced the understanding of wave propagation in the area. Seismic velocity anomalies were detected and related to structural seismic images of the 2D profiles. Due to the promising first results, the experiment was further extended by distributing vibration points throughout the whole area around the sinkhole. This time, micro-vibrators for P- and S-wave generation were used. The signals were recorded by the borehole geophones and temporary installed seismometers at surface positions close to the boreholes. The travel times and signal attenuations are evaluated to detect potential instable zones. Furthermore, array analyses are performed. The first results reveal features in the active tomography datasets consistent with structures observed in the 2D seismic images. The advantages of the presented method are the low effort and good repeatability due to the permanently installed borehole geophones. It has the potential to determine P-wave and S-wave velocities in 3D. It supports the interpretation of established investigation methods as 2D surface seismics and VSP. In our further research we propose to evaluate the suitability of the method for the time lapse monitoring of changes in the seismic wave propagation, which could be related to subrosion processes.

Three-Dimensional Solution of the Free Vibration Problem for Metal-Ceramic Shells Using the Method of Sampling Surfaces

NASA Astrophysics Data System (ADS)

Kulikov, G. M.; Plotnikova, S. V.

2017-03-01

The possibility of using the method of sampling surfaces (SaS) for solving the free vibration problem of threedimensional elasticity for metal-ceramic shells is studied. According to this method, in the shell body, an arbitrary number of SaS parallel to its middle surface are selected in order to take displacements of these surfaces as unknowns. The SaS pass through the nodes of a Chebyshev polynomial, which improves the convergence of the SaS method significantly. As a result, the SaS method can be used to obtain analytical solutions of the vibration problem for metal-ceramic plates and cylindrical shells that asymptotically approach the exact solutions of elasticity as the number of SaS tends to infinity.

Proton--H/sub 2/ scattering on an ab initio CI potential energy surface. II. Combined vibrational--rotational excitation at 4. 67 and 6 eV

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

Schinke, R.

1980-04-01

Infinite-order-sudden calculations have been performed at 4.67 and 6 eV on the ab initio CI potential energy surface determined recently by Schinke, Dupuis, and Lester. The vibrational degree of freedom has been treated exactly by solving vibrationally coupled radial equations. The rotationally summed differential cross sections for vibrational excitation are in good agreement with the measurements of Schmidt, Hermann, and Linder. It is shown that the rotational excitation cross sections in the vibrational ground state near the rainbow angle are almost exclusively determined by the potential between 2.5a/sub 0/ and 5a/sub 0/ proton--H/sub 2/ separations. In this region only themore » V/sub 2/ term of an expansion into Legendre polynomials is nonvanishing and is a factor of approx.3 smaller for the new surface than for the Giese and Gentry analytic potential. These differences result in a dramatic decrease of the rotational excitation cross sections in the rainbow region so that the present theoretical transition probabilities are in much better agreement with the experiments than our previous sudden vib--rotor calculations utilizing Giese and Gentry's surface.« less

Modeling of induced seismicity and ground vibrations associated with geologic CO 2 storage, and assessing their effects on surface structures and human perception

DOE PAGES

Rutqvist, Jonny; Cappa, Frédéric; Rinaldi, Antonio P.; ...

2014-05-01

In this paper, we present model simulations of ground motions caused by CO 2 -injection-induced fault reactivation and analyze the results in terms of the potential for damage to ground surface structures and nuisance to the local human population. It is an integrated analysis from cause to consequence, including the whole chain of processes starting from earthquake inception in the subsurface, wave propagation toward the ground surface, and assessment of the consequences of ground vibration. For a small magnitude (M w =3) event at a hypocenter depth of about 1000m, we first used the simulated ground-motion wave train in anmore » inverse analysis to estimate source parameters (moment magnitude, rupture dimensions and stress drop), achieving good agreement and thereby verifying the modeling of the chain of processes from earthquake inception to ground vibration. We then analyzed the ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV) and frequency content, with comparison to U.S. Geological Survey's instrumental intensity scales for earthquakes and the U.S. Bureau of Mines' vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. Our results confirm the appropriateness of using PGV (rather than PGA) and frequency for the evaluation of potential ground-vibration effects on structures and humans from shallow injection-induced seismic events. For the considered synthetic M w =3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, but would certainly be felt by the local population.« less

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

Vibration Transmission through Bearings with Application to Gearboxes

NASA Technical Reports Server (NTRS)

Fleming, David P.

2007-01-01

Cabin noise has become a major concern to manufacturers and users of helicopters. Gear noise is the largest part of this unwanted sound. The crucial noise path is generally considered to be from the gears through the gear-supporting shafts and bearings into the gearbox case, and from there either through the gearbox mounts or the surrounding air to the helicopter cabin. If the noise, that is, the gear and shaft vibration, can be prevented from traveling through the gearbox bearings, then the noise cannot make its way into the helicopter cabin. Thus the vibration-transmitting properties of bearings are of paramount importance. This paper surveys the literature concerning evaluation of properties for the types of bearings used in helicopter gearboxes. A simple model is proposed to evaluate vibration transmission, using measured or calculated bearing stiffness and damping. Less-commonly used types of gearbox bearings (e.g., fluid film) are evaluated for their potential in reducing vibration transmission.

Lower Arm Muscle Activation during Indirect-Localized Vibration: The Influence of Skill Levels When Applying Different Acceleration Loads.

PubMed

Padulo, Johnny; Di Giminiani, Riccardo; Dello Iacono, Antonio; Zagatto, Alessandro M; Migliaccio, Gian M; Grgantov, Zoran; Ardigò, Luca P

2016-01-01

We investigated the electromyographic response to synchronous indirect-localized vibration interventions in international and national table tennis players. Twenty-six male table tennis players, in a standing position, underwent firstly an upper arms maximal voluntary contraction and thereafter two different 30-s vibration interventions in random order: high acceleration load (peak acceleration = 12.8 g, frequency = 40 Hz; peak-to-peak displacement = 4.0 mm), and low acceleration load (peak acceleration = 7.2 g, frequency = 30 Hz, peak-to-peak displacement = 4.0 mm). Surface electromyography root mean square from brachioradialis, extensor digitorum, flexor carpi radialis, and flexor digitorum superficialis recorded during the two vibration interventions was normalized to the maximal voluntary contraction recording. Normalized surface electromyography root mean square was higher in international table tennis players with respect to national ones in all the interactions between muscles and vibration conditions (P < 0.05), with the exception of flexor carpi radialis (at low acceleration load, P > 0.05). The difference in normalized surface electromyography root mean square between international table tennis players and national ones increased in all the muscles with high acceleration load (P < 0.05), with the exception of flexor digitorum superficialis (P > 0.05). The muscle activation during indirect-localized vibration seems to be both skill level and muscle dependent. These results can optimize the training intervention in table tennis players when applying indirect-localized vibration to lower arm muscles. Future investigations should discriminate between middle- and long-term adaptations in response to specific vibration loads.

Lower Arm Muscle Activation during Indirect-Localized Vibration: The Influence of Skill Levels When Applying Different Acceleration Loads

PubMed Central

Padulo, Johnny; Di Giminiani, Riccardo; Dello Iacono, Antonio; Zagatto, Alessandro M.; Migliaccio, Gian M.; Grgantov, Zoran; Ardigò, Luca P.

2016-01-01

We investigated the electromyographic response to synchronous indirect-localized vibration interventions in international and national table tennis players. Twenty-six male table tennis players, in a standing position, underwent firstly an upper arms maximal voluntary contraction and thereafter two different 30-s vibration interventions in random order: high acceleration load (peak acceleration = 12.8 g, frequency = 40 Hz; peak-to-peak displacement = 4.0 mm), and low acceleration load (peak acceleration = 7.2 g, frequency = 30 Hz, peak-to-peak displacement = 4.0 mm). Surface electromyography root mean square from brachioradialis, extensor digitorum, flexor carpi radialis, and flexor digitorum superficialis recorded during the two vibration interventions was normalized to the maximal voluntary contraction recording. Normalized surface electromyography root mean square was higher in international table tennis players with respect to national ones in all the interactions between muscles and vibration conditions (P < 0.05), with the exception of flexor carpi radialis (at low acceleration load, P > 0.05). The difference in normalized surface electromyography root mean square between international table tennis players and national ones increased in all the muscles with high acceleration load (P < 0.05), with the exception of flexor digitorum superficialis (P > 0.05). The muscle activation during indirect-localized vibration seems to be both skill level and muscle dependent. These results can optimize the training intervention in table tennis players when applying indirect-localized vibration to lower arm muscles. Future investigations should discriminate between middle- and long-term adaptations in response to specific vibration loads. PMID:27378948

The description of friction of silicon MEMS with surface roughness: virtues and limitations of a stochastic Prandtl-Tomlinson model and the simulation of vibration-induced friction reduction.

PubMed

van Spengen, W Merlijn; Turq, Viviane; Frenken, Joost W M

2010-01-01

We have replaced the periodic Prandtl-Tomlinson model with an atomic-scale friction model with a random roughness term describing the surface roughness of micro-electromechanical systems (MEMS) devices with sliding surfaces. This new model is shown to exhibit the same features as previously reported experimental MEMS friction loop data. The correlation function of the surface roughness is shown to play a critical role in the modelling. It is experimentally obtained by probing the sidewall surfaces of a MEMS device flipped upright in on-chip hinges with an AFM (atomic force microscope). The addition of a modulation term to the model allows us to also simulate the effect of vibration-induced friction reduction (normal-force modulation), as a function of both vibration amplitude and frequency. The results obtained agree very well with measurement data reported previously.

Influence of Low-Frequency Vibration and Modification on Solidification and Mechanical Properties of Al-Si Casting Alloy.

PubMed

Selivorstov, Vadim; Dotsenko, Yuri; Borodianskiy, Konstantin

2017-05-20

One of the major aims of the modern materials foundry industry is the achievement of advanced mechanical properties of metals, especially of light non-ferrous alloys such as aluminum. Usually an alloying process is applied to obtain the required properties of aluminum alloys. However, the presented work describes an alternative approach through the application of vibration treatment, modification by ultrafine powder and a combination of these two methods. Microstructural studies followed by image analysis revealed the refinement of α-Al grains with an increase in the Si network area around them. As evidence, the improvement of the mechanical properties of Al casting alloy was detected. It was found that the alloys subjected to the vibration treatment displayed an increase in tensile and yield strengths by 20% and 10%, respectively.

Influence of Low-Frequency Vibration and Modification on Solidification and Mechanical Properties of Al-Si Casting Alloy

PubMed Central

Selivorstov, Vadim; Dotsenko, Yuri; Borodianskiy, Konstantin

2017-01-01

One of the major aims of the modern materials foundry industry is the achievement of advanced mechanical properties of metals, especially of light non-ferrous alloys such as aluminum. Usually an alloying process is applied to obtain the required properties of aluminum alloys. However, the presented work describes an alternative approach through the application of vibration treatment, modification by ultrafine powder and a combination of these two methods. Microstructural studies followed by image analysis revealed the refinement of α-Al grains with an increase in the Si network area around them. As evidence, the improvement of the mechanical properties of Al casting alloy was detected. It was found that the alloys subjected to the vibration treatment displayed an increase in tensile and yield strengths by 20% and 10%, respectively. PMID:28772922

Remote tire pressure sensing technique

NASA Technical Reports Server (NTRS)

Robinson, Howard H. (Inventor); Mcginnis, Timothy A. (Inventor); Daugherty, Robert H. (Inventor)

1993-01-01

A remote tire pressure sensing technique is provided which uses vibration frequency to determine tire pressure. A vibration frequency measuring device is attached to the external surface of a tire which is then struck with an object, causing the tire to vibrate. The frequency measuring device measures the vibrations and converts the vibrations into corresponding electrical impulses. The electrical impulses are then fed into the frequency analyzing system which uses the electrical impulses to determine the relative peaks of the vibration frequencies as detected by the frequency measuring device. The measured vibration frequency peaks are then compared to predetermined data describing the location of vibration frequency peaks for a given pressure, thereby determining the air pressure of the tire.

Floating and Tether-Coupled Adhesion of Bacteria to Hydrophobic and Hydrophilic Surfaces

PubMed Central

2018-01-01

Models for bacterial adhesion to substratum surfaces all include uncertainty with respect to the (ir)reversibility of adhesion. In a model, based on vibrations exhibited by adhering bacteria parallel to a surface, adhesion was described as a result of reversible binding of multiple bacterial tethers that detach from and successively reattach to a surface, eventually making bacterial adhesion irreversible. Here, we use total internal reflection microscopy to determine whether adhering bacteria also exhibit variations over time in their perpendicular distance above surfaces. Streptococci with fibrillar surface tethers showed perpendicular vibrations with amplitudes of around 5 nm, regardless of surface hydrophobicity. Adhering, nonfibrillated streptococci vibrated with amplitudes around 20 nm above a hydrophobic surface. Amplitudes did not depend on ionic strength for either strain. Calculations of bacterial energies from their distances above the surfaces using the Boltzman equation showed that bacteria with fibrillar tethers vibrated as a harmonic oscillator. The energy of bacteria without fibrillar tethers varied with distance in a comparable fashion as the DLVO (Derjaguin, Landau, Verwey, and Overbeek)-interaction energy. Distance variations above the surface over time of bacteria with fibrillar tethers are suggested to be governed by the harmonic oscillations, allowed by elasticity of the tethers, piercing through the potential energy barrier. Bacteria without fibrillar tethers “float” above a surface in the secondary energy minimum, with their perpendicular displacement restricted by their thermal energy and the width of the secondary minimum. The distinction between “tether-coupled” and “floating” adhesion is new, and may have implications for bacterial detachment strategies. PMID:29649869

Vibrational investigation of calcium-silicate cements for endodontics in simulated body fluids

NASA Astrophysics Data System (ADS)

Taddei, Paola; Modena, Enrico; Tinti, Anna; Siboni, Francesco; Prati, Carlo; Gandolfi, Maria Giovanna

2011-05-01

Calcium-silicate MTA (Mineral Trioxide Aggregate) cements have been recently developed for oral and endodontic surgery. This study was aimed at investigating commercial (White ProRoot MTA, White and Grey MTA-Angelus) and experimental (wTC-Bi) accelerated calcium-silicate cements with regards to composition, hydration products and bioactivity upon incubation for 1-28 days at 37 °C, in Dulbecco's Phosphate Buffered Saline (DPBS). Deposits on the surface of the cements and the composition changes during incubation were investigated by micro-Raman and ATR/FT-IR spectroscopy, and pH measurements. Vibrational techniques disclosed significant differences in composition among the unhydrated cements, which significantly affected the bioactivity as well as pH, and hydration products of the cements. After one day in DPBS, all the cements were covered by a more or less homogeneous layer of B-type carbonated apatite. The experimental cement maintained a high bioactivity, only slightly lower than the other cements and appears a valid alternative to commercial cements, in view of its adequate setting time properties. The bioactivity represents an essential property to favour bone healing and makes the calcium-silicate cements the gold standard materials for root-apical endodontic surgery.

Development of the software tool for generation and visualization of the finite element head model with bone conduction sounds

NASA Astrophysics Data System (ADS)

Nikolić, Dalibor; Milošević, Žarko; Saveljić, Igor; Filipović, Nenad

2015-12-01

Vibration of the skull causes a hearing sensation. We call it Bone Conduction (BC) sound. There are several investigations about transmission properties of bone conducted sound. The aim of this study was to develop a software tool for easy generation of the finite element (FE) model of the human head with different materials based on human head anatomy and to calculate sound conduction through the head. Developed software tool generates a model in a few steps. The first step is to do segmentation of CT medical images (DICOM) and to generate a surface mesh files (STL). Each STL file presents a different layer of human head with different material properties (brain, CSF, different layers of the skull bone, skin, etc.). The next steps are to make tetrahedral mesh from obtained STL files, to define FE model boundary conditions and to solve FE equations. This tool uses PAK solver, which is the open source software implemented in SIFEM FP7 project, for calculations of the head vibration. Purpose of this tool is to show impact of the bone conduction sound of the head on the hearing system and to estimate matching of obtained results with experimental measurements.

Atomic Origins of the Self-Healing Function in Cement–Polymer Composites

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

Nguyen, Manh-Thuong; Wang, Zheming; Rod, Kenton A.

Motivated by recent advances in self-healing cement and epoxy polymer composites, we present a combined ab initio molecular dynamics and sum frequency generation (SFG) spectroscopy study of a calcium-silicate-hydrate/polymer interface. On stable, low-defect surfaces, the polymer only weakly adheres through coordination and hydrogen bonding interactions and can be easily mobilized towards defected surfaces. Conversely, on fractured surfaces, the polymer strongly anchors through ionic Ca-O bonds resulting from the deprotonation of polymer hydroxyl groups. In addition, polymer S-S groups are turned away from the cement/polymer interface, allowing for the self-healing function within the polymer. The overall elasticity and healing properties ofmore » these composites stem from a flexible hydrogen bonding network that can readily adapt to surface morphology. The theoretical vibrational signals associated with the proposed cement-polymer interfacial chemistry were confirmed experimentally by SFG spectroscopy.« less

Vibrational Energy in Molecules and Nanoparticles: Applications to Energetic Materials

DTIC Science & Technology

2009-01-30

of vibrational energy in a polyatomic molecule, nitromethane . Work on water and amino acids partially supported by AFOSR are developmental in nature...have characterized the surface vibrations of HMX explosive and their interaction with polymer binders. We have introduced a major improvement in SFG...Vibrational energy in nitromethane and benzene E. Time resolved spectroscopy of chemistry in flash-heated nanoenergetic materials F. Complete

Shallow structure of the InSight 2018 landing site in Elysium Planitia, Mars, from ambient vibration Rayleigh wave ellipticity: A modeling study

NASA Astrophysics Data System (ADS)

Knapmeyer-Endrun, B.; Golombek, M.; Ohrnberger, M. M.

2016-12-01

The SEIS (Seismic Experiment for Interior Structure) instrument onboard NASA's InSight mission, scheduled to land in November 2018, will be the first seismometer directly deployed on the surface of Mars. From studies on both the Earth and the Moon, it is well known that site amplification in low-velocity sediments, e.g. regolith, on top of more competent rocks has a strong influence on seismic signals, but can also be used to constrain the subsurface structure. Based on orbital data, lab measurements and terrestrial analogues, we construct a model of the shallow sub-surface at the landing site in western Elysium Planitia and simulate the ambient vibration wavefield. We show how Rayleigh wave ellipticity can be extracted from these data and inverted for shallow structure. Using reasonable variations in regolith properties, we do not expect any influence of site resonances on teleseismic quakes recorded by InSight, but recordings of local events will likely be affected. We find that higher mode ellipticity information might be extracted from the data, significantly reducing uncertainties in the inversion. Though the data are most sensitive to properties of the upper-most layer and show a strong trade-off between layer depth and velocity, it is possible to estimate the velocity and thickness of the sub-regolith layer and distinguish between different models by using reasonable constraints on regolith properties. Model parameters are best constrained if either higher mode data can be used or additional constraints on regolith properties, e.g. from analysis of hammer strokes of the HP3 heat flow probe or orbital mapping of regolith thickness from the onset diameter of rocky ejecta craters, are available. In addition, Rayleigh wave ellipticity can differentiate between models with a constant regolith velocity and models with increasing velocity with depth. We also discuss the influence of lander and leveling system mechanical noise on the identification of site resonances.

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

Using a simple model Hamiltonian, the three correction terms for Born-Oppenheimer (BO) breakdown, the adiabatic diagonal correction (DC), the first-derivative momentum non-adiabatic correction (FD), and the second-derivative kinetic-energy non-adiabatic correction (SD), are shown to all contribute to thermodynamic and spectroscopic properties as well as to thermal non-diabatic chemical reaction rates. While DC often accounts for >80% of thermodynamic and spectroscopic property changes, the commonly used practice of including only the FD correction in kinetics calculations is rarely found to be adequate. For electron-transfer reactions not in the inverted region, the common physical picture that diabatic processes occur because of surface hopping at the transition state is proven inadequate as the DC acts first to block access, increasing the transition state energy by (ℏω)(2)λ/16J(2) (where λ is the reorganization energy, J the electronic coupling and ω the vibration frequency). However, the rate constant in the weakly-coupled Golden-Rule limit is identified as being only inversely proportional to this change rather than exponentially damped, owing to the effects of tunneling and surface hopping. Such weakly-coupled long-range electron-transfer processes should therefore not be described as "non-adiabatic" processes as they are easily described by Born-Huang ground-state adiabatic surfaces made by adding the DC to the BO surfaces; instead, they should be called just "non-Born-Oppenheimer" processes. The model system studied consists of two diabatic harmonic potential-energy surfaces coupled linearly through a single vibration, the "two-site Holstein model". Analytical expressions are derived for the BO breakdown terms, and the model is solved over a large parameter space focusing on both the lowest-energy spectroscopic transitions and the quantum dynamics of coherent-state wavepackets. BO breakdown is investigated pertinent to: ammonia inversion, aromaticity in benzene, the Creutz-Taube ion, the bacterial photosynthetic reaction centre, BNB, the molecular conductor Alq3, and inverted-region charge recombination in a ferrocene-porphyrin-fullerene triad photosynthetic model compound. Throughout, the fundamental nature of BO breakdown is linked to the properties of the cusp catastrophe: the cusp diameter is shown to determine the magnitudes of all couplings, numerical basis-set and trajectory-integration requirements, and to determine the transmission coefficient κ used to understand deviations from transition-state theory.

A novel simplified model for torsional vibration analysis of a series-parallel hybrid electric vehicle

NASA Astrophysics Data System (ADS)

Tang, Xiaolin; Yang, Wei; Hu, Xiaosong; Zhang, Dejiu

2017-02-01

In this study, based on our previous work, a novel simplified torsional vibration dynamic model is established to study the torsional vibration characteristics of a compound planetary hybrid propulsion system. The main frequencies of the hybrid driveline are determined. In contrast to vibration characteristics of the previous 16-degree of freedom model, the simplified model can be used to accurately describe the low-frequency vibration property of this hybrid powertrain. This study provides a basis for further vibration control of the hybrid powertrain during the process of engine start/stop.

Process to restore obliterated serial numbers on metal surfaces

NASA Technical Reports Server (NTRS)

Young, S. G.; Parker, B.; Chisum, W. J.

1974-01-01

Metal smeared into grooves of serial numbers by grinding or filing can be cleaned out by process called cavitation. Ultrasonic vibrator generates very high frequency vibrations in water which create millions of microscopic bubbles. Cavitation bubbles impact metal surface at thousands of pounds per square inch pressure. Metal particles filling grooves are broken away.

Characterizing liquid redistribution in a biphasic vibrating vocal fold using finite element analysis.

PubMed

Kvit, Anton A; Devine, Erin E; Jiang, Jack J; Vamos, Andrew C; Tao, Chao

2015-05-01

Vocal fold tissue is biphasic and consists of a solid extracellular matrix skeleton swelled with interstitial fluid. Interactions between the liquid and solid impact the material properties and stress response of the tissue. The objective of this study was to model the movement of liquid during vocal fold vibration and to estimate the volume of liquid accumulation and stress experienced by the tissue near the anterior-posterior midline, where benign lesions are observed to form. A three-dimensional biphasic finite element model of a single vocal fold was built to solve for the liquid velocity, pore pressure, and von Mises stress during and just after vibration using the commercial finite element software COMSOL Multiphysics (Version 4.3a, 2013, Structural Mechanics and Subsurface Flow Modules). Vibration was induced by applying direct load pressures to the subglottal and intraglottal surfaces. Pressure ranges, frequency, and material parameters were chosen based on those reported in the literature. Postprocessing included liquid velocity, pore pressure, and von Mises stress calculations as well as the frequency-stress and amplitude-stress relationships. Resulting time-averaged velocity vectors during vibration indicated liquid movement toward the midline of the fold, as well as upward movement in the inferior-superior direction. Pore pressure and von Misses stresses were higher in this region just after vibration. A linear relationship was found between the amplitude and pore pressure, whereas a nonlinear relationship was found between the frequency and pore pressure. Although this study had certain computational simplifications, it is the first biphasic finite element model to use a realistic geometry and demonstrate the ability to characterize liquid movement due to vibration. Results indicate that there is a significant amount of liquid that accumulates at the midline; however, the role of this accumulation still requires investigation. Further investigation of these mechanical factors may lend insight into the mechanism of benign lesion formation. Copyright © 2015 The Voice Foundation. Published by Elsevier Inc. All rights reserved.

Characterizing liquid redistribution in a biphasic vibrating vocal fold using finite element analysis

PubMed Central

Kvit, Anton A.; Devine, Erin E.; Vamos, Andrew C.; Tao, Chao; Jiang, Jack J.

2015-01-01

OBJECTIVE Vocal fold tissue is biphasic and consists of a solid extracellular matric skeleton swelled with interstitial fluid. Interactions between the liquid and solid impact the material properties and stress response of the tissue. The objective of this study was to model the movement of liquid during vocal fold vibration and estimate the volume of liquid accumulation and stress experienced by the tissue near the anterior-posterior midline, where benign lesions are observed to form. METHODS A three-dimensional biphasic finite element model of a single vocal fold was built to solve for the liquid velocity, pore pressure, and von Mises stress during and just after vibration using the commercial finite element software COMSOL Multiphysics (Version 4.3a, 2013, Structural Mechanics and Subsurface Flow Modules). Vibration was induced by applying direct-load pressures to the subglottal and intraglottal surfaces. Pressure ranges, frequency and material parameters were chosen based on those reported in the literature. Post-processing included liquid velocity, pore pressure and von Mises stress calculations, as well as the frequency-stress and amplitude-stress relationships. RESULTS Resulting time-averaged velocity vectors during vibration indicated liquid movement towards the midline of the fold, as upwards movement in the inferior-superior direction. Pore pressure and von Misses stresses were higher in this region just following vibration. A linear relationship was found between the amplitude and pore pressure, while a nonlinear relationship was found between the frequency and pore pressure. CONCLUSIONS While this study had certain computational simplifications, it is the first biphasic finite element model to employ a realistic geometry and demonstrated the ability to characterize liquid movement due to vibration. Results indicate that there is a significant amount of liquid that accumulates at the midline, however the role of this accumulation still requires investigation. Further investigation of these mechanical factors may lend insight into the mechanism of benign lesion formation. PMID:25619469

Investigating buried polymer interfaces using sum frequency generation vibrational spectroscopy

PubMed Central

Chen, Zhan

2010-01-01

This paper reviews recent progress in the studies of buried polymer interfaces using sum frequency generation (SFG) vibrational spectroscopy. Both buried solid/liquid and solid/solid interfaces involving polymeric materials are discussed. SFG studies of polymer/water interfaces show that different polymers exhibit varied surface restructuring behavior in water, indicating the importance of probing polymer/water interfaces in situ. SFG has also been applied to the investigation of interfaces between polymers and other liquids. It has been found that molecular interactions at such polymer/liquid interfaces dictate interfacial polymer structures. The molecular structures of silane molecules, which are widely used as adhesion promoters, have been investigated using SFG at buried polymer/silane and polymer/polymer interfaces, providing molecular-level understanding of polymer adhesion promotion. The molecular structures of polymer/solid interfaces have been examined using SFG with several different experimental geometries. These results have provided molecular-level information about polymer friction, adhesion, interfacial chemical reactions, interfacial electronic properties, and the structure of layer-by-layer deposited polymers. Such research has demonstrated that SFG is a powerful tool to probe buried interfaces involving polymeric materials, which are difficult to study by conventional surface sensitive analytical techniques. PMID:21113334

Soap film vibration: origin of the dissipation.

PubMed

Acharige, Sébastien Kosgodagan; Elias, Florence; Derec, Caroline

2014-11-07

We investigate the complex dispersion relationship of a transverse antisymmetric wave on a horizontal soap film. Experimentally, the complex wave number k at a fixed forcing frequency is determined by measuring the vibrating amplitude of the soap film: the wavelength (linked to the real part of k) is determined by the spatial variation of the amplitude; the decay length (linked to the imaginary part of k) is determined by analyzing the resonance curves of the vibrating wave as a function of frequency. Theoretically, we compute the complex dispersion relationship taking into account the physical properties of the bulk liquid and gas phase, and of the gas-liquid interfaces. The comparison between the computation (developed to the leading order under our experimental conditions) and the experimental results confirms that the phase velocity is fixed by the interplay between surface tension, and liquid and air inertia, as reported in previous studies. Moreover, we show that the attenuation of the transverse antisymmetric wave originates from the viscous dissipation in the gas phase surrounding the liquid film. This result is an important step in understanding the propagation of an acoustic wave in liquid foam, using a bottom-up approach.

Properties of NiZnO Thin Films with Different Amounts of Al Doping

NASA Astrophysics Data System (ADS)

Kayani, Zohra N.; Fatima, Gulnaz; Zulfiqar, Bareera; Riaz, Saira; Naseem, Shahzad

2017-10-01

Transparent Al-doped NiZnO thin films have been fabricated by sol-gel dip coating and investigated using scanning electron microscopy, x-ray diffraction analysis, ultraviolet-visible-near infrared (UV-Vis-NIR) spectrophotometry, vibrating-sample magnetometry, and Fourier-transform infrared spectroscopy. The Al-doped NiZnO films consisted of ZnO hexagonal and α-Al2O3 rhombohedral phases as the Al incorporation was gradually increased from 1 at.% up to 3 at.%. A decrease in the optical bandgap from 3.90 eV to 3.09 eV was observed for films grown with Al content of 1 at.% to 2.5 at.%, but at 3 at.% Al, the bandgap increased to 3.87 eV. Optical transmittance of 96% was achieved for these transparent oxide films. Study of their magnetic properties revealed that increasing Al percentage resulted in enhanced ferromagnetism. The saturated magnetization increased with increasing Al percentage. The ferromagnetic properties of Al-doped NiZnO are mediated by electrons. The surface of the deposited thin films consisted of nanowires, nanorods, porous surface, and grains.

A comparative study on vibrational, conformational and electronic structure of 2-chloro-4-methyl-3-nitropyridine and 2-chloro-6-methylpyridine

NASA Astrophysics Data System (ADS)

Arjunan, V.; Saravanan, I.; Marchewka, Mariusz K.; Mohan, S.

Experimental FTIR and FT-Raman spectroscopic analysis of 2-chloro-4-methyl-3-nitropyridine (2C4M3NP) and 2-chloro-6-methylpyridine (2C6MP) have been performed. A detailed quantum chemical calculations have been carried out using B3LYP and B3PW91 methods with 6-311++G** and cc-pVTZ basis sets. Conformation analysis was carried for 2C4M3NP and 2C6MP. The temperature dependence of thermodynamic properties has been analysed. The atomic charges, electronic exchange interaction and charge delocalisation of the molecule have been performed by natural bond orbital (NBO) analysis. Molecular electrostatic surface potential (MESP), total electron density distribution and frontier molecular orbitals (FMOs) are constructed at B3LYP/6-311++G** level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). The electronic properties, HOMO and LUMO energies were measured by time-dependent TD-DFT approach.

Supramolecular organization of pi-conjugated molecules monitored by single-walled carbon nanotubes

NASA Astrophysics Data System (ADS)

Alvarez, Laurent; Almadori, Yann; Belhboub, Anouar; Le Parc, Rozenn; Aznar, Raymond; Dieudonné-George, Philippe; Rahmani, Abdelali; Hermet, Patrick; Fossard, Frédéric; Loiseau, Annick; Jousselme, Bruno; Campidelli, Stéphane; Saito, Takeshi; Wang, Guillaume; Bantignies, Jean-Louis

2016-03-01

Photoactive pi-conjugated molecules (quaterthiophene and phthalocyanine) are either encapsulated into the hollow core of single-walled carbon nanotubes or noncovalently stacked at their outer surface in order to elaborate hybrid nanosystems with new physical properties, providing practical routes to fit different requirements for potential applications. We are interested in the relationship between the structure and the optoelectronic properties. The structural properties are investigated mainly by x-ray diffraction and/or transmission electron microscopy and Raman spectroscopy. We show that the supramolecular organizations of confined quaterthiophenes depend on the nanocontainer size, whereas phthalocyanine encapsulation leads to the formation of a one-dimensional phase for which the angle between the molecule ring and the nanotube axis is close to 32 deg. Confined phthalocyanine molecules display Raman spectra hardly altered with respect to the bulk phase, suggesting a rather weak interaction with the tubes. In contrast, the vibrational properties of the molecules stacked at the outer surface of tubes display important modifications. We assume a significant curvature of the phthalocyanine induced by the interaction with the tube walls and a change of the central atom position within the molecular ring, in good agreement with our density functional theory calculations.

Vibration properties of and power harvested by a system of electromagnetic vibration energy harvesters that have electrical dynamics

NASA Astrophysics Data System (ADS)

Cooley, Christopher G.

2017-09-01

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

Static and Dynamic Characteristics of a Long-Span Cable-Stayed Bridge with CFRP Cables

PubMed Central

Xie, Xu; Li, Xiaozhang; Shen, Yonggang

2014-01-01

In this study, the scope of CFRP cables in cable-stayed bridges is studied by establishing a numerical model of a 1400-m span of the same. The mechanical properties and characteristics of CFRP stay cables and of a cable-stayed bridge with CFRP cables are here subjected to comprehensive analysis. The anomalies in the damping properties of free vibration, nonlinear parametric vibration and wind fluctuating vibration between steel cables and CFRP cables are determined. The structural stiffness, wind resistance and traffic vibration of the cable-stayed bridge with CFRP cables are also analyzed. It was found that the static performances of a cable-stayed bridge with CFRP cables and steel cables are basically the same. The natural frequencies of CFRP cables do not coincide with the major natural frequencies of the cable-stayed bridge, so the likelihood of CFRP cable-bridge coupling vibration is minuscule. For CFRP cables, the response amplitudes of both parametric vibration and wind fluctuating vibration are smaller than those of steel cables. It can be concluded from the research that the use of CFRP cables does not change the dynamic characteristics of the vehicle-bridge coupling vibration. Therefore, they can be used in long-span cable-stayed bridges with an excellent mechanical performance. PMID:28788710

Static and Dynamic Characteristics of a Long-Span Cable-Stayed Bridge with CFRP Cables.

PubMed

Xie, Xu; Li, Xiaozhang; Shen, Yonggang

2014-06-23

In this study, the scope of CFRP cables in cable-stayed bridges is studied by establishing a numerical model of a 1400-m span of the same. The mechanical properties and characteristics of CFRP stay cables and of a cable-stayed bridge with CFRP cables are here subjected to comprehensive analysis. The anomalies in the damping properties of free vibration, nonlinear parametric vibration and wind fluctuating vibration between steel cables and CFRP cables are determined. The structural stiffness, wind resistance and traffic vibration of the cable-stayed bridge with CFRP cables are also analyzed. It was found that the static performances of a cable-stayed bridge with CFRP cables and steel cables are basically the same. The natural frequencies of CFRP cables do not coincide with the major natural frequencies of the cable-stayed bridge, so the likelihood of CFRP cable-bridge coupling vibration is minuscule. For CFRP cables, the response amplitudes of both parametric vibration and wind fluctuating vibration are smaller than those of steel cables. It can be concluded from the research that the use of CFRP cables does not change the dynamic characteristics of the vehicle-bridge coupling vibration. Therefore, they can be used in long-span cable-stayed bridges with an excellent mechanical performance.

Identification of Optimum Magnetic Behavior of NanoCrystalline CmFeAl Type Heusler Alloy Powders Using Response Surface Methodology

NASA Astrophysics Data System (ADS)

Srivastava, Y.; Srivastava, S.; Boriwal, L.

2016-09-01

Mechanical alloying is a novelistic solid state process that has received considerable attention due to many advantages over other conventional processes. In the present work, Co2FeAl healer alloy powder, prepared successfully from premix basic powders of Cobalt (Co), Iron (Fe) and Aluminum (Al) in stoichiometric of 60Co-26Fe-14Al (weight %) by novelistic mechano-chemical route. Magnetic properties of mechanically alloyed powders were characterized by vibrating sample magnetometer (VSM). 2 factor 5 level design matrix was applied to experiment process. Experimental results were used for response surface methodology. Interaction between the input process parameters and the response has been established with the help of regression analysis. Further analysis of variance technique was applied to check the adequacy of developed model and significance of process parameters. Test case study was performed with those parameters, which was not selected for main experimentation but range was same. Response surface methodology, the process parameters must be optimized to obtain improved magnetic properties. Further optimum process parameters were identified using numerical and graphical optimization techniques.

Effect of Surface Hydration on Antifouling Properties of Mixed Charged Polymers.

PubMed

Leng, Chuan; Huang, Hao; Zhang, Kexin; Hung, Hsiang-Chieh; Xu, Yao; Li, Yaoxin; Jiang, Shaoyi; Chen, Zhan

2018-05-07

Interfacial water structure on a polymer surface in water (or surface hydration) is related to the antifouling activity of the polymer. Zwitterionic polymer materials exhibit excellent antifouling activity due to their strong surface hydration. It was proposed to replace zwitterionic polymers using mixed charged polymers because it is much easier to prepare mixed charged polymer samples with much lower costs. In this study, using sum frequency generation (SFG) vibrational spectroscopy, we investigated interfacial water structures on mixed charged polymer surfaces in water, and how such structures change while exposing to salt solutions and protein solutions. The 1:1 mixed charged polymer exhibits excellent antifouling property while other mixed charged polymers with different ratios of the positive/negative charges do not. It was found that on the 1:1 mixed charged polymer surface, SFG water signal is dominated by the contribution of the strongly hydrogen bonded water molecules, indicating strong hydration of the polymer surface. The responses of the 1:1 mixed charged polymer surface to salt solutions are similar to those of zwitterionic polymers. Interestingly, exposure to high concentrations of salt solutions leads to stronger hydration of the 1:1 mixed charged polymer surface after replacing the salt solution with water. Protein molecules do not substantially perturb the interfacial water structure on the 1:1 mixed charged polymer surface and do not adsorb to the surface, showing that this mixed charged polymer is an excellent antifouling material.

High-throughput density-functional perturbation theory phonons for inorganic materials

NASA Astrophysics Data System (ADS)

Petretto, Guido; Dwaraknath, Shyam; P. C. Miranda, Henrique; Winston, Donald; Giantomassi, Matteo; van Setten, Michiel J.; Gonze, Xavier; Persson, Kristin A.; Hautier, Geoffroy; Rignanese, Gian-Marco

2018-05-01

The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.

Design optimization of a viscoelastic dynamic vibration absorber using a modified fixed-points theory.

PubMed

Wong, W O; Fan, R P; Cheng, F

2018-02-01

A viscoelastic dynamic vibration absorber (VDVA) is proposed for suppressing infrasonic vibrations of heavy structures because the traditional dynamic vibration absorber equipped with a viscous damper is not effective in suppressing low frequency vibrations. The proposed VDVA has an elastic spring and a viscoelastic damper with frequency dependent modulus and damping properties. The standard fixed-points theory cannot be applied to derive the optimum design parameters of the VDVA because both its stiffness and damping are frequency dependent. A modified fixed-points theory is therefore proposed to solve this problem. H ∞ design optimization of the proposed VDVA have been derived for the minimization of resonant vibration amplitude of a single degree-of-freedom system excited by harmonic forces or due to ground motions. The stiffness and damping of the proposed VDVA can be decoupled such that both of these two properties of the absorber can be tuned independently to their optimal values by following a specified procedure. The proposed VDVA with optimized design is tested numerically using two real commercial viscoelastic damping materials. It is found that the proposed viscoelastic absorber can provide much stronger vibration reduction effect than the conventional VDVA without the elastic spring.

Full-dimensional quantum calculations of vibrational levels of NH 4 + and isotopomers on an accurate ab initio potential energy surface

DOE PAGES

Hua -Gen Yu; Han, Huixian; Guo, Hua

2016-03-29

Vibrational energy levels of the ammonium cation (NH 4 +) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH 4 + and ND 4 + exhibit a polyad structure, characterized by a collective quantum number P = 2(v 1 + v 3) + v 2 + v 4. As a result, the low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data ismore » better than 1 cm –1.« less

Direct observation of terahertz surface modes in nanometer-sized liquid water pools.

PubMed

Boyd, J E; Briskman, A; Colvin, V L; Mittleman, D M

2001-10-01

The far-infrared absorption spectrum of nanometer-sized water pools at the core of AOT micelles exhibits a pronounced resonance which is absent in bulk water. The amplitude and spectral position of this resonance are sensitive to the size of the confined water core. This resonance results from size-dependent modifications in the vibrational density of states, and thus has far-reaching implications for chemical processes which involve water sequestered within small cavities. These data represent the first study of the terahertz dielectric properties of confined liquids.

New Polymorph Form of Dexamethasone Acetate.

PubMed

Silva, Ronaldo Pedro da; Ambrósio, Mateus Felipe Schuchter; Piovesan, Luciana Almeida; Freitas, Maria Clara Ramalho; Aguiar, Daniel Lima Marques de; Horta, Bruno Araújo Cautiero; Epprecht, Eugenio Kahn; San Gil, Rosane Aguiar da Silva; Visentin, Lorenzo do Canto

2018-02-01

A new monohydrated polymorph of dexamethasone acetate was crystallized and its crystal structure characterized. The different analytical techniques used for describing its structural and vibrational properties were: single crystal and polycrystal X-ray diffraction, solid state nuclear magnetic resonance, infrared spectroscopy. A Hirshfeld surface analysis was carried out through self-arrangement cemented by H-bonds observed in this new polymorph. This new polymorph form appeared because of self-arrangement via classical hydrogen bonds around the water molecule. Copyright © 2018 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Whole-body vibration training induces hypertrophy of the human patellar tendon.

PubMed

Rieder, F; Wiesinger, H-P; Kösters, A; Müller, E; Seynnes, O R

2016-08-01

Animal studies suggest that regular exposure to whole-body vibration (WBV) induces an anabolic response in bone and tendon. However, the effects of this type of intervention on human tendon properties and its influence on the muscle-tendon unit function have never been investigated. The aim of this study was to investigate the effect of WBV training on the patellar tendon mechanical, material and morphological properties, the quadriceps muscle architecture and the knee extension torque-angle relationship. Fifty-five subjects were randomized into either a vibration, an active control, or an inactive control group. The active control subjects performed isometric squats on a vibration platform without vibration. Muscle and tendon properties were measured using ultrasonography and dynamometry. Vibration training induced an increase in proximal (6.3%) and mean (3.8%) tendon cross-sectional area, without any appreciable change in tendon stiffness and modulus or in muscle architectural parameters. Isometric torque at a knee angle of 90° increased in active controls (6.7%) only and the torque-angle relation remained globally unchanged in all groups. The present protocol did not appreciably alter knee extension torque production or the musculo-tendinous parameters underpinning this function. Nonetheless, this study shows for the first time that WBV elicits tendon hypertrophy in humans. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

PubMed Central

Milani, Alberto; Tommasini, Matteo; Russo, Valeria; Li Bassi, Andrea; Lucotti, Andrea; Cataldo, Franco

2015-01-01

Summary Graphene, nanotubes and other carbon nanostructures have shown potential as candidates for advanced technological applications due to the different coordination of carbon atoms and to the possibility of π-conjugation. In this context, atomic-scale wires comprised of sp-hybridized carbon atoms represent ideal 1D systems to potentially downscale devices to the atomic level. Carbon-atom wires (CAWs) can be arranged in two possible structures: a sequence of double bonds (cumulenes), resulting in a 1D metal, or an alternating sequence of single–triple bonds (polyynes), expected to show semiconducting properties. The electronic and optical properties of CAWs can be finely tuned by controlling the wire length (i.e., the number of carbon atoms) and the type of termination (e.g., atom, molecular group or nanostructure). Although linear, sp-hybridized carbon systems are still considered elusive and unstable materials, a number of nanostructures consisting of sp-carbon wires have been produced and characterized to date. In this short review, we present the main CAW synthesis techniques and stabilization strategies and we discuss the current status of the understanding of their structural, electronic and vibrational properties with particular attention to how these properties are related to one another. We focus on the use of vibrational spectroscopy to provide information on the structural and electronic properties of the system (e.g., determination of wire length). Moreover, by employing Raman spectroscopy and surface enhanced Raman scattering in combination with the support of first principles calculations, we show that a detailed understanding of the charge transfer between CAWs and metal nanoparticles may open the possibility to tune the electronic structure from alternating to equalized bonds. PMID:25821689

Study on structures and properties of ammonia clusters (NH3)n (n=1-5) and liquid ammonia in terms of ab initio method and atom-bond electronegativity equalization method ammonia-8P fluctuating charge potential model.

PubMed

Yu, Ling; Yang, Zhong-Zhi

2010-05-07

Structures, binding energies, and vibrational frequencies of (NH(3))(n) (n=2-5) isomers and dynamical properties of liquid ammonia have been explored using a transferable intermolecular potential eight point model including fluctuating charges and flexible body based on a combination of the atom-bond electronegativity equalization and molecular (ABEEM) mechanics (ABEEM ammonia-8P) in this paper. The important feature of this model is to divide the charge sites of one ammonia molecule into eight points region containing four atoms, three sigma bonds, and a lone pair, and allows the charges in system to fluctuate responding to the ambient environment. Due to the explicit descriptions of charges and special treatment of hydrogen bonds, the results of equilibrium geometries, dipole moments, cluster interaction energies, vibrational frequencies for the gas phase of small ammonia clusters, and radial distribution function for liquid ammonia calculated with the ABEEM ammonia-8P potential model are in good agreement with those measured by available experiments and those obtained from high level ab initio calculations. The properties of ammonia dimer are studied in detail involving the structure and one-dimensional, two-dimensional potential energy surface. As for interaction energies, the root mean square deviation is 0.27 kcal/mol, and the linear correlation coefficient reaches 0.994.

Effect of cation-anion interactions on the structural and vibrational properties of 1-buthyl-3-methyl imidazolium nitrate ionic liquid

NASA Astrophysics Data System (ADS)

Kausteklis, Jonas; Aleksa, Valdemaras; Iramain, Maximiliano A.; Brandán, Silvia Antonia

2018-07-01

The cation-anion interactions present in the 1-butyl-3-methylimidazolium nitrate ionic liquid [BMIm][NO3] were studied by using density functional theory (DFT) calculations and the experimental FT-Raman spectrum in liquid phase and its available FT-IR spectrum. For the three most stable conformers found in the potential energy surface and their 1-butyl-3-methylimidazolium [BMIm] cation, the atomic charges, molecular electrostatic potentials, stabilization energies, bond orders and topological properties were computed by using NBO and AIM calculations and the hybrid B3LYP level of theory with the 6-31G* and 6-311++G** basis sets. The force fields, force constants and complete vibrational assignments were also reported for those species by using their internal coordinates and the scaled quantum mechanical force field (SQMFF) approach. The dimeric species of [BMIm][NO3] were also considered because their presence could probably explain the most intense bands observed at 1344 and 1042 cm-1 in both experimental FT-IR and FT-Raman spectra, respectively. The geometrical parameters suggest monodentate cation-anion coordination while the studies by charges, NBO and AIM calculations support bidentate coordinations between those two species. Additionally several quantum chemical descriptors were also calculated in order to interpret various molecular properties such as electronic structure, reactivity of those species and predict their gas phase behaviours.

Effect of Attitudinal, Situational and Demographic Factors on Annoyance Due to Environmental Vibration and Noise from Construction of a Light Rapid Transit System.

PubMed

Wong-McSweeney, Daniel; Woodcock, James; Waddington, David; Peris, Eulalia; Koziel, Zbigniew; Moorhouse, Andy; Redel-Macías, María Dolores

2016-12-14

The aim of this paper is to determine what non-exposure factors influence the relationship between vibration and noise exposure from the construction of a Light Rapid Transit (LRT) system and the annoyance of nearby residents. Noise and vibration from construction sites are known to annoy residents, with annoyance increasing as a function of the magnitude of the vibration and noise. There is not a strong correlation between exposure and levels of annoyance suggesting that factors not directly related to the exposure may have an influence. A range of attitudinal, situational and demographic factors are investigated with the aim of understanding the wide variation in annoyance for a given vibration exposure. A face-to-face survey of residents ( n = 350) near three sites of LRT construction was conducted, and responses were compared to semi-empirical estimates of the internal vibration within the buildings. It was found that annoyance responses due to vibration were strongly influenced by two attitudinal variables, concern about property damage and sensitivity to vibration. Age, ownership of the property and the visibility of the construction site were also important factors. Gender, time at home and expectation of future levels of vibration had much less influence. Due to the measurement methods used, it was not possible to separate out the effects of noise and vibration on annoyance; as such, this paper focusses on annoyance due to vibration exposure. This work concludes that for the most cost-effective reduction of the impact of construction vibration and noise on the annoyance felt by a community, policies should consider attitudinal factors.

Effect of Attitudinal, Situational and Demographic Factors on Annoyance Due to Environmental Vibration and Noise from Construction of a Light Rapid Transit System

PubMed Central

Wong-McSweeney, Daniel; Woodcock, James; Waddington, David; Peris, Eulalia; Koziel, Zbigniew; Moorhouse, Andy; Redel-Macías, María Dolores

2016-01-01

The aim of this paper is to determine what non-exposure factors influence the relationship between vibration and noise exposure from the construction of a Light Rapid Transit (LRT) system and the annoyance of nearby residents. Noise and vibration from construction sites are known to annoy residents, with annoyance increasing as a function of the magnitude of the vibration and noise. There is not a strong correlation between exposure and levels of annoyance suggesting that factors not directly related to the exposure may have an influence. A range of attitudinal, situational and demographic factors are investigated with the aim of understanding the wide variation in annoyance for a given vibration exposure. A face-to-face survey of residents (n = 350) near three sites of LRT construction was conducted, and responses were compared to semi-empirical estimates of the internal vibration within the buildings. It was found that annoyance responses due to vibration were strongly influenced by two attitudinal variables, concern about property damage and sensitivity to vibration. Age, ownership of the property and the visibility of the construction site were also important factors. Gender, time at home and expectation of future levels of vibration had much less influence. Due to the measurement methods used, it was not possible to separate out the effects of noise and vibration on annoyance; as such, this paper focusses on annoyance due to vibration exposure. This work concludes that for the most cost-effective reduction of the impact of construction vibration and noise on the annoyance felt by a community, policies should consider attitudinal factors. PMID:27983662

Surface vibrational relaxation of N2 studied by infrared titration with time resolved Quantum Cascade Laser diagnostics

NASA Astrophysics Data System (ADS)

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

2012-10-01

Relaxation of vibrationally excited nitrogen molecules on reactor walls is the most efficient N2(v) loss mechanism in laboratory plasmas at pressures up to few tens of mbars. In the present study a new method for determination of the de-excitation probability γN2 of vibrationally excited N2 on different surfaces has been developed. A short dc discharge pulse was applied to a mixture containing 0.05-1% of CO2, N2O or CO in N2 at 1.3 mbar. Due to a very efficient vibrational coupling between N2(v) and CO2 (N2O, CO), the vibrational excitation of these titrating molecules is an image of the vibrational excitation of N2. In the afterglow, the vibrational relaxation was monitored in-situ using quantum cascade laser absorption spectroscopy. The measurements were performed in a single discharge pulse without signal accumulation. Experimental results were interpreted in terms of a numerical model of non-equilibrium vibrational kinetics. The value of γN2 was determined from the best agreement between the measured and calculated relaxation times. Using new technique the relaxation probability of N2(v) was measured for SiO2, TiO2, Al2O3, Pyrex and anodized aluminum.

Validation of finite element and boundary element methods for predicting structural vibration and radiated noise

NASA Technical Reports Server (NTRS)

Seybert, A. F.; Wu, X. F.; Oswald, Fred B.

1992-01-01

Analytical and experimental validation of methods to predict structural vibration and radiated noise are presented. A rectangular box excited by a mechanical shaker was used as a vibrating structure. Combined finite element method (FEM) and boundary element method (BEM) models of the apparatus were used to predict the noise radiated from the box. The FEM was used to predict the vibration, and the surface vibration was used as input to the BEM to predict the sound intensity and sound power. Vibration predicted by the FEM model was validated by experimental modal analysis. Noise predicted by the BEM was validated by sound intensity measurements. Three types of results are presented for the total radiated sound power: (1) sound power predicted by the BEM modeling using vibration data measured on the surface of the box; (2) sound power predicted by the FEM/BEM model; and (3) sound power measured by a sound intensity scan. The sound power predicted from the BEM model using measured vibration data yields an excellent prediction of radiated noise. The sound power predicted by the combined FEM/BEM model also gives a good prediction of radiated noise except for a shift of the natural frequencies that are due to limitations in the FEM model.

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.

Vibrational contribution to molecular polarizabilities and hyperpolarizabilities

NASA Astrophysics Data System (ADS)

Pandey, P. K. K.; Santry, D. P.

1980-09-01

The vibrational averaging theory of Kern and Matcha is extended, at the harmonic level of approximation, to the case where the molecular property under investigation can itself lead indirectly to a perturbation of the vibrational levels of the molecule. It is found that contributions arising from this perturbation can be significant, especially for molecular hyperpolarizabilities.

The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2-N2 collisions.

PubMed

Kurnosov, Alexander; Cacciatore, Mario; Laganà, Antonio; Pirani, Fernando; Bartolomei, Massimiliano; Garcia, Ernesto

2014-04-05

The rate coefficients for N2-N2 collision-induced vibrational energy exchange (important for the enhancement of several modern innovative technologies) have been computed over a wide range of temperature. Potential energy surfaces based on different formulations of the intramolecular and intermolecular components of the interaction have been used to compute quasiclassically and semiclassically some vibrational to vibrational energy transfer rate coefficients. Related outcomes have been rationalized in terms of state-to-state probabilities and cross sections for quasi-resonant transitions and deexcitations from the first excited vibrational level (for which experimental information are available). On this ground, it has been possible to spot critical differences on the vibrational energy exchange mechanisms supported by the different surfaces (mainly by their intermolecular components) in the low collision energy regime, though still effective for temperatures as high as 10,000 K. It was found, in particular, that the most recently proposed intermolecular potential becomes the most effective in promoting vibrational energy exchange near threshold temperatures and has a behavior opposite to the previously proposed one when varying the coupling of vibration with the other degrees of freedom. Copyright © 2014 Wiley Periodicals, Inc.

Effects of tibialis anterior vibration on postural control when exposed to support surface translations.

PubMed

Temple, David R; Lee, Beom-Chan; Layne, Charles S

2016-03-01

The sensory re-weighting theory suggests unreliable inputs may be down-weighted to favor more reliable sensory information and thus maintain proper postural control. This study investigated the effects of tibialis anterior (TA) vibration on center of pressure (COP) motion in healthy individuals exposed to support surface translations to further explore the concept of sensory re-weighting. Twenty healthy young adults stood with eyes closed and arms across their chest while exposed to randomized blocks of five trials. Each trial lasted 8 s, with TA vibration either on or off. After 2 s, a sudden backward or forward translation occurred. Anterior-posterior (A/P) COP data were evaluated during the preparatory (first 2 s), perturbation (next 3 s), and recovery (last 3 s) phases to assess the effect of vibration on perturbation response features. The knowledge of an impending perturbation resulted in reduced anterior COP motion with TA vibration in the preparatory phase relative to the magnitude of anterior motion typically observed during TA vibration. During the perturbation phase, vibration did not influence COP motion. However, during the recovery phase vibration induced greater anterior COP motion than during trials without vibration. The fact that TA vibration produced differing effects on COP motion depending upon the phase of the perturbation response may suggest that the immediate context during which postural control is being regulated affects A/P COP responses to TA vibration. This indicates that proprioceptive information is likely continuously re-weighted according to the context in order to maintain effective postural control.

Design and Optimization of Ultrasonic Vibration Mechanism using PZT for Precision Laser Machining

NASA Astrophysics Data System (ADS)

Kim, Woo-Jin; Lu, Fei; Cho, Sung-Hak; Park, Jong-Kweon; Lee, Moon G.

As the aged population grows around the world, many medical instruments and devices have been developed recently. Among the devices, a drug delivery stent is a medical device which requires precision machining. Conventional drug delivery stent has problems of residual polymer and decoating because the drug is coated on the surface of stent with the polymer. If the drug is impregnated in the micro sized holes on the surface, the problems can be overcome because there is no need to use the polymer anymore. Micro sized holes are generally fabricated by laser machining; however, the fabricated holes do not have a high aspect ratio or a good surface finish. To overcome these problems, we propose a vibration-assisted machining mechanism with PZT (Piezoelectric Transducers) for the fabrication of micro sized holes. If the mechanism vibrates the eyepiece of the laser machining head, the laser spot on the workpiece will vibrate vertically because objective lens in the eyepiece shakes by the mechanism's vibration. According to the former researches, the vibrating frequency over 20 kHz and amplitude over 500 nm are preferable. The vibration mechanism has cylindrical guide, hollowed PZT and supports. In the cylinder, the eyepiece is mounted. The cylindrical guide has upper and low plates and side wall. The shape of plates and side wall are designed to have high resonating frequency and large amplitude of motion. The PZT is also selected to have high actuating force and high speed of motion. The support has symmetrical and rigid configuration. The mechanism secures linear motion of the eyepiece. This research includes sensitivity analysis and design of ultrasonic vibration mechanism. As a result of design, the requirements of high frequency and large amplitude are achieved.

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…

Electronic damping of anharmonic adsorbate vibrations at metallic surfaces

NASA Astrophysics Data System (ADS)

Tremblay, Jean Christophe; Monturet, Serge; Saalfrank, Peter

2010-03-01

The nonadiabatic coupling of an adsorbate close to a metallic surface leads to electronic damping of adsorbate vibrations and line broadening in vibrational spectroscopy. Here, a perturbative treatment of the electronic contribution to the lifetime broadening serves as a building block for a new approach, in which anharmonic vibrational transition rates are calculated from a position-dependent coupling function. Different models for the coupling function will be tested, all related to embedding theory. The first two are models based on a scattering approach with (i) a jellium-type and (ii) a density functional theory based embedding density, respectively. In a third variant a further refined model is used for the embedding density, and a semiempirical approach is taken in which a scaling factor is chosen to match harmonic, single-site, first-principles transition rates, obtained from periodic density functional theory. For the example of hydrogen atoms on (adsorption) and below (subsurface absorption) a Pd(111) surface, lifetimes of and transition rates between vibrational levels are computed. The transition rates emerging from different models serve as input for the selective subsurface adsorption of hydrogen in palladium starting from an adsorption site, by using sequences of infrared laser pulses in a laser distillation scheme.

Analysis of the Effects of Surface Pitting and Wear on the Vibrations of a Gear Transmission System

NASA Technical Reports Server (NTRS)

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

1994-01-01

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

Autonomous target recognition using remotely sensed surface vibration measurements

NASA Astrophysics Data System (ADS)

Geurts, James; Ruck, Dennis W.; Rogers, Steven K.; Oxley, Mark E.; Barr, Dallas N.

1993-09-01

The remotely measured surface vibration signatures of tactical military ground vehicles are investigated for use in target classification and identification friend or foe (IFF) systems. The use of remote surface vibration sensing by a laser radar reduces the effects of partial occlusion, concealment, and camouflage experienced by automatic target recognition systems using traditional imagery in a tactical battlefield environment. Linear Predictive Coding (LPC) efficiently represents the vibration signatures and nearest neighbor classifiers exploit the LPC feature set using a variety of distortion metrics. Nearest neighbor classifiers achieve an 88 percent classification rate in an eight class problem, representing a classification performance increase of thirty percent from previous efforts. A novel confidence figure of merit is implemented to attain a 100 percent classification rate with less than 60 percent rejection. The high classification rates are achieved on a target set which would pose significant problems to traditional image-based recognition systems. The targets are presented to the sensor in a variety of aspects and engine speeds at a range of 1 kilometer. The classification rates achieved demonstrate the benefits of using remote vibration measurement in a ground IFF system. The signature modeling and classification system can also be used to identify rotary and fixed-wing targets.

Functionalization of polydimethylsiloxane membranes to be used in the production of voice prostheses

NASA Astrophysics Data System (ADS)

Ferreira, Paula; Carvalho, Álvaro; Ruivo Correia, Tiago; Paiva Antunes, Bernardo; Joaquim Correia, Ilídio; Alves, Patrícia

2013-10-01

The voice is produced by the vibration of vocal cords which are located in the larynx. Therefore, one of the major consequences for patients subjected to laryngectomy is losing their voice. In these cases, a synthetic one-way valve set (voice prosthesis) can be implanted in order to allow restoration of speech. Most voice prostheses are produced with silicone-based materials such as polydimethylsiloxane (PDMS). This material has excellent properties, such as optical transparency, chemical and biological inertness, non-toxicity, permeability to gases and excellent mechanical resistance that are fundamental for its application in the biomedical field. However, PDMS is very hydrophobic and this property causes protein adsorption which is followed by microbial adhesion and biofilm formation. To overcome these problems, surface modification of materials has been proposed in this study. A commercial silicone elastomer, SylgardTM 184 was used to prepare membranes whose surface was modified by grafting 2-hydroxyethylmethacrylate and methacrylic acid by low-pressure plasma treatment. The hydrophilicity, hydrophobic recovery and surface energy of the produced materials were determined. Furthermore, the cytotoxicity and antibacterial activity of the materials were also assessed. The results obtained revealed that the PDMS surface modification performed did not affect the material's biocompatibility, but decreased their hydrophobic character and bacterial adhesion and growth on its surface.

Ferritin nanocontainers that self-direct in synthetic polymer systems

NASA Astrophysics Data System (ADS)

Sengonul, Merih C.

Currently, there are many approaches to introduce functionality into synthetic polymers. Among these, for example, are copolymerization, grafting, and blending methods. However, modifications made by such methods also change the thermodynamics and rheological properties of the polymer system of interest, and each new modification often requires a costly reoptimization of polymer processing. Such a reoptimalization would not be necessary if new functionality could be introduced via a container whose external surface is chemically and physically tuned to interact with the parent polymer. The contents of the container could then be changed without changing other important properties of the parent polymer. In this context this thesis project explores an innovative nanocontainer platform which can be introduced into phase-separating homopolymer blends. Ferritin is a naturally existing nanocontainer that can be used synthetically to package and selectively transport functional moieties to a particular phase that is either in the bulk or on the surface of a homopolymer blend system. The principal focus of this work centers on modifying the surface of wild ferritin to: (1) render modified ferritin soluble in a non-aqueous solvent; and (2) impart it with self-directing properties when exposed to a homopolymer blend surface or incorporated into the bulk of a homopolymer blend. Wild ferritin is water soluble, and this research project successfully modified wild ferritin by grafting either amine-functional poly(ethylene glycol) (PEG) or short-chain alkanes to carbodiimide activated carboxylate groups on ferritin's surface. Such modified ferritin is soluble in dichloromethane (DCM). Modification was confirmed by ion-exchange chromatography, zeta-potential measurements, and electrospray mass spectroscopy. FT-IR was used to quantify the extent of PEGylation of the reaction products through area ratios of the -C-O-C asymmetric stretching vibration of the grafted PEG chains to the carbonyl stretching vibration (amide I band) of the protein. The dimensionless grafting density after PEGylation was found to be 0.13 with 120 average grafted PEG chains per ferritin nanocontainer. Modified ferritin was used for bulk modification of a phase-separated polymer blend of poly(desaminotyrosyl tyrosine dodecyl ester carbonate) [PDTD] and PEG. TEM micrographs showed remarkable selectivity of PEGylated ferritin to PEG domains, while alkylated ferritin self-directs to the PDTD matrix. We explain this strong selectivity by the favourable interaction energies between the grafted and free matrix chains. In addition, both modified and wild ferritin were used for surface modification of the phase-separated homopolymer blend of PDTD and poly(ε-caprolactone) (PCL). At physiological pH wild ferritin selectively adsorbed onto the PDTD phase, while alkylated ferritin showed a striking selectivity to PCL phase. We attribute this behavior to the increase in protein's pI point above physiological pH after modification, which changes the electrostatic interactions between the ferritin and the polymer surface. Collectively, these results demonstrate the versatile use of ferritin as a model nanocontainer for the selective modification of surface and bulk properties of polymers.

Enhancement of magnetostrictive properties of Galfenol thin films

NASA Astrophysics Data System (ADS)

Nivedita, Lalitha Raveendran; Manivel, Palanisamy; Pandian, Ramanathaswamy; Murugesan, S.; Morley, Nicola Ann; Asokan, K.; Rajendra Kumar, Ramasamy Thangavelu

2018-04-01

The present study investigates the role of substrate temperatures on the structural, morphological, magnetic and magnetostrictive properties of DC sputtered FeGa thin films grown on Si substrates. These films were deposited at various substrate temperatures between 50 and 350 °C. The structural characterization of the films revealed columnar growth and the transformation of surface morphology from prismatic to spherical at high substrate temperatures. Both L12 and B2 phases of FeGa existed in the films, with the L12 phase dominating. The in-plane and out-of-plane vibration sample magnetometry measurements showed the evolution of magnetic anisotropy in these films. It was revealed from the magnetostriction measurements that the films deposited at 250 °C exhibited the maximum value of 59 ppm.

Stability enhancement and electronic tunability of two-dimensional SbIV compounds via surface functionalization

NASA Astrophysics Data System (ADS)

Zhou, Wenhan; Guo, Shiying; Liu, Xuhai; Cai, Bo; Song, Xiufeng; Zhu, Zhen; Zhang, Shengli

2018-01-01

We propose a family of hydrogenated- and halogenated-SbIV (SbIVX-2) materials that simultaneously have two-dimensional (2D) structures, high stability and appealing electronic properties. Based on first-principles total-energy and vibrational-spectra calculations, SbIVX-2 monolayers are found both thermally and dynamically stable. Varying IV and X elements can rationally tune the electronic properties of SbIVX-2 monolayers, effectively modulating the band gap from 0 to 3.42 eV. Regarding such superior stability and broad band-gap range, SbIVX-2 monolayers are expected to be synthesized in experiments and taken as promising candidates for low-dimensional electronic and optoelectronic devices, such as blue-to-ultraviolet light-emitting diodes (LED) and photodetectors.

Surface sum-frequency vibrational spectroscopy of nonpolar media

DOE PAGES

Sun, Shumei; Tian, Chuanshan; Shen, Y. Ron

2015-04-27

Sum-frequency generation spectroscopy is surface specific only if the bulk contribution to the signal is negligible. Negligible bulk contribution is, however, not necessarily true, even for media with inversion symmetry. The inevitable challenge is to find the surface spectrum in the presence of bulk contribution, part of which has been believed to be inseparable from the surface contribution. Here, we show that, for nonpolar media, it is possible to separately deduce surface and bulk spectra from combined phase-sensitive sum-frequency vibrational spectroscopic measurements in reflection and transmission. Finally, the study of benzene interfaces is presented as an example.

A New Approach to Identify Optimal Properties of Shunting Elements for Maximum Damping of Structural Vibration Using Piezoelectric Patches

NASA Technical Reports Server (NTRS)

Park, Junhong; Palumbo, Daniel L.

2004-01-01

The use of shunted piezoelectric patches in reducing vibration and sound radiation of structures has several advantages over passive viscoelastic elements, e.g., lower weight with increased controllability. The performance of the piezoelectric patches depends on the shunting electronics that are designed to dissipate vibration energy through a resistive element. In past efforts most of the proposed tuning methods were based on modal properties of the structure. In these cases, the tuning applies only to one mode of interest and maximum tuning is limited to invariant points when based on den Hartog's invariant points concept. In this study, a design method based on the wave propagation approach is proposed. Optimal tuning is investigated depending on the dynamic and geometric properties that include effects from boundary conditions and position of the shunted piezoelectric patch relative to the structure. Active filters are proposed as shunting electronics to implement the tuning criteria. The developed tuning methods resulted in superior capabilities in minimizing structural vibration and noise radiation compared to other tuning methods. The tuned circuits are relatively insensitive to changes in modal properties and boundary conditions, and can applied to frequency ranges in which multiple modes have effects.

Microgravity Boiling Enhancement Using Vibration-Based Fluidic Technologies

NASA Astrophysics Data System (ADS)

Smith, Marc K.; Glezer, Ari; Heffington, Samuel N.

2002-11-01

Thermal management is an important subsystem in many devices and technologies used in a microgravity environment. The increased power requirements of new Space technologies and missions mean that the capacity and efficiency of thermal management systems must be improved. The current work addresses this need through the investigation and development of a direct liquid immersion heat transfer cell for microgravity applications. The device is based on boiling heat transfer enhanced by two fluidic technologies developed at Georgia Tech. The first of these fluidic technologies, called vibration-induced bubble ejection, is shown in Fig. 1. Here, an air bubble in water is held against a vibrating diaphragm by buoyancy. The vibrations at 440 Hz induce violent oscillations of the air/water interface that can result in small bubbles being ejected from the larger air bubble (Fig. 1a) and, simultaneously, the collapse of the air/water interface against the solid surface (Fig. 1b). Both effects would be useful during a heat transfer process. Bubble ejection would force vapor bubbles back into the cooler liquid so that they can condense. Interfacial collapse would tend to keep the hot surface wet thereby increasing liquid evaporation and heat transfer to the bulk liquid. Figure 2 shows the effect of vibrating the solid surface at 7.6 kHz. Here, small-scale capillary waves appear on the surface of the bubble near the attachment point on the solid surface (the grainy region). The vibration produces a net force on the bubble that pushes it away from the solid surface. As a result, the bubble detaches from the solid and is propelled into the bulk liquid. This force works against buoyancy and so it would be even more effective in a microgravity environment. The benefit of the force in a boiling process would be to push vapor bubbles off the solid surface, thus helping to keep the solid surface wet and increasing the heat transfer. The second fluidic technology to be employed in this work is a synthetic jet, shown schematically in Fig. 3. The jet is produced using a small, sealed cavity with a sharp-edged orifice on one side and a vibrating diaphragm on the opposite side. The jet is formed when fluid is alternately sucked into and then expelled from the cavity by the motion of the diaphragm. This alternating motion means that there is no net mass addition to the system. Thus, there is no need for input piping or complex fluidic packaging.

Study on boring hardened materials dryly by ultrasonic vibration cutter

NASA Astrophysics Data System (ADS)

Zhang, Jiangzhong; Zhang, Heng; Zhang, Yue

2011-05-01

It has been one of the difficulties that high-precision hole on hardened materials is machined. The supersonic vibration boring acoustic system in the lathe in which supersonic wave energy is applied on tool is introduced to create pulse power on the cutting process. The separation vibration cutting is achieved by the pulse force. The comparative tests on boring accuracy and surface quality are carried. The quality of surface machined by this method is compared to that by grinding. This cutting is the green cutting. The boring process system is stability. Under the condition that the cutting speed is less than or equal to 1/3 the tool vibration speed, the cutting force is pulse force and the Cutting energy is of high concentration in time, space and direction. The pulse energy effects on the cutting unit in less than one ten-thousandth second. Traditional cutting of irregular movement elastic compression are eliminated. The cutting force is greatly reduced. The cutting temperature is at room temperature. The tool life is greatly increased. Shape precision and surface quality is greatly improved. The regulations of the ultrasonic vibration boring dry cutting of hardened material are also summarized. The test results show that the ultrasonic vibration cutting tool boring is of very superior cutting mechanism and is a high-precision deep-hole machining of hardened materials, efficient cutting methods.

Worm Grunting, Fiddling, and Charming—Humans Unknowingly Mimic a Predator to Harvest Bait

PubMed Central

Catania, Kenneth C.

2008-01-01

Background For generations many families in and around Florida's Apalachicola National Forest have supported themselves by collecting the large endemic earthworms (Diplocardia mississippiensis). This is accomplished by vibrating a wooden stake driven into the soil, a practice called “worm grunting”. In response to the vibrations, worms emerge to the surface where thousands can be gathered in a few hours. Why do these earthworms suddenly exit their burrows in response to vibrations, exposing themselves to predation? Principal Findings Here it is shown that a population of eastern American moles (Scalopus aquaticus) inhabits the area where worms are collected and that earthworms have a pronounced escape response from moles consisting of rapidly exiting their burrows to flee across the soil surface. Recordings of vibrations generated by bait collectors and moles suggest that “worm grunters” unknowingly mimic digging moles. An alternative possibility, that worms interpret vibrations as rain and surface to avoid drowning is not supported. Conclusions Previous investigations have revealed that both wood turtles and herring gulls vibrate the ground to elicit earthworm escapes, indicating that a range of predators may exploit the predator-prey relationship between earthworms and moles. In addition to revealing a novel escape response that may be widespread among soil fauna, the results show that humans have played the role of “rare predators” in exploiting the consequences of a sensory arms race. PMID:18852902

Convection and fluidization in oscillatory granular flows: The role of acoustic streaming.

PubMed

Valverde, Jose Manuel

2015-06-01

Convection and fluidization phenomena in vibrated granular beds have attracted a strong interest from the physics community since the last decade of the past century. As early reported by Faraday, the convective flow of large inertia particles in vibrated beds exhibits enigmatic features such as frictional weakening and the unexpected influence of the interstitial gas. At sufficiently intense vibration intensities surface patterns appear bearing a stunning resemblance with the surface ripples (Faraday waves) observed for low-viscosity liquids, which suggests that the granular bed transits into a liquid-like fluidization regime despite the large inertia of the particles. In his 1831 seminal paper, Faraday described also the development of circulation air currents in the vicinity of vibrating plates. This phenomenon (acoustic streaming) is well known in acoustics and hydrodynamics and occurs whenever energy is dissipated by viscous losses at any oscillating boundary. The main argument of the present paper is that acoustic streaming might develop on the surface of the large inertia particles in the vibrated granular bed. As a consequence, the drag force on the particles subjected to an oscillatory viscous flow is notably enhanced. Thus, acoustic streaming could play an important role in enhancing convection and fluidization of vibrated granular beds, which has been overlooked in previous studies. The same mechanism might be relevant to geological events such as fluidization of landslides and soil liquefaction by earthquakes and sound waves.

Optimal placement of trailing-edge flaps for helicopter vibration reduction using response surface methods

NASA Astrophysics Data System (ADS)

Viswamurthy, S. R.; Ganguli, Ranjan

2007-03-01

This study aims to determine optimal locations of dual trailing-edge flaps to achieve minimum hub vibration levels in a helicopter, while incurring low penalty in terms of required trailing-edge flap control power. An aeroelastic analysis based on finite elements in space and time is used in conjunction with an optimal control algorithm to determine the flap time history for vibration minimization. The reduced hub vibration levels and required flap control power (due to flap motion) are the two objectives considered in this study and the flap locations along the blade are the design variables. It is found that second order polynomial response surfaces based on the central composite design of the theory of design of experiments describe both objectives adequately. Numerical studies for a four-bladed hingeless rotor show that both objectives are more sensitive to outboard flap location compared to the inboard flap location by an order of magnitude. Optimization results show a disjoint Pareto surface between the two objectives. Two interesting design points are obtained. The first design gives 77 percent vibration reduction from baseline conditions (no flap motion) with a 7 percent increase in flap power compared to the initial design. The second design yields 70 percent reduction in hub vibration with a 27 percent reduction in flap power from the initial design.

Electrons, Photons, and Force: Quantitative Single-Molecule Measurements from Physics to Biology

PubMed Central

2011-01-01

Single-molecule measurement techniques have illuminated unprecedented details of chemical behavior, including observations of the motion of a single molecule on a surface, and even the vibration of a single bond within a molecule. Such measurements are critical to our understanding of entities ranging from single atoms to the most complex protein assemblies. We provide an overview of the strikingly diverse classes of measurements that can be used to quantify single-molecule properties, including those of single macromolecules and single molecular assemblies, and discuss the quantitative insights they provide. Examples are drawn from across the single-molecule literature, ranging from ultrahigh vacuum scanning tunneling microscopy studies of adsorbate diffusion on surfaces to fluorescence studies of protein conformational changes in solution. PMID:21338175

Understanding nuclear motions in molecules: Derivation of Eckart frame ro-vibrational Hamiltonian operators via a gateway Hamiltonian operator

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

Szalay, Viktor, E-mail: szalay.viktor@wigner.mta.hu

A new ro-vibrational Hamiltonian operator, named gateway Hamiltonian operator, with exact kinetic energy term, T-hat, is presented. It is in the Eckart frame and it is of the same form as Watson’s normal coordinate Hamiltonian. However, the vibrational coordinates employed are not normal coordinates. The new Hamiltonian is shown to provide easy access to Eckart frame ro-vibrational Hamiltonians with exact T-hat given in terms of any desired set of vibrational coordinates. A general expression of the Eckart frame ro-vibrational Hamiltonian operator is given and some of its properties are discussed.

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.

Amplification of an Autodyne Signal in a Bistable Vertical-Cavity Surface-Emitting Laser with the Use of a Vibrational Resonance

NASA Astrophysics Data System (ADS)

Chizhevsky, V. N.

2018-01-01

For the first time, it is demonstrated experimentally that a vibrational resonance in a polarization-bistable vertical-cavity surface-emitting laser can be used to increase the laser response in autodyne detection of microvibrations from reflecting surfaces. In this case, more than 25-fold signal amplification is achieved. The influence of the asymmetry of the bistable potential on the microvibration-detection efficiency is studied.

Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule

NASA Astrophysics Data System (ADS)

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

2017-05-01

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

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.

Sensing of fluid viscoelasticity from piezoelectric actuation of cantilever flexural vibration

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

Park, Jeongwon; Jeong, Seongbin; Kim, Seung Joon

2015-01-15

An experimental method is proposed to measure the rheological properties of fluids. The effects of fluids on the vibration actuated by piezoelectric patches were analyzed and used in measuring viscoelastic properties. Fluid-structure interactions induced changes in the beam vibration properties and frequency-dependent variations of the complex wavenumber of the beam structure were used in monitoring these changes. To account for the effects of fluid-structure interaction, fluids were modelled as a simple viscoelastic support at one end of the beam. The measured properties were the fluid’s dynamic shear modulus and loss tangent. Using the proposed method, the rheological properties of variousmore » non-Newtonian fluids were measured. The frequency range for which reliable viscoelasticity results could be obtained was 10–400 Hz. Viscosity standard fluids were tested to verify the accuracy of the proposed method, and the results agreed well with the manufacturer’s reported values. The simple proposed laboratory setup for measurements was flexible so that the frequency ranges of data acquisition were adjustable by changing the beam’s mechanical properties.« less

Fluid-structure interaction of turbulent boundary layer over a compliant surface

NASA Astrophysics Data System (ADS)

Anantharamu, Sreevatsa; Mahesh, Krishnan

2016-11-01

Turbulent flows induce unsteady loads on surfaces in contact with them, which affect material stresses, surface vibrations and far-field acoustics. We are developing a numerical methodology to study the coupled interaction of a turbulent boundary layer with the underlying surface. The surface is modeled as a linear elastic solid, while the fluid follows the spatially filtered incompressible Navier-Stokes equations. An incompressible Large Eddy Simulation finite volume flow approach based on the algorithm of Mahesh et al. is used in the fluid domain. The discrete kinetic energy conserving property of the method ensures robustness at high Reynolds number. The linear elastic model in the solid domain is integrated in space using finite element method and in time using the Newmark time integration method. The fluid and solid domain solvers are coupled using both weak and strong coupling methods. Details of the algorithm, validation, and relevant results will be presented. This work is supported by NSWCCD, ONR.

Sweeping shunted electro-magnetic tuneable vibration absorber: Design and implementation

NASA Astrophysics Data System (ADS)

Turco, E.; Gardonio, P.

2017-10-01

This paper presents a study on the design and implementation of a time-varying shunted electro-magnetic Tuneable Vibration Absorber for broad-band vibration control of thin structures. A time-varying RL-shunt is used to harmonically vary the stiffness and damping properties of the Tuneable Vibration Absorber so that its mechanical fundamental natural frequency is continuously swept in a given broad frequency band whereas its mechanical damping is continuously adapted to maximize the vibration absorption from the hosting structure where it is mounted. The paper first recalls the tuning and positioning criteria for the case where a classical Tuneable Vibration Absorber is installed on a thin walled cylindrical structure to reduce the response of a resonating flexural mode. It then discusses the design of the time-varying shunt circuit to produce the desired stiffness and damping variations in the electro-magnetic Tuneable Vibration Absorber. Finally, it presents a numerical study on the flexural vibration and interior sound control effects produced when an array of these shunted electro-magnetic Tuneable Vibration Absorbers are mounted on a thin walled cylinder subject to a rain-on-the-roof stochastic excitation. The study shows that the array of proposed systems effectively controls the cylinder flexural response and interior noise over a broad frequency band without need of tuning and thus system identification of the structure. Therefore, the systems can be successfully used also on structures whose physical properties vary in time because of temperature changes or tensioning effects for example.

Unveiling Surface Redox Charge Storage of Interacting Two-Dimensional Hetero-Nanosheets in Hierarchical Architectures

DOE PAGES

Mahmood, Qasim; Bak, Seong-Min; Kim, Min G.; ...

2015-03-03

Two-dimensional (2D) heteronanosheets are currently the focus of intense study due to the unique properties that emerge from the interplay between two low-dimensional nanomaterials with different properties. However, the properties and new phenomena based on the two 2D heteronanosheets interacting in a 3D hierarchical architecture have yet to be explored. Here, we unveil the surface redox charge storage mechanism of surface-exposed WS2 nanosheets assembled in a 3D hierarchical heterostructure using in situ synchrotron X-ray absorption and Raman spectroscopic methods. The surface dominating redox charge storage of WS2 is manifested in a highly reversible and ultrafast capacitive fashion due to themore » interaction of heteronanosheets and the 3D connectivity of the hierarchical structure. In contrast, compositionally identical 2D WS2 structures fail to provide a fast and high capacitance with different modes of lattice vibration. The distinctive surface capacitive behavior of 3D hierarchically structured heteronanosheets is associated with rapid proton accommodation into the in-plane W–S lattice (with the softening of the E2g bands), the reversible redox transition of the surface-exposed intralayers residing in the electrochemically active 1T phase of WS2 (with the reversible change in the interatomic distance and peak intensity of W–W bonds), and the change in the oxidation state during the proton insertion/deinsertion process. This proposed mechanism agrees with the dramatic improvement in the capacitive performance of the two heteronanosheets coupled in the hierarchical structure.« less

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.

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

Vibratory noise to the fingertip enhances balance improvement associated with light touch.

PubMed

Magalhães, Fernando Henrique; Kohn, André Fabio

2011-03-01

Light touch of a fingertip on an external stable surface greatly improves the postural stability of standing subjects. The hypothesis of the present work was that a vibrating surface could increase the effectiveness of fingertip signaling to the central nervous system (e.g., by a stochastic resonance mechanism) and hence improve postural stability beyond that achieved by light touch. Subjects stood quietly over a force plate while touching with their right index fingertip a surface that could be either quiescent or randomly vibrated at two low-level noise intensities. The vibratory noise of the contact surface caused a significant decrease in postural sway, as assessed by center of pressure measures in both time and frequency domains. Complementary experiments were designed to test whether postural control improvements were associated with a stochastic resonance mechanism or whether attentional mechanisms could be contributing. A full curve relating body sway parameters and different levels of vibratory noise resulted in a U-like function, suggesting that the improvement in sway relied on a stochastic resonance mechanism. Additionally, no decrease in postural sway was observed when the vibrating contact surface was attached to the subject's body, suggesting that no attentional mechanisms were involved. These results indicate that sensory cues obtained from the fingertip need not necessarily be associated with static contact surfaces to cause improvement in postural stability. A low-level noisy vibration applied to the contact surface could lead to a better performance of the postural control system.

Fabrication of near-net shape graphite/magnesium composites for large mirrors

NASA Astrophysics Data System (ADS)

Wendt, Robert; Misra, Mohan

1990-10-01

Successful development of space-based surveillance and laser systems will require large precision mirrors which are dimensionally stable under thermal, static, and dynamic (i.e., structural vibrations and retargeting) loading conditions. Among the advanced composites under consideration for large space mirrors, graphite fiber reinforced magnesium (Gr/Mg) is an ideal candidate material that can be tailored to obtain an optimum combination of properties, including a high modulus of elasticity, zero coefficient of thermal expansion, low density, and high thermal conductivity. In addition, an innovative technique, combining conventional filament winding and vacuum casting has been developed to produce near-net shape Gr/Mg composites. This approach can significantly reduce the cost of fabricating large mirrors by decreasing required machining. However, since Gr/Mg cannot be polished to a reflective surface, plating is required. This paper will review research at Martin Marietta Astronautics Group on Gr/Mg mirror blank fabrication and measured mechanical and thermal properties. Also, copper plating and polishing methods, and optical surface characteristics will be presented.

Substituent influence on the structural, vibrational and electronic properties of 2,5-dihydrothiophene-1,1-dioxide by experimental and DFT methods.

PubMed

Arjunan, V; Thirunarayanan, S; Durga Devi, G; Mohan, S

2015-11-05

Spectroscopic and theoretical quantum chemical studies of 2,5-dihydrothiophene-1,1-dioxide and 3-methyl-2,5-dihydrothiophene-1,1-dioxide have been carried out by FTIR and FT-Raman spectral techniques along with B3LYP methods. The geometry of the compounds have been optimised by B3LYP method with 6-311++G(∗∗) and cc-pVTZ basis sets. The geometrical parameters obtained at B3LYP levels have been compared with the experimental values. Molecular electrostatic potential surface, total electron density distribution and frontier molecular orbital are constructed at B3LYP/cc-pVTZ level to understand the electronic properties. The charge density distribution and sites of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces. Natural bond orbital analysis of the molecules are carried out and the occupancies and the atomic hybrid contributions are calculated. Copyright © 2015 Elsevier B.V. All rights reserved.

The evolution of microstructures, corrosion resistance and mechanical properties of AZ80 joints using ultrasonic vibration assisted welding process

NASA Astrophysics Data System (ADS)

Li, Hui; Zhang, Jiansheng

2017-12-01

The evolution of microstructures, corrosion resistance and mechanical properties of AZ80 joints using an ultrasonic vibration assisted welding process is investigated. The results show that, with ultrasonic vibration treatment, a reliable AZ80 joint without defects is obtained. The coarsening α-Mg grains are refined to about 83.5  ±  3.3 µm and the continuous β-Mg17Al12 phases are broken to granular morphology, owing to the acoustic streaming effect and the cavitation effect evoked by ultrasonic vibration. Both immersion and electrochemical test results indicate that the corrosion resistance of the AZ80 joint welded with ultrasonic vibration is improved, attributed to microstructure evolution. With ultrasonic power of 900 W, the maximum tensile strength of an AZ80 specimen is 261  ±  7.5 MPa and fracture occurs near the heat affected zone of the joint.

Significant characteristics of social response to noise and vibration

NASA Technical Reports Server (NTRS)

Nishinomiya, G.

1979-01-01

Several surveys made since 1971 to investigate annoyance resulting from noise and vibration, from various sources were studied in order to quantify the relation between annoyance response to noise or vibration and properties of the respondent including factors such as noise exposure, etc. Samples collected by the social surveys and physical measurements were analyzed by multi-dimensional analysis.

Continuum elastic theory for dynamics of surfaces and interfaces

NASA Astrophysics Data System (ADS)

Pykhtin, Michael V.

This thesis is divided into three parts, different by problems they deal with, but similar by underlying assumptions (crystals are treated as classical elastic anisotropic media) and methods of solving (vibrational Green's functions). (i) In the first part we compute the density of vibrational modes for a vicinal Ni(977) surface. In the spectrum we find new step induced modes which are compared with recently reported experimental data for Ni(977) surface obtained by inelastic atom scattering. (ii) In the second part we study damping of low-frequency adsorbate vibrations via resonant coupling to the substrate phonons. Our theory provides a general expression for the vibrational damping rate which can be applied to widely varying coverages and arbitrary overlayer structures. The damping rates predicted by our theory for CO on Cu(100) are in excellent quantitative agreement with available experimental data. (iii) In the third part we develop a theory for the density of vibrational modes at the surface of a thin film of one anisotropic solid an on top of the other. We compute the density of modes for a GaN film on a sapphire substrate for a wide range of wavevector and frequency, and obtain dispersion maps which contain waves trapped between the surface of the film and the interface. Two families of the trapped modes were observed: Love waves and generalized Lamb waves. We also study the effect of threading edge dislocations (majority of defects in the GaN film) on the trapped modes. At the experimental dislocation density the effect is negligible.

Methods of performing downhole operations using orbital vibrator energy sources

DOEpatents

Cole, Jack H.; Weinberg, David M.; Wilson, Dennis R.

2004-02-17

Methods of performing down hole operations in a wellbore. A vibrational source is positioned within a tubular member such that an annulus is formed between the vibrational source and an interior surface of the tubular member. A fluid medium, such as high bulk modulus drilling mud, is disposed within the annulus. The vibrational source forms a fluid coupling with the tubular member through the fluid medium to transfer vibrational energy to the tubular member. The vibrational energy may be used, for example, to free a stuck tubular, consolidate a cement slurry and/or detect voids within a cement slurry prior to the curing thereof.

Discovery of Cellulose Surface Layer Conformation by Nonlinear Vibrational Spectroscopy

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

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

2017-03-14

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

Substrate Vibrations as Promoters of Chemical Reactivity on Metal Surfaces.

PubMed

Campbell, Victoria L; Chen, Nan; Guo, Han; Jackson, Bret; Utz, Arthur L

2015-12-17

Studies exploring how vibrational energy (Evib) promotes chemical reactivity most often focus on molecular reagents, leaving the role of substrate atom motion in heterogeneous interfacial chemistry underexplored. This combined theoretical and experimental study of methane dissociation on Ni(111) shows that lattice atom motion modulates the reaction barrier height during each surface atom's vibrational period, which leads to a strong variation in the reaction probability (S0) with surface temperature (Tsurf). State-resolved beam-surface scattering studies at Tsurf = 90 K show a sharp threshold in S0 at translational energy (Etrans) = 42 kJ/mol. When Etrans decreases from 42 kJ/mol to 34 kJ/mol, S0 decreases 1000-fold at Tsurf = 90 K, but only 2-fold at Tsurf = 475 K. Results highlight the mechanism for this effect, provide benchmarks for DFT calculations, and suggest the potential importance of surface atom induced barrier height modulation in heterogeneously catalyzed reactions, particularly on structurally labile nanoscale particles and defect sites.

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.

Structural coloration of metallic surfaces with micro/nano-structures induced by elliptical vibration texturing

NASA Astrophysics Data System (ADS)

Yang, Yang; Pan, Yayue; Guo, Ping

2017-04-01

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

Hydromonochord: Visualizing String Vibration by Water Swirls

ERIC Educational Resources Information Center

Sommer, Wilfried; Meier-Boke, Ralf; Meinzer, Nicholas

2010-01-01

The hydromonochord is a horizontal vibrating string that just makes contact with the surface of a water bath. The motion of the string sets up a pattern of swirls on the surface of the water, thus complementing the usual pattern of nodes and antinodes. The device is based on the traditional monochord. A water basin (Fig. 1) has two slits in the…

Apparatus and method for measuring and imaging traveling waves

DOEpatents

Telschow, Kenneth L.; Deason, Vance A.

2001-01-01

An apparatus is provided for imaging traveling waves in a medium. The apparatus includes a vibration excitation source configured to impart traveling waves within a medium. An emitter is configured to produce two or more wavefronts, at least one wavefront modulated by a vibrating medium. A modulator is configured to modulate another wavefront in synchronization with the vibrating medium. A sensing media is configured to receive in combination the modulated one wavefront and the another wavefront and having a detection resolution within a limited bandwidth. The another wavefront is modulated at a frequency such that a difference frequency between the one wavefront and the another wavefront is within a response range of the sensing media. Such modulation produces an image of the vibrating medium having an output intensity that is substantially linear with small physical variations within the vibrating medium for all vibration frequencies above the sensing media's response bandwidth. A detector is configured to detect an image of traveling waves in the vibrating medium resulting from interference between the modulated one wavefront and the another wavefront when combined in association with the sensing media. The traveling wave can be used to characterize certain material properties of the medium. Furthermore, a method is provided for imaging and characterizing material properties according to the apparatus.

Development of a semi-active dynamic vibration absorber for longitudinal vibration of propulsion shaft system based on magnetorheological elastomer

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

A computational study of systemic hydration in vocal fold collision.

PubMed

Bhattacharya, Pinaki; Siegmund, Thomas

2014-01-01

Mechanical stresses develop within vocal fold (VF) soft tissues due to phonation-associated vibration and collision. These stresses in turn affect the hydration of VF tissue and thus influence voice health. In this paper, high-fidelity numerical computations are described, taking into account fully 3D geometry, realistic tissue and air properties, and high-amplitude vibration and collision. A segregated solver approach is employed, using sophisticated commercial solvers for both the VF tissue and glottal airflow domains. The tissue viscoelastic properties were derived from a biphasic formulation. Two cases were considered, whereby the tissue viscoelastic properties corresponded to two different volume fractions of the fluid phase of the VF tissue. For each case, hydrostatic stresses occurring as a result of vibration and collision were investigated. Assuming the VF tissue to be poroelastic, interstitial fluid movement within VF tissue was estimated from the hydrostatic stress gradient. Computed measures of overall VF dynamics (peak airflow velocity, magnitude of VF deformation, frequency of vibration and contact pressure) were well within the range of experimentally observed values. The VF motion leading to mechanical stresses within the VFs and their effect on the interstitial fluid flux is detailed. It is found that average deformation and vibration of VFs tend to increase the state of hydration of the VF tissue, whereas VF collision works to reduce hydration.

Atomic and polyatomic molecules at metal surfaces studied by synchrotron far-IR RAIRS

NASA Astrophysics Data System (ADS)

Raval, Rasmita; Roberts, Adam J.; Williams, Jamie; Nunney, Timothy S.; Surman, Mark

1997-10-01

Far-IR Reflection Absorption Infrared Spectroscopy (RAIRS) has been used to probe submonolayers of adsorbates created under clean controlled conditions on small area single crystal surfaces, using the newly commissioned Daresbury 13.3 Far-IR synchrotron beamline. Adsorbed formate species on Cu(110) were studied as an example of an adsorbate for which a large structural data-base already exists in the literature from other surface science techniques. Our high resolution Far-IR data has allowed two distinct vCu-O vibrations to be monitored for 0.25 monolayer of formate adsorbed on Cu(110) at 300 K. We rule out a lower symmetry formate complex giving rise to these vibrations and, instead, attribute the two bands to at least two chemically distinct species at the surface, a possibility that has hitherto not been included in the analyses of this system using other techniques. In addition, we also report the first RAIRS spectrum of the vCu-O stretching vibration for adsorbed atomic O on the Cu(110) surface at 300 K. The dissociative adsorption of oxygen, at room temperature, on this surface is known to induce a massive reconstruction of the surface in which `added' rows of Cu-O-Cu strings form on the surface in the [001] direction to give rise to the (1 X 2) missing row structure. The vCu-O vibration frequency is found to be invariant as a function of coverage, suggesting that the chemical nature of the Cu-O-Cu entity remains essentially unaltered during the growth of the reconstructed phase.

Controlling the Charge State and Redox Properties of Supported Polyoxometalates via Soft Landing of Mass Selected Ions

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

Gunaratne, Kalupathirannehelage Don D.; Johnson, Grant E.; Andersen, Amity

2014-12-04

We investigate the controlled deposition of Keggin polyoxometalate (POM) anions, PMo12O403- and PMo12O402-, onto different self-assembled monolayer (SAM) surfaces via soft landing of mass-selected ions. Utilizing in situ infrared reflection absorption spectroscopy (IRRAS), ex situ cyclic voltammetry (CV) and electronic structure calculations, we examine the structure and charge retention of supported multiply-charged POM anions and characterize the redox properties of the modified surfaces. SAMs of alkylthiol (HSAM), perfluorinated alkylthiol (FSAM), and alkylthiol terminated with NH3+ functional groups (NH3+SAM) are chosen as model substrates for soft landing to examine the factors which influence the immobilization and charge retention of multiply chargedmore » anionic molecules. The distribution of charge states of POMs on different SAM surfaces are determined by comparing the IRRAS spectra with vibrational spectra calculated using density functional theory (DFT). In contrast to the results obtained previously for multiply charged cations, soft landed anions are found to retain charge on all three SAM surfaces. This charge retention is attributed to the substantial electron binding energy of the POM anions. Investigation of redox properties by CV reveals that, while surfaces prepared by soft landing exhibit similar features to those prepared by adsorption of POM from solution, the soft landed POM2- has a pronounced shift in oxidation potential compared to POM3- for one of the redox couples. These results demonstrate that ion soft landing is uniquely suited for precisely controlled preparation of substrates with specific electronic and chemical properties that cannot be achieved using conventional deposition techniques.« less

Nanoscale Mechanical Stimulation Method for Quantifying C. elegans Mechanosensory Behavior and Memory.

PubMed

Sugi, Takuma; Okumura, Etsuko; Kiso, Kaori; Igarashi, Ryuji

2016-01-01

Withdrawal escape response of C. elegans to nonlocalized vibration is a useful behavioral paradigm to examine mechanisms underlying mechanosensory behavior and its memory-dependent change. However, there are very few methods for investigating the degree of vibration frequency, amplitude and duration needed to induce behavior and memory. Here, we establish a new system to quantify C. elegans mechanosensory behavior and memory using a piezoelectric sheet speaker. In the system, we can flexibly change the vibration properties at a nanoscale displacement level and quantify behavioral responses under each vibration property. This system is an economic setup and easily replicated in other laboratories. By using the system, we clearly detected withdrawal escape responses and confirmed habituation memory. This system will facilitate the understanding of physiological aspects of C. elegans mechanosensory behavior in the future.

Application of classical simulations for the computation of vibrational properties of free molecules.

PubMed

Tikhonov, Denis S; Sharapa, Dmitry I; Schwabedissen, Jan; Rybkin, Vladimir V

2016-10-12

In this study, we investigate the ability of classical molecular dynamics (MD) and Monte-Carlo (MC) simulations for modeling the intramolecular vibrational motion. These simulations were used to compute thermally-averaged geometrical structures and infrared vibrational intensities for a benchmark set previously studied by gas electron diffraction (GED): CS 2 , benzene, chloromethylthiocyanate, pyrazinamide and 9,12-I 2 -1,2-closo-C 2 B 10 H 10 . The MD sampling of NVT ensembles was performed using chains of Nose-Hoover thermostats (NH) as well as the generalized Langevin equation thermostat (GLE). The performance of the theoretical models based on the classical MD and MC simulations was compared with the experimental data and also with the alternative computational techniques: a conventional approach based on the Taylor expansion of potential energy surface, path-integral MD and MD with quantum-thermal bath (QTB) based on the generalized Langevin equation (GLE). A straightforward application of the classical simulations resulted, as expected, in poor accuracy of the calculated observables due to the complete neglect of quantum effects. However, the introduction of a posteriori quantum corrections significantly improved the situation. The application of these corrections for MD simulations of the systems with large-amplitude motions was demonstrated for chloromethylthiocyanate. The comparison of the theoretical vibrational spectra has revealed that the GLE thermostat used in this work is not applicable for this purpose. On the other hand, the NH chains yielded reasonably good results.

Structural and vibrational spectroscopic studies on charge transfer and ionic hydrogen bonding interactions of melaminium benzoate dihydrate

NASA Astrophysics Data System (ADS)

Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Gunasekaran, S.; Rajakumar, P. R.; Anbalagan, G.

2015-06-01

Single crystals of melaminium benzoate dihydrate (MBDH) have been grown from aqueous solution by the slow solvent evaporation method at room temperature. Crystalline nature of the grown crystal has been confirmed by X-ray powder diffraction studies. The optimized geometry, frequency and intensity of the vibrational bands of MBDH were obtained by the Hartree-Fock and density functional theory using B3LYP/cam-B3LYP with 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with the experimental FT-IR and FT-Raman spectral values. The obtained vibrational wavenumbers and optimized geometric parameters are found to be in good agreement with the experimental data. UV-Visible spectrum was recorded in the region 200-400 nm and the electronic properties, HOMO-LUMO energies and other related electronic parameters are calculated. The isotropic chemical shifts computed by 1H and 13C NMR analysis also show good agreement with experimental observation. Natural bond orbital (NBO) analysis has been performed on MBDH compound to analyze the stability of the molecule arising from hyperconjugative interactions and charge delocalization. Molecular electrostatic potential surface (MEP) has also been performed by DFT/cam-B3LYP method with 6-311++G(d,p) basis set. Differential scanning calorimetric measurements performed on the powder sample indicate the phase transition point approximately at 368 and 358 K for heating and cooling, respectively.

Structural and vibrational spectroscopic studies on charge transfer and ionic hydrogen bonding interactions of melaminium benzoate dihydrate.

PubMed

Kanagathara, N; Marchewka, M K; Drozd, M; Gunasekaran, S; Rajakumar, P R; Anbalagan, G

2015-06-15

Single crystals of melaminium benzoate dihydrate (MBDH) have been grown from aqueous solution by the slow solvent evaporation method at room temperature. Crystalline nature of the grown crystal has been confirmed by X-ray powder diffraction studies. The optimized geometry, frequency and intensity of the vibrational bands of MBDH were obtained by the Hartree-Fock and density functional theory using B3LYP/cam-B3LYP with 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with the experimental FT-IR and FT-Raman spectral values. The obtained vibrational wavenumbers and optimized geometric parameters are found to be in good agreement with the experimental data. UV-Visible spectrum was recorded in the region 200-400 nm and the electronic properties, HOMO-LUMO energies and other related electronic parameters are calculated. The isotropic chemical shifts computed by (1)H and (13)C NMR analysis also show good agreement with experimental observation. Natural bond orbital (NBO) analysis has been performed on MBDH compound to analyze the stability of the molecule arising from hyperconjugative interactions and charge delocalization. Molecular electrostatic potential surface (MEP) has also been performed by DFT/cam-B3LYP method with 6-311++G(d,p) basis set. Differential scanning calorimetric measurements performed on the powder sample indicate the phase transition point approximately at 368 and 358K for heating and cooling, respectively. Copyright © 2015 Elsevier B.V. All rights reserved.

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra.

PubMed

Giacomazzi, Luigi; Umari, P; Pasquarello, Alfredo

2005-08-12

We analyze the principal vibrational spectra of vitreous GeO(2) and derive therefrom structural properties referring to length scales beyond the basic tetrahedral unit. We generate a model structure that yields a neutron structure factor in accord with experiment. The inelastic-neutron, the infrared, and the Raman spectra, calculated within a density-functional approach, also agree with respective experimental spectra. The accord for the Raman spectrum supports a Ge-O-Ge angle distribution centered at 135 degrees. The Raman feature X(2) is found to result from vibrations in three-membered rings, and therefore constitutes a distinctive characteristic of the medium-range structure.

An ab initio global potential-energy surface for NH2(A(2)A') and vibrational spectrum of the Renner-Teller A(2)A'-X(2)A" system.

PubMed

Zhou, Shulan; Li, Zheng; Xie, Daiqian; Lin, Shi Ying; Guo, Hua

2009-05-14

A global potential-energy surface for the first excited electronic state of NH(2)(A(2)A(')) has been constructed by three-dimensional cubic spline interpolation of more than 20,000 ab initio points, which were calculated at the multireference configuration-interaction level with the Davidson correction using the augmented correlation-consistent polarized valence quadruple-zeta basis set. The (J=0) vibrational energy levels for the ground (X(2)A(")) and excited (A(2)A(')) electronic states of NH(2) were calculated on our potential-energy surfaces with the diagonal Renner-Teller terms. The results show a good agreement with the experimental vibrational frequencies of NH(2) and its isotopomers.

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.

Investigation of Noise and Vibration in Tires Through Analytical Modeling, Tests and Simulations

NASA Astrophysics Data System (ADS)

Cao, Rui

Tire noise and vibration is an interesting topic, with more and more people paying attention to this issue. Tire noise can both propagate into the vehicle interior and radiate directly toward the immediate environment. Tire noise is not only related to vehicle passengers' comfort but also affects the residential or working area near highways, especially in high population density regions. The emerging electric vehicles also emphasize tires' role in vehicle Noise Vibration and Harshness (NVH) since power-train noises are significantly reduced. The study in this research focuses on the noise and vibration of tires from the low to high frequency range, typically from 60 kHz to 2 kHz. From the analytical point of view, forced vibration of a fully coupled 2D structural-acoustical model is presented and a 3D structural model is also investigated for various input conditions. Both circumferential and cross-sectional shearing motions in the analytical tire models can be observed. Static tire surface mobilities were also measured to verify the findings from the developed models. On the experimental side, the loading effect on tire noise radiation was studied, where applied loads ranged from 500 lbs to 1300 lbs. Results indicate that sound radiation is usually proportional to the loading, except between 1.1 kHz to 1.7 kHz where the load-noise relation is reversed. In addition, tire noise generated by road surface discontinuities was also studied experimentally. As expected, a broadband increase of the noise spectrum can be observed below 1 kHz compared to the noise on a continuous surface. However, the difference tends to diminish above 1 kHz except in a certain narrow frequency band depending on the particular tire tested. High frequency waves and motions in tire cross-sectional directions were identified as occurring in the frequency range of interest. A two-dimensional cross-sectional analytical tire model was proposed for further investigations, in order to verify the relation among high frequency tire noise properties and the fast propagating waves and cross-sectional motions in tires. Finally, a fully coupled finite element tire-wheel model was developed to simulate the tire deformation under static vertical loading and to explore the influence of various excitation forces. The forces or accelerations, depending on the boundary conditions, at the wheel center can be calculated from the tire model up to 500 Hz. The results can be potentially used as input for vehicle full body simulations, thus accelerating the optimization process of new product development.

Vibration dampener for dampening vibration of a tubular member

DOEpatents

Obermeyer, Franklin D.; Middlebrooks, Willis B.; DeMario, Edmund E.

1994-01-01

Vibration dampener for dampening vibration of a tubular member, such as an instrumentation tube of the type found in nuclear reactor pressure vessels. The instrumentation tube is received in an outer tubular member, such as a guide thimble tube. The vibration dampener comprises an annular sleeve which is attachable to the inside surface of the guide thimble tube and which is sized to surround the instrumentation tube. Dimples are attached to the interior wall of the sleeve for radially supporting the instrumentation tube. The wall of the sleeve has a flexible spring member, which is formed from the wall, disposed opposite the dimples for biasing the instrumentation tube into abutment with the dimples. Flow-induced vibration of the instrumentation tube will cause it to move out of contact with the dimples and further engage the spring member, which will flex a predetermined amount and exert a reactive force against the instrumentation tube to restrain its movement. The amount by which the spring member will flex is less than the unrestrained amplitude of vibration of the instrumentation tube. The reactive force exerted against the instrumentation tube will be sufficient to return it to its original axial position within the thimble tube. In this manner, vibration of the instrumentation tube is dampened so that in-core physics measurements are accurate and so that the instrumentation tube will not wear against the inside surface of the guide thimble tube.

The influence of the carbonate species on LiNi0.8Co0.15Al0.05O2 surfaces for all-solid-state lithium ion battery performance

NASA Astrophysics Data System (ADS)

Visbal, Heidy; Fujiki, Satoshi; Aihara, Yuichi; Watanabe, Taku; Park, Youngsin; Doo, Seokgwang

2014-12-01

The influence of selected carbonate species on LiNi0.8Co0.15Al0.05O2 (NCA) surface for all-solid-state lithium-ion battery (ASSB) with a sulfide based solid electrolyte was studied for its electrochemical properties, structural stabilities, and surface characteristics. The rated discharge performance improved with the reduction of the carbonate concentration on the NCA surface due to the decrease of the interface resistance. The species and coordination of the adsorbed carbonates on the NCA surface were analyzed by diffuse reflectance Fourier transformed infrared (DRIFT) spectroscopy. The coordination of the adsorbed carbonate anion was determined based on the degree of splitting of the ν3(CO) stretching vibrations. It is found that the surface carbonate species exists in an unidentate coordination on the surface. They react with the sulfide electrolyte to form an irreversible passivation layer. This layer obstructs the charge transfer process at the cathode/electrolyte interface, and results in the rise of the interface resistance and drop of the rated discharge capability.

Damage detection in sandwich composite materials using laser vibrometry in conjunction with nonlinear system identification

NASA Astrophysics Data System (ADS)

Underwood, Sara; Koester, David; Adams, Douglas E.

2009-03-01

Fiberglass sandwich panels are tested to study a vibration-based method for locating damage in composite materials. This method does not rely on a direct comparison of the natural frequencies, mode shapes, or residues in the forced vibration response data. Specifically, a nonlinear system identification based method for damage detection is sought that reduces the sensitivity of damage detection results to changes in vibration measurements due to variations in boundary conditions, environmental conditions, and material properties of the panel. Damage mechanisms considered include a disbond between the core and face sheet and a crack within the core. A panel is excited by a skewed piezoelectric actuator over a broad frequency range while a three-dimensional scanning laser vibrometer measures the surface velocity of the panel along three orthogonal axes. The forced frequency response data measured using the scanning laser vibrometer at multiple excitation amplitudes is processed to identify areas of the panel that exhibit significant nonlinear response characteristics. It is demonstrated that these localized nonlinearities in the panel coincide with the damaged areas of the composite material. Because changes in the measured frequency response functions due to nonlinear distortions associated with the damage can be identified without comparing the vibration data to a reference (baseline) signature of the undamaged material, this vibration technique for damage detection in composite materials exhibits less sensitivity to variations in the underlying linear characteristics than traditional methods. It is also demonstrated that the damage at a given location can be classified as either due to a disbond or core crack because these two types of damage produce difference signatures when comparing the multi-amplitude frequency response functions.

Studies Of Vibrations In Gearboxes

NASA Technical Reports Server (NTRS)

Choy, Fred K.; Ruan, Yeefeng F.; Tu, Yu K.; Zakrajsek, James J.; Oswald, Fred B.; Coy, John J.; Townsend, Dennis P.

1994-01-01

Three NASA technical memorandums summarize studies of vibrations in gearboxes. Directed toward understanding and reducing gearbox noise caused by coupling of vibrations from meshing gears, through gear shafts and their bearings, to surfaces of gearbox housings. Practical systems in which understanding and reduction of gearbox noise beneficial include helicopter, car, and truck transmissions; stationary geared systems; and gear-driven actuator systems.

Materials Testing in Long Cane Design: Sensitivity, Flexibility, and Transmission of Vibration

ERIC Educational Resources Information Center

Rodgers, Mark D.; Emerson, Robert Wall

2005-01-01

Different materials that are used in manufacturing long cane shafts were assessed for their ability to transmit vibration and their sensitivity to tactile information, flexibility, and durability. It was found that the less flexible a cane shaft is, the better it transmits vibrations that are useful for discriminating surface textures and that…

Vibration dissipation mount for motors or the like

DOEpatents

Small, Thomas R.

1987-01-01

A vibration dissipation mount which permits the mounting of a motor, generator, or the like such that the rotatable shaft thereof passes through the mount and the mount permits the dissipation of self-induced and otherwise induced vibrations wherein the mount comprises a pair of plates having complementary concave and convex surfaces, a semi-resilient material being disposed therebetween.

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.

Finite element modelling to assess the effect of surface mounted piezoelectric patch size on vibration response of a hybrid beam

NASA Astrophysics Data System (ADS)

Rahman, N.; Alam, M. N.

2018-02-01

Vibration response analysis of a hybrid beam with surface mounted patch piezoelectric layer is presented in this work. A one dimensional finite element (1D-FE) model based on efficient layerwise (zigzag) theory is used for the analysis. The beam element has eight mechanical and a variable number of electrical degrees of freedom. The beams are also modelled in 2D-FE (ABAQUS) using a plane stress piezoelectric quadrilateral element for piezo layers and a plane stress quadrilateral element for the elastic layers of hybrid beams. Results are presented to assess the effect of size of piezoelectric patch layer on the free and forced vibration responses of thin and moderately thick beams under clamped-free and clamped-clamped configurations. The beams are subjected to unit step loading and harmonic loading to obtain the forced vibration responses. The vibration control using in phase actuation potential on piezoelectric patches is also studied. The 1D-FE results are compared with the 2D-FE results.

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

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

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de; Yachmenev, Andrey

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in verymore » good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.« less