Specific modes of vibratory technological machines: mathematical models, peculiarities of interaction of system elements

NASA Astrophysics Data System (ADS)

Eliseev, A. V.; Sitov, I. S.; Eliseev, S. V.

2018-03-01

The methodological basis of constructing mathematical models of vibratory technological machines is developed in the article. An approach is proposed that makes it possible to introduce a vibration table in a specific mode that provides conditions for the dynamic damping of oscillations for the zone of placement of a vibration exciter while providing specified vibration parameters in the working zone of the vibration table. The aim of the work is to develop methods of mathematical modeling, oriented to technological processes with long cycles. The technologies of structural mathematical modeling are used with structural schemes, transfer functions and amplitude-frequency characteristics. The concept of the work is to test the possibilities of combining the conditions for reducing loads with working components of a vibration exciter while simultaneously maintaining sufficiently wide limits in variating the parameters of the vibrational field.

Spectral Analysis of Vibrational Harmonic Motion by use of a Continuous-Wave CO2 Doppler Lidar

NASA Technical Reports Server (NTRS)

Jarzembski, Maurice A.; Srivastava, Vandana

1999-01-01

Vibrational motion of a harmonic oscillator was investigated using a focused continuous wave CO2 Doppler lidar at 9.1 microns wavelength. A continuum of frequencies along with many discrete, equally spaced, resonant frequency modes was observed. The frequency modes are similar in structure to the oscillatory longitudinal modes of a laser cavity and arise because of interference of the natural resonant frequency of the oscillator with specific frequencies within the continuum. The spectra revealed departures from linear motion for vigorous vibrations of the oscillator. Each consecutive resonant frequency mode occurred for a movement of the oscillator much less than the wavelength of incident lidar radiation.

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

PubMed Central

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

2015-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2015-08-01

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

Parametric vibrations of a mechanical system and their stability for an arbitrary modulation coefficient

NASA Astrophysics Data System (ADS)

Akulenko, L. D.; Nesterov, S. V.

2013-03-01

The natural frequencies and modes of parametric vibrations of a mechanical system are studied, by way of example, for a pendulum of variable length with modulation coefficient varying from arbitrarily small to maximum admissible values. Analytic and numerical methods are used to construct and study the boundaries of the resonance domains for the first four vibration modes, and the main qualitative properties of higher modes are found. The complete degeneration of modes with even numbers, i.e., the coincidence of the frequencies of symmetric and nonsymmetric naturalmodes for admissible values of the modulation parameter, is proved. The global picture of boundaries of stability domains for the lower equilibriumis constructed, and a significant difference from the Ince-Strutt diagram is shown. Specific properties of the natural modes are established.

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

Song, Hongwei; Yang, Minghui; Guo, Hua

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

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

DOE PAGES

Song, Hongwei; Yang, Minghui; Guo, Hua

2016-10-07

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

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

NASA Astrophysics Data System (ADS)

Song, Hongwei; Yang, Minghui; Guo, Hua

2016-10-01

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

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

NASA Astrophysics Data System (ADS)

Szabó, István; Czakó, Gábor

2016-10-01

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

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

NASA Astrophysics Data System (ADS)

Raff, Lionel M.

1989-06-01

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

Mode-specific vibrational excitation and energy redistribution after ultrafast intramolecular electron transfer

NASA Astrophysics Data System (ADS)

Hogiu, S.; Werncke, W.; Pfeiffer, M.; Dreyer, J.; Elsaesser, T.

2000-07-01

Vibrational relaxation in the electronic ground state initiated by intramolecular back-electron transfer (b-ET) of betaine-30 (B-30) is studied by picosecond time-resolved anti-Stokes Raman spectroscopy. Measurements were carried out with B-30 dissolved in slowly as well as in rapidly relaxing solvents. We observed a risetime of the Raman band with the highest frequency near 1600 cm-1 which is close to the b-ET time τb-ET of B-30. For B-30 dissolved in propylene carbonate (τb-ET˜1 ps), the population of this mode exhibits a rise time of 1 ps whereas vibrational populations between 400 and 1400 cm-1 increase substantially slower. In contrast, in glycerol triacetin (τb-ET˜3.5 ps) and in ethanol (τb-ET˜6 ps) rise times of all modes are close to the respective b-ET times. Within the first few picoseconds, direct vibrational excitation through b-ET is favored for modes with the highest frequencies and high Franck-Condon factors. Later on, indirect channels of population due to vibrational energy redistribution (IVR) become effective. Thermal equilibrium populations of the Raman active modes are established within 10 to 15 ps after optical excitation.

Active damping of spacecraft structural appendage vibrations

NASA Technical Reports Server (NTRS)

Fedor, Joseph V. (Inventor)

1990-01-01

An active vibration damper system, for bending in two orthogonal directions and torsion, in each of three mutually perpendicular axes is located at the extremities of the flexible appendages of a space platform. The system components for each axis includes: an accelerometer, filtering and signal processing apparatus, and a DC motor-inertia wheel torquer. The motor torquer, when driven by a voltage proportional to the relative vibration tip velocity, produces a reaction torque for opposing and therefore damping a specific modal velocity of vibration. The relative tip velocity is obtained by integrating the difference between the signal output from the accelerometer located at the end of the appendage with the output of a usually carried accelerometer located on a relatively rigid body portion of the space platform. A selector switch, with sequential stepping logic or highest modal vibration energy logic, steps to another modal tip velocity channel and receives a signal voltage to damp another vibration mode. In this manner, several vibration modes can be damped with a single sensor/actuator pair. When a three axis damper is located on each of the major appendages of the platform, then all of the system vibration modes can be effectively damped.

Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches

NASA Astrophysics Data System (ADS)

Meier, Patrick; Oschetzki, Dominik; Pfeiffer, Florian; Rauhut, Guntram

2015-12-01

Resonating vibrational states cannot consistently be described by single-reference vibrational self-consistent field methods but request the use of multiconfigurational approaches. Strategies are presented to accelerate vibrational multiconfiguration self-consistent field theory and subsequent multireference configuration interaction calculations in order to allow for routine calculations at this enhanced level of theory. State-averaged vibrational complete active space self-consistent field calculations using mode-specific and state-tailored active spaces were found to be very fast and superior to state-specific calculations or calculations with a uniform active space. Benchmark calculations are presented for trans-diazene and bromoform, which show strong resonances in their vibrational spectra.

Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches

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

Meier, Patrick; Oschetzki, Dominik; Pfeiffer, Florian

Resonating vibrational states cannot consistently be described by single-reference vibrational self-consistent field methods but request the use of multiconfigurational approaches. Strategies are presented to accelerate vibrational multiconfiguration self-consistent field theory and subsequent multireference configuration interaction calculations in order to allow for routine calculations at this enhanced level of theory. State-averaged vibrational complete active space self-consistent field calculations using mode-specific and state-tailored active spaces were found to be very fast and superior to state-specific calculations or calculations with a uniform active space. Benchmark calculations are presented for trans-diazene and bromoform, which show strong resonances in their vibrational spectra.

Effects of coupling between the vibrational modes on CARS signal

NASA Astrophysics Data System (ADS)

Patel, Vishesha; Malinovskaya, Svetlana

2007-06-01

CARS is well suited spectroscopy method for imaging specific molecules, e.g., proteins and live cells, diagnosis of cancerous cells, imaging dueterated compounds, etc. CARS imaging techniques avoid problems associated with photo bleaching and photo induced toxicity. The CARS signal is accompanied by a strong non resonant background which may overshadow the weak signal of interest. Two methods, using femtosecond chriped laser pulses and providing the Rabi oscillation and the adiabatic passage type of control [1], allow one to achieve sensitivity with high resolution and are known to efficiently suppress background. It has been previously shown that coupling between vibrational modes affects the sensitivity of the Raman signal and selective excitation of vibrational modes [2]. In this paper we will discuss simulation results on vibrational coupling between modes and its impact into control mechanisms of the CARS signal. [1] S.A.Malinovskaya, Physical.Rev.A 73, 033416(2006) [2] S.A. Malinovskaya,P.H. Bucksbaum, and P.R. Berman, J. Chem. Phys. 121, 3434 (2004).

Infrared vibrational spectroscopy of [Ru(bpy)2(bpm)]2+ and [Ru(bpy)3]2+ in the excited triplet state.

PubMed

Mukuta, Tatsuhiko; Fukazawa, Naoto; Murata, Kei; Inagaki, Akiko; Akita, Munetaka; Tanaka, Sei'ichi; Koshihara, Shin-ya; Onda, Ken

2014-03-03

This work involved a detailed investigation into the infrared vibrational spectra of ruthenium polypyridyl complexes, specifically heteroleptic [Ru(bpy)2(bpm)](2+) (bpy = 2,2'-bipyridine and bpm = 2,2'-bipyrimidine) and homoleptic [Ru(bpy)3](2+), in the excited triplet state. Transient spectra were acquired 500 ps after photoexcitation, corresponding to the vibrational ground state of the excited triplet state, using time-resolved infrared spectroscopy. We assigned the observed bands to specific ligands in [Ru(bpy)2(bpm)](2+) based on the results of deuterium substitution and identified the corresponding normal vibrational modes using quantum-chemical calculations. Through this process, the more complex vibrational bands of [Ru(bpy)3](2+) were assigned to normal vibrational modes. The results are in good agreement with the model in which excited electrons are localized on a single ligand. We also found that the vibrational bands of both complexes associated with the ligands on which electrons are little localized appear at approximately 1317 and 1608 cm(-1). These assignments should allow the study of the reaction dynamics of various photofunctional systems including ruthenium polypyridyl complexes.

Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics.

PubMed

Spiekermann, Georg; Steele-MacInnis, Matthew; Schmidt, Christian; Jahn, Sandro

2012-04-21

Vibrational spectroscopy techniques are commonly used to probe the atomic-scale structure of silica species in aqueous solution and hydrous silica glasses. However, unequivocal assignment of individual spectroscopic features to specific vibrational modes is challenging. In this contribution, we establish a connection between experimentally observed vibrational bands and ab initio molecular dynamics (MD) of silica species in solution and in hydrous silica glass. Using the mode-projection approach, we decompose the vibrations of silica species into subspectra resulting from several fundamental structural subunits: The SiO(4) tetrahedron of symmetry T(d), the bridging oxygen (BO) Si-O-Si of symmetry C(2v), the geminal oxygen O-Si-O of symmetry C(2v), the individual Si-OH stretching, and the specific ethane-like symmetric stretching contribution of the H(6)Si(2)O(7) dimer. This allows us to study relevant vibrations of these subunits in any degree of polymerization, from the Q(0) monomer up to the fully polymerized Q(4) tetrahedra. Demonstrating the potential of this approach for supplementing the interpretation of experimental spectra, we compare the calculated frequencies to those extracted from experimental Raman spectra of hydrous silica glasses and silica species in aqueous solution. We discuss observed features such as the double-peaked contribution of the Q(2) tetrahedral symmetric stretch, the individual Si-OH stretching vibrations, the origin of the experimentally observed band at 970 cm(-1) and the ethane-like vibrational contribution of the H(6)Si(2)O(7) dimer at 870 cm(-1).

Normal-mode selectivity in ultrafast Raman excitations in C60

NASA Astrophysics Data System (ADS)

Zhang, G. P.; George, Thomas F.

2006-01-01

Ultrafast Raman spectra are a powerful tool to probe vibrational excitations, but inherently they are not normal-mode specific. For a system as complicated as C60 , there is no general rule to target a specific mode. A detailed study presented here aims to investigate normal-mode selectivity in C60 by an ultrafast laser. To accurately measure mode excitation, we formally introduce the kinetic-energy-based normal-mode analysis which overcomes the difficulty with the strong lattice anharmonicity and relaxation. We first investigate the resonant excitation and find that mode selectivity is normally difficult to achieve. However, for off-resonant excitations, it is possible to selectively excite a few modes in C60 by properly choosing an optimal laser pulse duration, which agrees with previous experimental and theoretical findings. Going beyond the phenomenological explanation, our study shines new light on the origin of the optimal duration: The phase matching between the laser field and mode vibration determines which mode is strongly excited or suppressed. This finding is very robust and should be a useful guide for future experimental and theoretical studies in more complicated systems.

Normal mode selectivity in ultrafast Raman excitations in C60

NASA Astrophysics Data System (ADS)

Zhang, Guoping; George, Thomas F.

2006-05-01

Ultrafast Raman spectra are a powerful tool to probe vibrational excitations, but inherently they are not normal-mode specific. For a system as complicated as C60, there is no general rule to target a specific mode. A detailed study presented here aims to investigate normal mode selectivity in C60 by an ultrafast laser. To accurately measure mode excitation, we formally introduce the kinetic energy-based normal mode analysis which overcomes the difficulty with the strong lattice anharmonicity and relaxation. We first investigate the resonant excitation and find that mode selectivity is normally difficult to achieve. However, for off-resonant excitations, it is possible to selectively excite a few modes in C60 by properly choosing an optimal laser pulse duration, which agrees with previous experimental and theoretical findings. Going beyond the phenomenological explanation, our study shines new light on the origin of the optimal duration: The phase matching between laser field and mode vibration determines which mode is strongly excited or suppressed. This finding is very robust and may be a useful guide for future experimental and theoretical studies in more complicated systems.

Tailoring vibration mode shapes using topology optimization and functionally graded material concepts

NASA Astrophysics Data System (ADS)

Montealegre Rubio, Wilfredo; Paulino, Glaucio H.; Nelli Silva, Emilio Carlos

2011-02-01

Tailoring specified vibration modes is a requirement for designing piezoelectric devices aimed at dynamic-type applications. A technique for designing the shape of specified vibration modes is the topology optimization method (TOM) which finds an optimum material distribution inside a design domain to obtain a structure that vibrates according to specified eigenfrequencies and eigenmodes. Nevertheless, when the TOM is applied to dynamic problems, the well-known grayscale or intermediate material problem arises which can invalidate the post-processing of the optimal result. Thus, a more natural way for solving dynamic problems using TOM is to allow intermediate material values. This idea leads to the functionally graded material (FGM) concept. In fact, FGMs are materials whose properties and microstructure continuously change along a specific direction. Therefore, in this paper, an approach is presented for tailoring user-defined vibration modes, by applying the TOM and FGM concepts to design functionally graded piezoelectric transducers (FGPT) and non-piezoelectric structures (functionally graded structures—FGS) in order to achieve maximum and/or minimum vibration amplitudes at certain points of the structure, by simultaneously finding the topology and material gradation function. The optimization problem is solved by using sequential linear programming. Two-dimensional results are presented to illustrate the method.

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

NASA Technical Reports Server (NTRS)

Decker, Arthur J.

2004-01-01

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

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

NASA Technical Reports Server (NTRS)

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

1992-01-01

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

Features of the Percolation Scheme of Vibrational Spectrum Reconstruction in the Ga1 - x Al x P Alloy

NASA Astrophysics Data System (ADS)

Kozyrev, S. P.

2018-04-01

Specific features of the properties of Ga-P lattice vibrations have been investigated using the percolation model of a mixed Ga1 - x Al x P crystal (alloy) with zero lattice mismatch between binary components of the alloy. In contrast to other two-mode alloy systems, in Ga1 - x Al x P a percolation splitting of δ 13 cm-1 is observed for the low-frequency mode of GaP-like vibrations. An additional GaP mode (one of the percolation doublet components) split from the fundamental mode is observed for the GaP-rich alloy, which coincides in frequency with the gap corresponding to the zero density of one-phonon states of the GaP crystal. The vibrational spectrum of impurity Al in the GaP crystal has been calculated using the theory of crystal lattice dynamics. Upon substitution of lighter Al for the Ga atom, the calculated spectrum includes, along with the local mode, a singularity near the gap with the zero density of phonon states of the GaP crystal, which coincides with the mode observed experimentally at a frequency of 378 cm-1 in the Ga1 - x Al x P ( x < 0.4) alloy.

Full-dimensional quantum dynamics study on the mode-specific unimolecular dissociation reaction of HFCO

NASA Astrophysics Data System (ADS)

Yamamoto, Takeshi; Kato, Shigeki

2000-05-01

The mode specificity of the unimolecular reaction of HFCO is studied by six-dimensional quantum dynamics calculations. The energy and mode dependency of the dissociation rate is examined by propagating a number of wave packets with a small energy dispersion representing highly excited states with respect to a specific vibrational mode. The wave packets are generated by applying a set of filter operators onto a source vibrational state. All the information necessary for propagating the wave packets is obtained from a single propagation of the source state, thus allowing a significant decrease of computational effort. The relevant spectral peaks are assigned using the three-dimensional CH chromophore Hamiltonian. The resulting dissociation rate of the CH stretching excited state is in agreement with that obtained from a statistical theory, while the rates of the out-of-plane bending excited states are about one order of magnitude smaller than the statistical rates. A local-mode analysis also shows that the relaxation of the out-of-plane excitation proceeds very slowly within 3 ps. These results clearly indicate weak couplings of the out-of-plane bending excited states with other in-plane vibrational states, which is in qualitative agreement with experimental findings. From a computational point of view, a parallel supercomputer is utilized efficiently to handle an ultra large basis set of an order of 108, and 200 Gflops rate on average is achieved in the dynamics calculations.

Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations.

PubMed

Soler, Miguel A; Zúñiga, José; Requena, Alberto; Bastida, Adolfo

2017-02-01

Despite the increasing evidence that conformational transitions in peptides and proteins are driven by specific vibrational energy pathways along the molecule, the current experimental techniques of analysis do as yet not allow to study these biophysical processes in terms of anisotropic energy flows. Computational methods offer a complementary approach to obtain a more detailed understanding of the vibrational and conformational dynamics of these systems. Accordingly, in this work we investigate jointly the vibrational energy distribution and the conformational dynamics of trialanine peptide in water solution at room temperature by applying the Instantaneous Normal Mode analysis to the results derived from equilibrium molecular dynamics simulations. It is shown that conformational changes in trialanine are triggered by the vibrational energy accumulated in the low-frequency modes of the molecule, and that excitation is caused exclusively by thermal fluctuations of the solute-solvent system, thus excluding the possibility of an intramolecular vibrational energy redistribution process.

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

NASA Astrophysics Data System (ADS)

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

2012-08-01

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

A novel frequency tuned wireless actuator with snake-like motion

NASA Astrophysics Data System (ADS)

Zhang, Kewei; Zhu, Qianke; Chai, Yuesheng

2016-07-01

In this work, we propose a novel wireless actuator which is composed of magnetostrictive material/copper bi-layer film. The actuator can be controlled to move like a snake bi-directionally along a pipe by tuning the frequency of external magnetic field near its first order resonant frequency. The governing equation for the actuator is established and the vibration mode shape function is derived. Theoretical analysis shows that motion of the actuator is achieved by asymmetric vibration mode shape, specific vibration bending deformation, and effective net total impacting force. The simulation and experimental results well confirm the theoretical analysis. This work provides contribution to the development of wireless micro robots and autonomous magnetostrictive sensors.

Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids.

PubMed

Dettori, Riccardo; Ceriotti, Michele; Hunger, Johannes; Melis, Claudio; Colombo, Luciano; Donadio, Davide

2017-03-14

We introduce a nonequilibrium molecular dynamics simulation approach, based on the generalized Langevin equation, to study vibrational energy relaxation in pump-probe spectroscopy. A colored noise thermostat is used to selectively excite a set of vibrational modes, leaving the other modes nearly unperturbed, to mimic the effect of a monochromatic laser pump. Energy relaxation is probed by analyzing the evolution of the system after excitation in the microcanonical ensemble, thus providing direct information about the energy redistribution paths at the molecular level and their time scale. The method is applied to hydrogen-bonded molecular liquids, specifically deuterated methanol and water, providing a robust picture of energy relaxation at the molecular scale.

q Breathers in Finite Lattices: Nonlinearity and Weak Disorder

NASA Astrophysics Data System (ADS)

Ivanchenko, M. V.

2009-05-01

Nonlinearity and disorder are the recognized ingredients of the lattice vibrational dynamics, the factors that could be diminished, but never excluded. We generalize the concept of q breathers—periodic orbits in nonlinear lattices, exponentially localized in the linear mode space—to the case of weak disorder, taking the Fermi-Pasta-Ulan chain as an example. We show that these nonlinear vibrational modes remain exponentially localized near the central mode and stable, provided the disorder is sufficiently small. The instability threshold depends sensitively on a particular realization of disorder and can be modified by specifically designed impurities. Based on this sensitivity, an approach to controlling the energy flow between the modes is proposed. The relevance to other model lattices and experimental miniature arrays is discussed.

Spatial mapping of electronic states in κ-(BEDT-TTF)2X using infrared reflectivity

PubMed Central

Sasaki, Takahiko; Yoneyama, Naoki

2009-01-01

We review our recent work on spatial inhomogeneity of the electronic states in the strongly correlated molecular conductors κ-(BEDT-TTF)2X. Spatial mapping of infrared spectra (SMIS) is used for imaging the distribution of the local electronic states. In molecular materials, the infrared response of the specific molecular vibration mode with a strong electron–molecular vibration coupling can reflect the electronic states via the change in the vibration frequency. By spatially mapping the frequency shift of the molecular vibration mode, an electronic phase separation has been visualized near the first-order Mott transition in the bandwidth-controlled organic conductor κ-(BEDT-TTF)2Cu[N(CN)2]Br. In addition to reviewing SMIS of the phase separation, we briefly mention the electronic and optical properties of κ-(BEDT-TTF)2X. PMID:27877279

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

PubMed

Xu, Minzhong; Bacić, Zlatko

2007-08-09

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

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

NASA Astrophysics Data System (ADS)

Lee, Scott A.

2014-03-01

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

To Be or Not to Be Symmetric: That is the Question for Potentially Active Vibronic Modes

ERIC Educational Resources Information Center

Tyler, Sarah F.; Judkins, Eileen C.; Morozov, Dmitry; Borca, Carlos H.; Slipchenko, Lyudmila V.; McMillin, David R.

2017-01-01

Electronic spectra often exhibit vibronic structure when vibrational and electronic transitions occur in concert. Theory reveals (1) that orbital symmetry considerations determine specific roles played by the nuclear degrees of freedom and (2) that the vibrational excitation is often highly regiospecific, that is, attributable to an identifiable…

Variational study on the vibrational level structure and vibrational level mixing of highly vibrationally excited S₀ D₂CO.

PubMed

Rashev, Svetoslav; Moule, David C; Rashev, Vladimir

2012-11-01

We perform converged high precision variational calculations to determine the frequencies of a large number of vibrational levels in S(0) D(2)CO, extending from low to very high excess vibrational energies. For the calculations we use our specific vibrational method (recently employed for studies on H(2)CO), consisting of a combination of a search/selection algorithm and a Lanczos iteration procedure. Using the same method we perform large scale converged calculations on the vibrational level spectral structure and fragmentation at selected highly excited overtone states, up to excess vibrational energies of ∼17,000 cm(-1), in order to study the characteristics of intramolecular vibrational redistribution (IVR), vibrational level density and mode selectivity. Copyright © 2012 Elsevier B.V. All rights reserved.

Displacement of polarons by vibrational modes in doped conjugated polymers

NASA Astrophysics Data System (ADS)

Anderson, M.; Ramanan, C.; Fontanesi, C.; Frick, A.; Surana, S.; Cheyns, D.; Furno, M.; Keller, T.; Allard, S.; Scherf, U.; Beljonne, D.; D'Avino, G.; von Hauff, E.; Da Como, E.

2017-10-01

Organic pi-conjugated polymers are deemed to be soft materials with strong electron-phonon coupling, which results in the formation of polarons, i.e., charge carriers dressed by self-localized distortion of the nuclei. Universal signatures for polarons are optical resonances below the band gap and intense vibrational modes (IVMs), both found in the infrared (IR) spectral region. Here, we study p -doped conjugated homo- and copolymers by combining first-principles modelling and optical spectroscopy from the far-IR to the visible. Polaronic IVMs are found to feature absorption intensities comparable to purely electronic transitions and, most remarkably, show only loose resemblance to the Raman or IR-active modes of the neutral polymer. The IVM frequency is dramatically scaled down (up to 50%) compared to the backbone carbon-stretching modes in the pristine polymers. The very large intensity of IVMs is associated with displacement of the excess positive charge along the backbone driven by specific vibrational modes. We propose a quantitative picture for the identification of these polaron shifting modes that solely based on structural information, directly correlates with their IR intensity. This finding finally discloses the elusive microscopic mechanism behind the huge IR intensity of IVMs in doped polymeric semiconductors.

Isotopic substitution of a hydrogen bond: A near infrared study of the intramolecular states in (DF)2

NASA Astrophysics Data System (ADS)

Davis, Scott; Anderson, David T.; Farrell, John T., Jr.; Nesbitt, David J.

1996-06-01

High resolution near infrared spectra of the two high frequency intramolecular modes in (DF)2 have been characterized using a slit-jet infrared spectrometer. In total, four pairs of vibration-rotation-tunneling (VRT) bands are observed, corresponding to K=0 and K=1 excitation of both the ν2 (``bound'') and ν1 (``free'') intramolecular DF stretching modes. Analysis of the rotationally resolved spectra provides vibrational origins, rotational constants, tunneling splittings and upper state predissociation lifetimes for all four states. The rotational constants indicate that the deuterated hydrogen bond contracts and bends upon intramolecular excitation, analogous to what has been observed for (HF)2. The isotope and K dependence of tunneling splittings for (HF)2 and (DF)2 in both intramolecular modes is interpreted in terms of a semiclassical 1-D tunneling model. High resolution line shape measurements reveal vibrational predissociation broadening in (DF)2: 56(2) and 3(2) MHz for the ν2 (bound) and ν1 (free) intramolecular stretching modes, respectively. This 20-fold mode specific enhancement parallels the ≥30-fold enhancement observed between analogous intramolecular modes of (HF)2, further elucidating the role of nonstatistical predissociation dynamics in such hydrogen bonded clusters.

Vibration mode analysis of the proton exchange membrane fuel cell stack

NASA Astrophysics Data System (ADS)

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

2016-11-01

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

Ion aggregation in high salt solutions. III. Computational vibrational spectroscopy of HDO in aqueous salt solutions

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

Choi, Jun-Ho; Lim, Sohee; Chon, Bonghwan

The vibrational frequency, frequency fluctuation dynamics, and transition dipole moment of the O—D stretch mode of HDO molecule in aqueous solutions are strongly dependent on its local electrostatic environment and hydrogen-bond network structure. Therefore, the time-resolved vibrational spectroscopy the O—D stretch mode has been particularly used to investigate specific ion effects on water structure. Despite prolonged efforts to understand the interplay of O—D vibrational dynamics with local water hydrogen-bond network and ion aggregate structures in high salt solutions, still there exists a gap between theory and experiment due to a lack of quantitative model for accurately describing O—D stretch frequencymore » in high salt solutions. To fill this gap, we have performed numerical simulations of Raman scattering and IR absorption spectra of the O—D stretch mode of HDO in highly concentrated NaCl and KSCN solutions and compared them with experimental results. Carrying out extensive quantum chemistry calculations on not only water clusters but also ion-water clusters, we first developed a distributed vibrational solvatochromic charge model for the O—D stretch mode in aqueous salt solutions. Furthermore, the non-Condon effect on the vibrational transition dipole moment of the O—D stretch mode was fully taken into consideration with the charge response kernel that is non-local polarizability density. From the fluctuating O—D stretch mode frequencies and transition dipole vectors obtained from the molecular dynamics simulations, the O—D stretch Raman scattering and IR absorption spectra of HDO in salt solutions could be calculated. The polarization effect on the transition dipole vector of the O—D stretch mode is shown to be important and the asymmetric line shapes of the O—D stretch Raman scattering and IR absorption spectra of HDO especially in highly concentrated NaCl and KSCN solutions are in quantitative agreement with experimental results. We anticipate that this computational approach will be of critical use in interpreting linear and nonlinear vibrational spectroscopies of HDO molecule that is considered as an excellent local probe for monitoring local electrostatic and hydrogen-bonding environment in not just salt but also other confined and crowded solutions.« less

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

PubMed

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

2013-07-21

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

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

NASA Astrophysics Data System (ADS)

Waluyo, T. B.; Bayuwati, D.

2017-04-01

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

Vibrational properties of quasi-two-dimensional colloidal glasses with varying interparticle attraction.

PubMed

Gratale, Matthew D; Ma, Xiaoguang; Davidson, Zoey S; Still, Tim; Habdas, Piotr; Yodh, A G

2016-10-01

We measure the vibrational modes and particle dynamics of quasi-two-dimensional colloidal glasses as a function of interparticle interaction strength. The interparticle attractions are controlled via a temperature-tunable depletion interaction. Specifically, the interparticle attraction energy is increased gradually from a very small value (nearly hard-sphere) to moderate strength (∼4k_{B}T), and the variation of colloidal particle dynamics and vibrations are concurrently probed. The particle dynamics slow monotonically with increasing attraction strength, and the particle motions saturate for strengths greater than ∼2k_{B}T, i.e., as the system evolves from a nearly repulsive glass to an attractive glass. The shape of the phonon density of states is revealed to change with increasing attraction strength, and the number of low-frequency modes exhibits a crossover for glasses with weak compared to strong interparticle attraction at a threshold of ∼2k_{B}T. This variation in the properties of the low-frequency vibrational modes suggests a new means for distinguishing between repulsive and attractive glass states.

Test versus analysis: A discussion of methods

NASA Technical Reports Server (NTRS)

Butler, T. G.

1986-01-01

Some techniques for comparing structural vibration data determined from test and analysis are discussed. Orthogonality is a general category of one group, correlation is a second, synthesis is a third and matrix improvement is a fourth. Advantages and short-comings of the methods are explored with suggestions as to how they can complement one another. The purpose for comparing vibration data from test and analysis for a given structure is to find out whether each is representing the dynamic properties of the structure in the same way. Specifically, whether: mode shapes are alike; the frequencies of the modes are alike; modes appear in the same frequency sequence; and if they are not alike, how to judge which to believe.

Unravelling the mechanisms of vibrational relaxation in solution.

PubMed

Grubb, Michael P; Coulter, Philip M; Marroux, Hugo J B; Orr-Ewing, Andrew J; Ashfold, Michael N R

2017-04-01

We present a systematic study of the mode-specific vibrational relaxation of NO 2 in six weakly-interacting solvents (perfluorohexane, perfluoromethylcyclohexane, perfluorodecalin, carbon tetrachloride, chloroform, and d-chloroform), chosen to elucidate the dominant energy transfer mechanisms in the solution phase. Broadband transient vibrational absorption spectroscopy has allowed us to extract quantum state-resolved relaxation dynamics of the two distinct NO 2 fragments produced from the 340 nm photolysis of N 2 O 4 → NO 2 (X) + NO 2 (A) and their separate paths to thermal equilibrium. Distinct relaxation pathways are observed for the NO 2 bending and stretching modes, even at energies as high as 7000 cm -1 above the potential minimum. Vibrational energy transfer is governed by different interaction mechanisms in the various solvent environments, and proceeds with timescales ranging from 20-1100 ps. NO 2 relaxation rates in the perfluorocarbon solvents are identical despite differences in acceptor mode state densities, infrared absorption cross sections, and local solvent structure. Vibrational energy is shown to be transferred to non-vibrational solvent degrees of freedom (V-T) through impulsive collisions with the perfluorocarbon molecules. Conversely, NO 2 relaxation in chlorinated solvents is reliant on vibrational resonances (V-V) while V-T energy transfer is inefficient and thermal excitation of the surrounding solvent molecules inhibits faster vibrational relaxation through direct complexation. Intramolecular vibrational redistribution allows the symmetric stretch of NO 2 to act as a gateway for antisymmetric stretch energy to exit the molecule. This study establishes an unprecedented level of detail for the cooling dynamics of a solvated small molecule, and provides a benchmark system for future theoretical studies of vibrational relaxation processes in solution.

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

PubMed

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

2015-01-01

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

Low-energy vibrational dynamics of cesium borate glasses.

PubMed

Crupi, C; D'Angelo, G; Vasi, C

2012-06-07

Low-temperature specific heat and inelastic light scattering experiments have been performed on a series of cesium borate glasses and on a cesium borate crystal. Raman measurements on the crystalline sample have revealed the existence of cesium rattling modes in the same frequency region where glasses exhibit the boson peak (BP). These localized modes are supposed to overlap with the BP in cesium borate glasses affecting its magnitude. Their influence on the low frequency vibrational dynamics in glassy samples has been considered, and their contribution to the specific heat has been estimated. Evidence for a relation between the changes of the BP induced by the increased amount of metallic oxide and the variations of the elastic medium has been provided.

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

PubMed

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

2018-03-05

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

Intramolecular Vibrational Energy Redistribution (ivr) in Selected S_{1} Levels above 1000 cm^{-1} in Para-Fluorotoluene

NASA Astrophysics Data System (ADS)

Whalley, Laura E.; Gardner, Adrian M.; Tuttle, William Duncan; Davies, Julia A.; Reid, Katharine L.; Wright, Timothy G.

2017-06-01

With increasing vibrational wavenumber, the density of states of a molecule is expected to rise dramatically, especially so when low wavenumber torsions (internal rotations) are present, as in the case of para-fluorotoluene (pFT). This in turn is expected to lead to more opportunities for coupling between vibrational modes, which is the driving force for intramolecular vibrational energy redistribution (IVR). Previous studies at higher energies have focussed on the two close lying vibrational levels at 1200 cm^{-1} in the S_{1} electronic state of pFT which were assigned to two zero-order bright states (ZOBSs), whose characters predominantly involve C-CH_{3} and C-F stretching modes. A surprising result of these studies was that the photoelectron spectra showed evidence that IVR is more extensive following excitation of the C-F mode than it is following excitation of the C-CH_{3} mode, despite these levels being separated by only 35 cm^{-1}. This observation provides evidence that the IVR dynamics are mode-specific, which in turn may be a consequence of the IVR route being dependent on couplings to nearby states that are only available to the C-F mode. In this work, in order to further investigate this behaviour, we have employed resonance-enhanced multiphoton ionisation (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy to probe S_{1} levels above 1000 cm^{-1} in pFT. Such ZEKE spectra have been recorded via a number of S_{1} intermediate levels allowing the character and coupling between vibrations to be unravelled; the consequence of this coupling will be discussed with a view to understanding any IVR dynamics seen. C. J. Hammond, V. L. Ayles, D. E. Bergeron, K. L. Reid and T. G. Wright, J. Chem. Phys., 125, 124308 (2006) J. A. Davies, A. M. Green, A. M. Gardner, C. D. Withers, T. G. Wright and K. L. Reid, Phys. Chem. Chem. Phys., 16, 430 (2014)

A method for distinguishing between propagons, diffusions, and locons

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

Seyf, Hamid Reza; Henry, Asegun; School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332

2016-07-14

The majority of intuition on phonon transport has been derived from studies of homogenous crystalline solids, where the atomic composition and structure are periodic. For this specific class of materials, the solutions to the equations of motions for the atoms (in the harmonic limit) result in plane wave modulated velocity fields for the normal modes of vibration. However, it has been known for several decades that whenever a system lacks periodicity, either compositional or structural, the normal modes of vibration can still be determined (in the harmonic limit), but the solutions take on different characteristics and many modes may notmore » be plane wave modulated. Previous work has classified the types of vibrations into three primary categories, namely, propagons, diffusions, and locons. One can use the participation ratio to distinguish locons, from propagons and diffusons, which measures the extent to which a mode is localized. However, distinguishing between propagons and diffusons has remained a challenge, since both are spatially delocalized. Here, we present a new method that quantifies the extent to which a mode's character corresponds to a propagating mode, e.g., exhibits plane wave modulation. This then allows for clear and quantitative distinctions between propagons and diffusons. By resolving this issue quantitatively, one can now automate the classification of modes for any arbitrary material or structure, subject to a single constraint that the atoms must vibrate stably around their respective equilibrium sites. Several example test cases are studied including crystalline silicon and germanium, crystalline silicon with different defect concentrations, as well as amorphous silicon, germanium, and silica.« less

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

NASA Astrophysics Data System (ADS)

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

2017-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2015-03-01

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

Chirp effects on impulsive vibrational spectroscopy: a multimode perspective.

PubMed

Wand, Amir; Kallush, Shimshon; Shoshanim, Ofir; Bismuth, Oshrat; Kosloff, Ronnie; Ruhman, Sanford

2010-03-07

The well-documented propensity of negatively-chirped pulses to enhance resonant impulsive Raman scattering has been rationalized in terms of a one pulse pump-dump sequence which "follows" the evolution of the excited molecules and dumps them back at highly displaced configurations. The aim of this study was to extend the understanding of this effect to molecules with many displaced vibrational modes in the presence of condensed surroundings. In particular, to define an optimally chirped pulse, to investigate what exactly it "follows" and to discover how this depends on the molecule under study. To this end, linear chirp effects on vibrational coherences in poly-atomics are investigated experimentally and theoretically. Chirped pump-impulsive probe experiments are reported for Sulforhodamine-B ("Kiton Red"), Betaine-30 and Oxazine-1 in ethanol solutions with <10 fs resolution. Numerical simulations, including numerous displaced modes and electronic dephasing, are conducted to reproduce experimental results. Through semi-quantitative reproduction of experimental results in all three systems we show that the effect of group velocity dispersion (GVD) on the buildup of ground state wave-packets depends on the pulse spectrum, on the displacements of vibrational modes upon excitation, on the detuning of the excitation pulses from resonance, and on electronic dephasing rates. Akin to scenarios described for frequency-domain resonance Raman, within the small-displacement regime each mode responds to excitation chirp independently and the optimal GVD is mode-specific. Highly-displaced modes entangle the dynamics of excitation in different modes, requiring a multi-dimensional description of the response. Rapid photochemistry and ultrafast electronic dephasing narrow the window of opportunity for coherent manipulations, leading to a reduced and similar optimal chirp for different modes. Finally, non-intuitive coherent aspects of chirp "following" are predicted in the small-displacement and slow-dephasing regime, which remain to be observed in experiment.

Shear-horizontal vibration modes of an oblate elliptical cylinder and energy trapping in contoured acoustic wave resonators.

PubMed

He, Huijing; Yang, Jiashi; Kosinski, John A

2012-08-01

We study shear-horizontal free vibrations of an elastic cylinder with an oblate elliptical cross section and a traction-free surface. Exact vibration modes and frequencies are obtained. The results show the existence of thickness-shear and thickness-twist modes. The energy-trapping behavior of these modes is examined. Trapped modes are found wherein the vibration energy is largely confined to the central portion of the cross section and little vibration energy is found at the edges. It is also shown that face-shear modes are not allowed in such a cylinder. The results are useful for the understanding of the energy trapping phenomenon in contoured acoustic wave resonators.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Stroboscopic Interferometer for Measuring Mirror Vibrations

NASA Technical Reports Server (NTRS)

Stahl, H. Philip; Robers, Ted

2005-01-01

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

Optical Fibers Would Sense Local Strains

NASA Technical Reports Server (NTRS)

Egalon, Claudio O.; Rogowski, Robert S.

1994-01-01

Proposed fiber-optic transducers measure local strains. Includes lead-in and lead-out lengths producing no changes in phase shifts, plus short sensing length in which phase shift is sensitive to strain. Phase shifts in single-mode fibers vary with strains. In alternative version, multiple portions of optical fiber sensitive to strains characteristic of specific vibrational mode of object. Same principle also used with two-mode fiber.

Multivariate frequency domain analysis of protein dynamics

NASA Astrophysics Data System (ADS)

Matsunaga, Yasuhiro; Fuchigami, Sotaro; Kidera, Akinori

2009-03-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

Resonance ultrasonic diagnostics of defects in full-size silicon wafers

NASA Astrophysics Data System (ADS)

Belyaev, A.; Ostapenko, S.

2001-12-01

A resonance acoustic effect was observed recently in full-size 200 mm Cz-Si wafers and applied to characterize as-grown and process-induced defects. Ultrasonic vibrations can be excited into wafers using an external ultrasonic transducer and their amplitude is recorded using a scanning air-coupled acoustic probe operated in a non-contact mode. By sweeping driving frequency, f, of the transducer, we observed an amplification of a specific acoustic mode referred to as ‘whistle’. In this paper, we performed theoretical modeling of the whistle which allowed in attributing this mode to resonant flexural vibrations in a thin circular plate. We calculated normal frequencies of the flexural vibrations of a circular plate of radius ρ in the case of the free edge. The model gives an excellent fit to experimental data with regard to whistle spatial distribution. The results of calculation allow the evaluation of resonance acoustic effect in wafers of different geometries employed in the industry.

Structural analysis considerations for wind turbine blades

NASA Technical Reports Server (NTRS)

Spera, D. A.

1979-01-01

Approaches to the structural analysis of wind turbine blade designs are reviewed. Specifications and materials data are discussed along with the analysis of vibrations, loads, stresses, and failure modes.

Two-dimensional vibrational-electronic spectroscopy

NASA Astrophysics Data System (ADS)

Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.; Khalil, Munira

2015-10-01

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (νCN) and either a ligand-to-metal charge transfer transition ([FeIII(CN)6]3- dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN)5FeIICNRuIII(NH3)5]- dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific νCN modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.

Two-dimensional vibrational-electronic spectroscopy.

PubMed

Courtney, Trevor L; Fox, Zachary W; Slenkamp, Karla M; Khalil, Munira

2015-10-21

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (νCN) and either a ligand-to-metal charge transfer transition ([Fe(III)(CN)6](3-) dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN)5Fe(II)CNRu(III)(NH3)5](-) dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific νCN modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.

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

NASA Astrophysics Data System (ADS)

Yoo, David; Tang, J.

2017-04-01

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

Confined lattice dynamics of single and quadruple SnSe bilayers in [(SnSe) 1.04 ] m [MoSe 2 ] n ferecrystals

DOE PAGES

Klobes, Benedikt; Hu, Michael Y.; Beekman, Matt; ...

2015-11-30

The Sn specific densities of phonon states in the SnSe subunits of [(SnSe) 1.04] m[MoSe 2] n ferecrystals with (m,n) = (1,1), (4,1) and in bulk SnSe were derived from nuclear inelastic scattering by the 119Sn M ssbauer resonance. When using different measurement configurations, phonons with polarization parallel and perpendicular to the ferecrystal plane were specifically probed. Vibrational properties and phonon spectral weight are found to strongly depend on the phonon polarization and layer count m. Moreover, a highly peculiar feature of these ferecrystal densities of phonon states is the emergence of rather sharp high energy vibrational modes polarized perpendicularmore » to the ferecrystal plane, which contrasts with usual findings in thin layered structures and nanostructured materials in general, and a depletion of modes with a gap appearing between acoustic and high energy modes. The spectral weight of these phonons depends on the overall SnSe content, m, but cannot be unambiguously attributed to SnSe MoSe 2 interfaces. Considering the low energy part of lattice dynamics, ferecrystals exhibit rather low average phonon group velocities as compared to the speed of sound in the long wavelength limit. For the (1,1) ferecrystal, this effect is most pronounced for vibrations polarized in the ferecrystal plane. Therefore, an experimental microscopic origin for the vibrational and bonding anisotropy in subunits of ferecrystals is provided.« less

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

NASA Astrophysics Data System (ADS)

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

2001-03-01

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

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

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

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

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

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

DOE PAGES

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

2017-02-07

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

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

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

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

2016-01-07

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

Vibrational collapse of boroxol rings in compacted B2O3 glasses: a study of Raman scattering and low temperature specific heat

NASA Astrophysics Data System (ADS)

Carini, Giovanni, Jr.; Carini, Giuseppe; D’Angelo, Giovanna; Federico, Mauro; Romano, Valentino

2018-05-01

Low and high frequency Raman scattering of B2O3 glasses, compacted under GPa pressures, has been performed to investigate structural changes due to increasing atomic packing. Compacted glasses, annealed at ambient temperature and pressure, experience a time-dependent decrease of the density to a smaller constant value over a period of few months, displaying a permanent plastic deformation. Increasing densification determines a parallel and progressive decrease of the intensity of the Boson peak and the main band at 808 cm‑1, both these modes arising from localized vibrations involving planar boroxol rings (B3O6), the glassy units formed from three basic BO3 triangles. The 808 cm‑1 mode preserves its frequency, while the BP evidences a well-defined frequency increase. The high-frequency multicomponent band between 1200 and 1600 cm‑1 also changes with increasing densification, disclosing a decreasing intensity of the 1260 cm‑1 mode due to oxygen vibrations of BO3 units bridging boroxol rings. This indicates the gradual vibrational collapse of groups formed from rings connected by more complex links than a single bridging oxygen. The observed behaviours suggest that glass compaction causes severe deformation of boroxol rings, determining a decrease of groups which preserve unaltered their vibrational activity. Growing glass densification stiffens the network and leads to a decrease of the excess heat capacity over the Debye prediction below 20 K, which is not accounted for by the hardening of the elastic continuum. By using the low-frequency Raman scattering to determine the temperature dependence of the heat capacity, it has been evaluated the density of low-frequency vibrational states which discloses a significant reduction of excess modes with increasing density.

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

PubMed

Xu, Long; Lin, Shuyu; Hu, Wenxu

2011-10-01

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

Correlation of finite element free vibration predictions using random vibration test data. M.S. Thesis - Cleveland State Univ.

NASA Technical Reports Server (NTRS)

Chambers, Jeffrey A.

1994-01-01

Finite element analysis is regularly used during the engineering cycle of mechanical systems to predict the response to static, thermal, and dynamic loads. The finite element model (FEM) used to represent the system is often correlated with physical test results to determine the validity of analytical results provided. Results from dynamic testing provide one means for performing this correlation. One of the most common methods of measuring accuracy is by classical modal testing, whereby vibratory mode shapes are compared to mode shapes provided by finite element analysis. The degree of correlation between the test and analytical mode shapes can be shown mathematically using the cross orthogonality check. A great deal of time and effort can be exhausted in generating the set of test acquired mode shapes needed for the cross orthogonality check. In most situations response data from vibration tests are digitally processed to generate the mode shapes from a combination of modal parameters, forcing functions, and recorded response data. An alternate method is proposed in which the same correlation of analytical and test acquired mode shapes can be achieved without conducting the modal survey. Instead a procedure is detailed in which a minimum of test information, specifically the acceleration response data from a random vibration test, is used to generate a set of equivalent local accelerations to be applied to the reduced analytical model at discrete points corresponding to the test measurement locations. The static solution of the analytical model then produces a set of deformations that once normalized can be used to represent the test acquired mode shapes in the cross orthogonality relation. The method proposed has been shown to provide accurate results for both a simple analytical model as well as a complex space flight structure.

Calculation of flight vibration levels of the AH-1G helicopter and correlation with existing flight vibration measurements

NASA Technical Reports Server (NTRS)

Sopher, R.; Twomey, W. J.

1990-01-01

NASA-Langley is sponsoring a rotorcraft structural dynamics program with the objective to establish in the U.S. a superior capability to utilize finite element analysis models for calculations to support industrial design of helicopter airframe structures. In the initial phase of the program, teams from the major U.S. manufacturers of helicopter airframes will apply extant finite element analysis methods to calculate loads and vibrations of helicopter airframes, and perform correlations between analysis and measurements. The aforementioned rotorcraft structural dynamics program was given the acronym DAMVIBS (Design Analysis Method for Vibrations). Sikorsky's RDYNE Rotorcraft Dynamics Analysis used for the correlation study, the specifics of the application of RDYNE to the AH-1G, and comparisons of the predictions of the method with flight data for loads and vibrations on the AH-1G are described. RDYNE was able to predict trends of variations of loads and vibrations with airspeed, but in some instances magnitudes differed from measured results by factors of two or three to one. Sensitivities were studied of predictions to rotor inflow modeling, effects of torsional modes, number of blade bending modes, fuselage structural damping, and hub modal content.

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

NASA Astrophysics Data System (ADS)

Choi, Jun-Ho; Cho, Minhaeng

2013-05-01

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

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

PubMed

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

2002-01-07

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

Adsorption-induced symmetry reduction of metal-phthalocyanines studied by vibrational spectroscopy

NASA Astrophysics Data System (ADS)

Sforzini, J.; Bocquet, F. C.; Tautz, F. S.

2017-10-01

We investigate the vibrational properties of Pt- and Pd-phthalocyanine (PtPc and PdPc) molecules on Ag(111) with high-resolution electron energy loss spectroscopy (HREELS). In the monolayer regime, both molecules exhibit long-range order. The vibrational spectra prove a flat adsorption geometry. The redshift of specific vibrational modes suggests a moderate interaction of the molecules with the substrate. The presence of asymmetric vibrational peaks indicates an interfacial dynamical charge transfer (IDCT). The molecular orbital that is involved in IDCT is the former Eg lowest unoccupied molecular orbital (LUMO) of the molecules that becomes partially occupied upon adsorption. A group-theoretical analysis of the IDCT modes, based on calculated vibrational frequencies and line shape fits, provides proof for the reduction of the symmetry of the molecule-substrate complex from fourfold D4 h to C2 v(σv) , Cs(σv) , or C2 and the ensuing lifting of the degeneracy of the former LUMO of the molecule. The vibration-based analysis of orbital degeneracies, as carried out here for PtPc/Ag(111) and PdPc/Ag(111), is particularly useful whenever the presence of multiple molecular in-plane orientations at the interface makes the analysis of orbital degeneracies with angle-resolved photoemission spectroscopy difficult.

Energy transfer in mesoscopic vibrational systems enabled by eigenfrequency fluctuations

NASA Astrophysics Data System (ADS)

Atalaya, Juan

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

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

NASA Astrophysics Data System (ADS)

Kawamura, Y.; Kanegae, R.

2017-09-01

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

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

PubMed

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

2013-08-01

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

PDC bits break ground with advanced vibration mitigation

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

NONE

1995-10-01

Advancements in PDC bit technology have resulted in the identification and characterization of different types of vibrational modes that historically have limited PDC bit performance. As a result, concepts have been developed that prevent the initiation of vibration and also mitigate its damaging effects once it occurs. This vibration-reducing concept ensures more efficient use of the energy available to a PDC bit performance. As a result, concepts have been developed that prevent the imitation of vibration and also mitigate its damaging effects once it occurs. This vibration-reducing concept ensures more efficient use of the energy available to a PDC bit,more » thereby improving its performance. This improved understanding of the complex forces affecting bit performance is driving bit customization for specific drilling programs.« less

Remote Distributed Vibration Sensing Through Opaque Media Using Permanent Magnets

DOE PAGES

Chen, Yi; Mazumdar, Anirban; Brooks, Carlton F.; ...

2018-04-05

Vibration sensing is critical for a variety of applications from structural fatigue monitoring to understanding the modes of airplane wings. In particular, remote sensing techniques are needed for measuring the vibrations of multiple points simultaneously, assessing vibrations inside opaque metal vessels, and sensing through smoke clouds and other optically challenging environments. Here, in this paper, we propose a method which measures high-frequency displacements remotely using changes in the magnetic field generated by permanent magnets. We leverage the unique nature of vibration tracking and use a calibrated local model technique developed specifically to improve the frequency-domain estimation accuracy. The results showmore » that two-dimensional local models surpass the dipole model in tracking high-frequency motions. A theoretical basis for understanding the effects of electronic noise and error due to correlated variables is generated in order to predict the performance of experiments prior to implementation. Simultaneous measurements of up to three independent vibrating components are shown. The relative accuracy of the magnet-based displacement tracking with respect to the video tracking ranges from 40 to 190 μm when the maximum displacements approach ±5 mm and when sensor-to-magnet distances vary from 25 to 36 mm. Finally, vibration sensing inside an opaque metal vessel and mode shape changes due to damage on an aluminum beam are also studied using the wireless permanent-magnet vibration sensing scheme.« less

Remote Distributed Vibration Sensing Through Opaque Media Using Permanent Magnets

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

Chen, Yi; Mazumdar, Anirban; Brooks, Carlton F.

Vibration sensing is critical for a variety of applications from structural fatigue monitoring to understanding the modes of airplane wings. In particular, remote sensing techniques are needed for measuring the vibrations of multiple points simultaneously, assessing vibrations inside opaque metal vessels, and sensing through smoke clouds and other optically challenging environments. Here, in this paper, we propose a method which measures high-frequency displacements remotely using changes in the magnetic field generated by permanent magnets. We leverage the unique nature of vibration tracking and use a calibrated local model technique developed specifically to improve the frequency-domain estimation accuracy. The results showmore » that two-dimensional local models surpass the dipole model in tracking high-frequency motions. A theoretical basis for understanding the effects of electronic noise and error due to correlated variables is generated in order to predict the performance of experiments prior to implementation. Simultaneous measurements of up to three independent vibrating components are shown. The relative accuracy of the magnet-based displacement tracking with respect to the video tracking ranges from 40 to 190 μm when the maximum displacements approach ±5 mm and when sensor-to-magnet distances vary from 25 to 36 mm. Finally, vibration sensing inside an opaque metal vessel and mode shape changes due to damage on an aluminum beam are also studied using the wireless permanent-magnet vibration sensing scheme.« less

Vibrational autoionization of state-selective jet-cooled methanethiol (CH 3SH) investigated with infrared + vacuum-ultraviolet photoionization

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

Xie, Min; Shen, Zhitao; Pratt, S. T.

Vibrational autoionization of Rydberg states provides key information about nonadiabatic processes above an ionization threshold. In this work, we employed time-of-flight mass detection of CH 3SH + to record vibrational-state selective photo-ionization efficiency (PIE) spectra of jet-cooled methanethiol (CH 3SH) on exciting CH 3SH to a specific vibrationally excited state with an infrared (IR) laser, followed by excitation with a tunable laser in the vacuum-ultraviolet (VUV) region for ionization. Autoionizing Rydberg states assigned to the ns, np, nd and nf series are identified. When IR light at 2601 (ν 3, SH stretching mode) and 2948 cm -1 (ν 2, CHmore » 3 symmetric stretching mode) was employed, the Rydberg series converged to the respective vibrationally excited (ν 3 and ν 2) states of CH 3SH +. When IR light at 3014 cm -1 (overlapped ν 1/ν 9, CH 3 antisymmetric stretching and CH 2 antisymmetric stretching modes) was employed, Rydberg series converging to two vibrationally excited states (ν 1 and ν 9) of CH 3SH + were observed. When IR light at 2867 cm -1 (2ν 10, overtone of CH 3 deformation mode) and 2892 cm -1 (2ν 4, overtone of CH 2 scissoring mode) was employed, both Δν = -1 and Δν = -2 ionization transitions were observed; there is evidence for direct ionization from the initial state into the CH 3SH + (ν 4 + = 1) continuum. In all observed IR-VUV-PIE spectra, the ns and nd series show intensity greater than the other Rydberg series, which is consistent with the fact that the highest-occupied molecular orbital of CH 3SH is a p-like lone pair orbital on the S atom. Finally, the quantum yields for autoionization of various vibrational excited states are discussed. Values of ν 1 = 3035, ν 2 = 2884, ν 3 = 2514, and ν 9 = 2936 cm -1 for CH 3SH + derived from the converged limits agree satisfactorily with values observed for Ar-tagged CH 3SH + at 3026, 2879, 2502, and 2933 cm -1.« less

Vibrational autoionization of state-selective jet-cooled methanethiol (CH 3SH) investigated with infrared + vacuum-ultraviolet photoionization

DOE PAGES

Xie, Min; Shen, Zhitao; Pratt, S. T.; ...

2017-10-24

Vibrational autoionization of Rydberg states provides key information about nonadiabatic processes above an ionization threshold. In this work, we employed time-of-flight mass detection of CH 3SH + to record vibrational-state selective photo-ionization efficiency (PIE) spectra of jet-cooled methanethiol (CH 3SH) on exciting CH 3SH to a specific vibrationally excited state with an infrared (IR) laser, followed by excitation with a tunable laser in the vacuum-ultraviolet (VUV) region for ionization. Autoionizing Rydberg states assigned to the ns, np, nd and nf series are identified. When IR light at 2601 (ν 3, SH stretching mode) and 2948 cm -1 (ν 2, CHmore » 3 symmetric stretching mode) was employed, the Rydberg series converged to the respective vibrationally excited (ν 3 and ν 2) states of CH 3SH +. When IR light at 3014 cm -1 (overlapped ν 1/ν 9, CH 3 antisymmetric stretching and CH 2 antisymmetric stretching modes) was employed, Rydberg series converging to two vibrationally excited states (ν 1 and ν 9) of CH 3SH + were observed. When IR light at 2867 cm -1 (2ν 10, overtone of CH 3 deformation mode) and 2892 cm -1 (2ν 4, overtone of CH 2 scissoring mode) was employed, both Δν = -1 and Δν = -2 ionization transitions were observed; there is evidence for direct ionization from the initial state into the CH 3SH + (ν 4 + = 1) continuum. In all observed IR-VUV-PIE spectra, the ns and nd series show intensity greater than the other Rydberg series, which is consistent with the fact that the highest-occupied molecular orbital of CH 3SH is a p-like lone pair orbital on the S atom. Finally, the quantum yields for autoionization of various vibrational excited states are discussed. Values of ν 1 = 3035, ν 2 = 2884, ν 3 = 2514, and ν 9 = 2936 cm -1 for CH 3SH + derived from the converged limits agree satisfactorily with values observed for Ar-tagged CH 3SH + at 3026, 2879, 2502, and 2933 cm -1.« less

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

Applications of free-electron lasers to measurements of energy transfer in biopolymers and materials

NASA Astrophysics Data System (ADS)

Edwards, Glenn S.; Johnson, J. B.; Kozub, John A.; Tribble, Jerri A.; Wagner, Katrina

1992-08-01

Free-electron lasers (FELs) provide tunable, pulsed radiation in the infrared. Using the FEL as a pump beam, we are investigating the mechanisms for energy transfer between localized vibrational modes and between vibrational modes and lattice or phonon modes. Either a laser-Raman system or a Fourier transform infrared (FTIR) spectrometer will serve as the probe beam, with the attribute of placing the burden of detection on two conventional spectroscopic techniques that circumvent the limited response of infrared detectors. More specifically, the Raman effect inelastically shifts an exciting laser line, typically a visible frequency, by the energy of the vibrational mode; however, the shifted Raman lines also lie in the visible, allowing for detection with highly efficient visible detectors. With regards to FTIR spectroscopy, the multiplex advantage yields a distinct benefit for infrared detector response. Our group is investigating intramolecular and intermolecular energy transfer processes in both biopolymers and more traditional materials. For example, alkali halides contain a number of defect types that effectively transfer energy in an intermolecular process. Similarly, the functioning of biopolymers depends on efficient intramolecular energy transfer. Understanding these mechanisms will enhance our ability to modify biopolymers and materials with applications to biology, medecine, and materials science.

Experimental and simulation characterisation of flexural vibration modes in unimorph ultrasound transducers.

PubMed

Eriksson, T J R; Ramadas, S N; Dixon, S M

2016-02-01

A unimorph flexural transducer design is proposed and tested with regard to mode shapes and frequencies. The transducers consist of a passive metal cap structure, and a thin piezoelectric disc, rigidly bonded to the inside. Extensive finite element (FE) modelling, and experimental 2D, time-resolved displacement measurements were done to characterise the transducers flexural properties, and to compare them to the analytical solutions of thin vibrating plates. Emphasis was put on characterising the passive layer of the unimorph structure, before bonding the piezoelectric element, to understand how the active element affects the behaviour of the flexing plate. A high power Nd:YAG laser was used to actuate the metal plate (non-contact), and the frequency content of the resulting displacement signal was analysed to identify the flexural modes. The non-axisymmetric modes, which are conventionally disregarded because of their unfavourable acoustic properties, were also taken into account. There was excellent agreement between the experimental results and the FE simulation data. There was good agreement with the analytical edge clamped plate model, but with some notable deviations, which have not previously been identified or commented upon. Specifically, the second axisymmetric mode is split into three separate modes, which is not explained by the traditional theory of vibrating plates. Crown Copyright © 2015. Published by Elsevier B.V. All rights reserved.

Ultrafast vibrational energy flow in water monomers in acetonitrile

NASA Astrophysics Data System (ADS)

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

2016-05-01

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

Cooperative triple-proton/hydrogen atom relay in 7-azaindole(CH3OH)2 in the gas phase: remarkable change in the reaction mechanism from vibrational-mode specific to statistical fashion with increasing internal energy.

PubMed

Sakota, Kenji; Inoue, Naomi; Komoto, Yusuke; Sekiya, Hiroshi

2007-05-31

The 7-azaindole-methanol 1:2 cluster [7AI(CH(3)OH)2] undergoes excited-state triple-proton/hydrogen atom transfer (ESTPT/HT) along the hydrogen-bonded network in the gas phase. The measurements of the resonance-enhanced multiphoton ionization (REMPI) spectra of 7AI(CH(3)OH)2-d(n) (n = 0-3), where subscript n indicates the number of deuterium, and the fluorescence excitation spectrum of 7AI(CH(3)OH)2-d(0) allowed us to investigate the ESTPT/HT dynamics. By comparing the intensity ratios of the vibronic bands between 7AI(CH(3)OH)2-d(0) and 7AI(CH(3)OH)2-d(3) in REMPI spectra, we obtained the lower limit of an acceleration factor (f(a)(low)) of 7AI(CH(3)OH)2-d(0), which is the ratio of the reaction rate for the excitation of a vibronic state to that of the zero-point state in S(1). The f(a)(low) values are 2.7 +/- 0.83 and 4.0 +/- 1.2 for an in-phase intermolecular stretching vibration (sigma(1)) and its overtone (2sigma(1)) observed at 181 cm(-1) and 359 cm(-1) in the excitation spectrum, respectively, while that of the vibration (nu(2)/sigma(1) or nu(3)/sigma(1)) at 228 cm(-1) is 1.1 +/- 0.83. Thus, vibrational-mode-specific ESTPT/HT occurs in the low-energy region (600 cm(-1)). The excitation of an intramolecular ring mode (nu(intra)) of 7AI at 744 cm(-1) substantially enhances the reaction rate (f(a)(low) = 4.4 +/- 0.98), but the increase of f(a)(low) is not prominent for the excitation of v(intra) + sigma(1) at 926 cm(-1) (f(a)(low) = 5.0 +/- 1.6), although the sigma(1) mode is excited. These results suggest that the ESTPT/HT reaction in 7AI(CH(3)OH)2-d(0) directly proceeds from the photoexcited states with the internal energy less than approximately 600 cm(-1), but it occurs from the isoenergetically vibrational-energy redistributed states when the internal energy is large. This shows a remarkable feature of ESTPT/HT in 7AI(CH(3)OH)2; the nature of the reaction mechanism changes from vibrational-mode specific to statistical fashion with increasing the internal energy. The hydrogen-bonded network in 7AI(CH(3)OH)2-d(0) is represented by a directed graph. This shows that ESTPT/HT is one of the simplest examples of cooperative phenomena.

Specific coupling between the 13-keto carbonyl and chlorin skeletal vibrational modes of synthetic 13 1- 18O-(un)labelled metallochlorophyll derivatives

NASA Astrophysics Data System (ADS)

Morishita, Hidetada; Tamiaki, Hitoshi

2009-03-01

Metal complexes of methyl 13 1- 18O-labelled pyropheophorbide- a1-M- 18O (M = Zn, Cu and Ni) were prepared by metallation of the 18O-labelled free base ( 1- 18O) and 18O-labelling of unlabelled nickel complex ( 1-Ni). The FT-IR spectra of 1-Zn and 1-Zn- 18O in CH 2Cl 2 showed that the 13-keto carbonyl stretching vibration mode moved to about a 30-cm -1 lower wavenumber by 18O-labelling of the 13 1-oxo moiety. In 1-Cu- 18O and 1-Ni- 18O, the 13-C dbnd 18O stretching modes were close to the highest-energy wavenumber mode of chlorin skeletal C-C/C-N vibrations at around 1650 cm -1 and they were coupled in CH 2Cl 2 to give two split IR bands (Fermi resonance). A similar coupling was observed in the resonance Raman scattering of 1-Ni- 18O in the solid state. The hydrogen-bonded 13-C dbnd 16O vibration mode of 1-Ni similarly coupled with the skeletal C-C/C-N mode in CCl 4 containing 1% (v/v) 1,1,1,3,3,3-hexafluoro-2-propanol, while such a coupling was not observed in a neat CCl 4 solution of 1-Ni possessing the 13-C dbnd 16O free from any interaction. The skeletal C-C/C-N band selectively coupled with the 13-C dbnd O, not with the 3-C dbnd O, when the difference in their peak maxima was less than 20 cm -1.

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

NASA Astrophysics Data System (ADS)

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

1996-10-01

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

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

NASA Astrophysics Data System (ADS)

Lin, Tian Ran; Zhang, Kai

2018-05-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

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

NASA Technical Reports Server (NTRS)

Carney, R. R.

1983-01-01

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

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

NASA Astrophysics Data System (ADS)

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

1999-12-01

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

Vibration characteristics of a steadily rotating slender ring

NASA Technical Reports Server (NTRS)

Lallman, F. J.

1980-01-01

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

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

PubMed

Foti, Giuseppe; Vázquez, Héctor

2018-06-07

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

Site-Specific Infrared Probes of Proteins

PubMed Central

Ma, Jianqiang; Pazos, Ileana M.; Zhang, Wenkai; Culik, Robert M.; Gai, Feng

2015-01-01

Infrared spectroscopy has played an instrumental role in studying a wide variety of biological questions. However, in many cases it is impossible or difficult to rely on the intrinsic vibrational modes of biological molecules of interest, such as proteins, to reveal structural and/or environmental information in a site-specific manner. To overcome this limitation, many recent efforts have been dedicated to the development and application of various extrinsic vibrational probes that can be incorporated into biological molecules and used to site-specifically interrogate their structural and/or environmental properties. In this Review, we highlight some recent advancements of this rapidly growing research area. PMID:25580624

Efficient vibration mode analysis of aircraft with multiple external store configurations

NASA Technical Reports Server (NTRS)

Karpel, M.

1988-01-01

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

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

NASA Astrophysics Data System (ADS)

Hoshina, Hiromichi; Ishii, Shinya; Otani, Chiko

2014-07-01

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

Engineering the vibrational coherence of vision into a synthetic molecular device.

PubMed

Gueye, Moussa; Manathunga, Madushanka; Agathangelou, Damianos; Orozco, Yoelvis; Paolino, Marco; Fusi, Stefania; Haacke, Stefan; Olivucci, Massimo; Léonard, Jérémie

2018-01-22

The light-induced double-bond isomerization of the visual pigment rhodopsin operates a molecular-level optomechanical energy transduction, which triggers a crucial protein structure change. In fact, rhodopsin isomerization occurs according to a unique, ultrafast mechanism that preserves mode-specific vibrational coherence all the way from the reactant excited state to the primary photoproduct ground state. The engineering of such an energy-funnelling function in synthetic compounds would pave the way towards biomimetic molecular machines capable of achieving optimum light-to-mechanical energy conversion. Here we use resonance and off-resonance vibrational coherence spectroscopy to demonstrate that a rhodopsin-like isomerization operates in a biomimetic molecular switch in solution. Furthermore, by using quantum chemical simulations, we show why the observed coherent nuclear motion critically depends on minor chemical modifications capable to induce specific geometric and electronic effects. This finding provides a strategy for engineering vibrationally coherent motions in other synthetic systems.

Preferential vibrational excitation in microwave nitrogen plasma assessed by Raman scattering

NASA Astrophysics Data System (ADS)

Gatti, N.; Ponduri, S.; Peeters, F. J. J.; van den Bekerom, D. C. M.; Minea, T.; Tosi, P.; van de Sanden, M. C. M.; van Rooij, G. J.

2018-05-01

Vibrational activation of N2 molecules in a flowing microwave plasma is investigated in the context of utilising electrical energy for chemical conversion. Spatial profiles of rotational (T r ) and vibrational (T v ) temperatures are measured by Raman scattering. Maximum values of T r = 3500 K and T v = 6000 K were observed in the centre of the plasma at low pressure (50 mbar). A detailed quantification of the local energy content shows how the strong non-equilibrium character of low pressure discharges compares with a closer-to-equilibrium energy distribution at higher pressures. Measurements performed downstream of the plasma display the ability of the microwave flowing reactor to deliver up to 48% of the specific energy input (SEI) into internal degrees of freedom of the gas molecules. Specifically, 23% of the SEI is loaded into the vibrational mode, which is potentially available to enhance chemical reactivity of endothermic reactions.

Site-specific vibrational dynamics of the CD3ζ membrane peptide using heterodyned two-dimensional infrared photon echo spectroscopy

NASA Astrophysics Data System (ADS)

Mukherjee, Prabuddha; Krummel, Amber T.; Fulmer, Eric C.; Kass, Itamar; Arkin, Isaiah T.; Zanni, Martin T.

2004-06-01

Heterodyned two-dimensional infrared (2D IR) spectroscopy has been used to study the amide I vibrational dynamics of a 27-residue peptide in lipid vesicles that encompasses the transmembrane domain of the T-cell receptor CD3ζ. Using 1-13C=18O isotope labeling, the amide I mode of the 49-Leucine residue was spectroscopically isolated and the homogeneous and inhomogeneous linewidths of this mode were measured by fitting the 2D IR spectrum collected with a photon echo pulse sequence. The pure dephasing and inhomogeneous linewidths are 2 and 32 cm-1, respectively. The population relaxation time of the amide I band was measured with a transient grating, and it contributes 9 cm-1 to the linewidth. Comparison of the 49-Leucine amide I mode and the amide I band of the entire CD3ζ peptide reveals that the vibrational dynamics are not uniform along the length of the peptide. Possible origins for the large amount of inhomogeneity present at the 49-Leucine site are discussed.

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.

Mode-Specific SN2 Reaction Dynamics.

PubMed

Wang, Yan; Song, Hongwei; Szabó, István; Czakó, Gábor; Guo, Hua; Yang, Minghui

2016-09-01

Despite its importance in chemistry, the microscopic dynamics of bimolecular nucleophilic substitution (SN2) reactions is still not completely elucidated. In this publication, the dynamics of a prototypical SN2 reaction (F(-) + CH3Cl → CH3F + Cl(-)) is investigated using a high-dimensional quantum mechanical model on an accurate potential energy surface (PES) and further analyzed by quasi-classical trajectories on the same PES. While the indirect mechanism dominates at low collision energies, the direct mechanism makes a significant contribution. The reactivity is found to depend on the specific reactant vibrational mode excitation. The mode specificity, which is more prevalent in the direct reaction, is rationalized by a transition-state-based model.

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

ERIC Educational Resources Information Center

Dunn, Janette L.

2010-01-01

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

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

PubMed

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

2016-03-21

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

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

PubMed

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

2012-11-28

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

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

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

Pirandola, Stefano; Mancini, Stefano; Vitali, David

2003-12-01

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

Two-dimensional vibrational-electronic spectroscopy

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

Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.

2015-10-21

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE)more » to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (ν{sub CN}) and either a ligand-to-metal charge transfer transition ([Fe{sup III}(CN){sub 6}]{sup 3−} dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN){sub 5}Fe{sup II}CNRu{sup III}(NH{sub 3}){sub 5}]{sup −} dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific ν{sub CN} modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.« less

Coherent two-dimensional terahertz-terahertz-Raman spectroscopy.

PubMed

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

2016-06-21

We present 2D terahertz-terahertz-Raman (2D TTR) spectroscopy, the first technique, to our knowledge, to interrogate a liquid with multiple pulses of terahertz (THz) light. This hybrid approach isolates nonlinear signatures in isotropic media, and is sensitive to the coupling and anharmonicity of thermally activated THz modes that play a central role in liquid-phase chemistry. Specifically, by varying the timing between two intense THz pulses, we control the orientational alignment of molecules in a liquid, and nonlinearly excite vibrational coherences. A comparison of experimental and simulated 2D TTR spectra of bromoform (CHBr3), carbon tetrachloride (CCl4), and dibromodichloromethane (CBr2Cl2) shows previously unobserved off-diagonal anharmonic coupling between thermally populated vibrational modes.

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Long-range monostatic remote sensing of geomaterial structure weak vibrations

NASA Astrophysics Data System (ADS)

Heifetz, Alexander; Bakhtiari, Sasan; Gopalsami, Nachappa; Elmer, Thomas W.; Mukherjee, Souvik

2018-04-01

We study analytically and numerically signal sensitivity in remote sensing measurements of weak mechanical vibration of structures made of typical construction geomaterials, such as concrete. The analysis includes considerations of electromagnetic beam atmospheric absorption, reflection, scattering, diffraction and losses. Comparison is made between electromagnetic frequencies of 35GHz (Ka-band), 94GHz (W-band) and 260GHz (WR-3 waveguide band), corresponding to atmospheric transparency windows of the electromagnetic spectrum. Numerical simulations indicate that 94GHz frequency is optimal in terms of signal sensitivity and specificity for long-distance (>1.5km) sensing of weak multi-mode vibrations.

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

NASA Astrophysics Data System (ADS)

Okabe, Seiji; Ishigaki, Yusuke; Omura, Takeshi

2018-04-01

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

Enhancement to Non-Contacting Stress Measurement of Blade Vibration Frequency

NASA Technical Reports Server (NTRS)

Platt, Michael; Jagodnik, John

2011-01-01

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

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

NASA Astrophysics Data System (ADS)

Wang, Daming; Pan, Yabing

2017-04-01

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

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

NASA Astrophysics Data System (ADS)

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

2008-03-01

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

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

NASA Astrophysics Data System (ADS)

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

2012-12-01

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

q-deformed Einstein's model to describe specific heat of solid

NASA Astrophysics Data System (ADS)

Guha, Atanu; Das, Prasanta Kumar

2018-04-01

Realistic phenomena can be described more appropriately using generalized canonical ensemble, with proper parameter sets involved. We have generalized the Einstein's theory for specific heat of solid in Tsallis statistics, where the temperature fluctuation is introduced into the theory via the fluctuation parameter q. At low temperature the Einstein's curve of the specific heat in the nonextensive Tsallis scenario exactly lies on the experimental data points. Consequently this q-modified Einstein's curve is found to be overlapping with the one predicted by Debye. Considering only the temperature fluctuation effect(even without considering more than one mode of vibration is being triggered) we found that the CV vs T curve is as good as obtained by considering the different modes of vibration as suggested by Debye. Generalizing the Einstein's theory in Tsallis statistics we found that a unique value of the Einstein temperature θE along with a temperature dependent deformation parameter q(T) , can well describe the phenomena of specific heat of solid i.e. the theory is equivalent to Debye's theory with a temperature dependent θD.

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

NASA Astrophysics Data System (ADS)

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

2015-06-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

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

PubMed

Zhang, Ping; Li, Juan; Mo, Yuxiang

2007-09-06

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

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

NASA Astrophysics Data System (ADS)

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

2001-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2017-07-01

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

Unravelling the mechanisms of vibrational relaxation in solution† †All experimental data are archived in the University of Bristol's Research Data Storage Facility (DOI: 10.5523/bris.2vk036f35m5aq2dnlb79c0wcsh). ‡ ‡Electronic supplementary information (ESI) available: Further discussion of spectral lineshapes, concentration dependence of transient absorption data, theoretical calculations, IR-pump IR-probe spectra, transient absorption spectra including animation of spectra. See DOI: 10.1039/c6sc05234g Click here for additional data file. Click here for additional data file.

PubMed Central

Grubb, Michael P.; Coulter, Philip M.; Marroux, Hugo J. B.

2017-01-01

We present a systematic study of the mode-specific vibrational relaxation of NO2 in six weakly-interacting solvents (perfluorohexane, perfluoromethylcyclohexane, perfluorodecalin, carbon tetrachloride, chloroform, and d-chloroform), chosen to elucidate the dominant energy transfer mechanisms in the solution phase. Broadband transient vibrational absorption spectroscopy has allowed us to extract quantum state-resolved relaxation dynamics of the two distinct NO2 fragments produced from the 340 nm photolysis of N2O4 → NO2(X) + NO2(A) and their separate paths to thermal equilibrium. Distinct relaxation pathways are observed for the NO2 bending and stretching modes, even at energies as high as 7000 cm–1 above the potential minimum. Vibrational energy transfer is governed by different interaction mechanisms in the various solvent environments, and proceeds with timescales ranging from 20–1100 ps. NO2 relaxation rates in the perfluorocarbon solvents are identical despite differences in acceptor mode state densities, infrared absorption cross sections, and local solvent structure. Vibrational energy is shown to be transferred to non-vibrational solvent degrees of freedom (V-T) through impulsive collisions with the perfluorocarbon molecules. Conversely, NO2 relaxation in chlorinated solvents is reliant on vibrational resonances (V-V) while V-T energy transfer is inefficient and thermal excitation of the surrounding solvent molecules inhibits faster vibrational relaxation through direct complexation. Intramolecular vibrational redistribution allows the symmetric stretch of NO2 to act as a gateway for antisymmetric stretch energy to exit the molecule. This study establishes an unprecedented level of detail for the cooling dynamics of a solvated small molecule, and provides a benchmark system for future theoretical studies of vibrational relaxation processes in solution. PMID:28451375

Polariton condensation with saturable molecules dressed by vibrational modes

DOE PAGES

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

2014-02-01

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

Vibration mode imaging.

PubMed

Zhang, Xiaoming; Zeraati, Mohammad; Kinnick, Randall R; Greenleaf, James F; Fatemi, Mostafa

2007-06-01

A new method for imaging the vibration mode of an object is investigated. The radiation force of ultrasound is used to scan the object at a resonant frequency of the object. The vibration of the object is measured by laser and the resulting acoustic emission from the object is measured by a hydrophone. It is shown that the measured signal is proportional to the value of the mode shape at the focal point of the ultrasound beam. Experimental studies are carried out on a mechanical heart valve and arterial phantoms. The mode images on the valve are made by the hydrophone measurement and confirmed by finite-element method simulations. Compared with conventional B-scan imaging on arterial phantoms, the mode imaging can show not only the interface of the artery and the gelatin, but also the vibration modes of the artery. The images taken on the phantom surface suggest that an image of an interior artery can be made by vibration measurements on the surface of the body. However, the image of the artery can be improved if the vibration of the artery is measured directly. Imaging of the structure in the gelatin or tissue can be enhanced by small bubbles and contrast agents.

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

PubMed

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

2012-11-05

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

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

PubMed

Kaeding, T S

2015-06-01

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

A user's guide to the SUDAN computer program for determining the vibration modes of structural systems. Ph.D. Thesis - Case Western Reserve Univ., Jun. 1963

NASA Technical Reports Server (NTRS)

Kvaternik, R. G.; Durling, B. J.

1978-01-01

The use of the SUDAN computer program for analyzing structural systems for their natural modes and frequencies of vibration is described. SUDAN is intended for structures which can be represented as an equivalent system of beam, spring, and rigid-body substructures. User-written constraint equations are used to analytically join the mass and stiffness matrices of the substructures to form the mass and stiffness matrices of the complete structure from which all the frequencies and modes of the system are determined. The SUDAN program can treat the case in which both the mass and stiffness matrices of the coupled system may be singular simultaneously. A general description of the FORTRAN IV program is given, the computer hardware and software specifications are indicated, and the input required by the program is described.

Vibration characteristics and damage detection in a suspension bridge

NASA Astrophysics Data System (ADS)

Wickramasinghe, Wasanthi R.; Thambiratnam, David P.; Chan, Tommy H. T.; Nguyen, Theanh

2016-08-01

Suspension bridges are flexible and vibration sensitive structures that exhibit complex and multi-modal vibration. Due to this, the usual vibration based methods could face a challenge when used for damage detection in these structures. This paper develops and applies a mode shape component specific damage index (DI) to detect and locate damage in a suspension bridge with pre-tensioned cables. This is important as suspension bridges are large structures and damage in them during their long service lives could easily go un-noticed. The capability of the proposed vibration based DI is demonstrated through its application to detect and locate single and multiple damages with varied locations and severity in the cables of the suspension bridge. The outcome of this research will enhance the safety and performance of these bridges which play an important role in the transport network.

Study of vibrational modes and specific heat of wurtzite phase of BN

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

Singh, Daljit, E-mail: daljit.jt@gmail.com; Sinha, M. M.

2016-05-06

In these days of nanotechnology the materials like BN is of utmost importance as in hexagonal phase it is among hardest materials. The phonon mode study of the materials is most important factor to find structural and thermodynamcal properties. To study the phonons de launey angular force (DAF) constant model is best suited as it involves many particle interactions. Therefore in this presentation we have studied the lattice dynamical properties and specific heat of BN in wurtzite phase using DAF model. The obtained results are in excellent agreement with existing results.

Kinetic theory for DNA melting with vibrational entropy

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Modelling excitonic-energy transfer in light-harvesting complexes

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

Kramer, Tobias; Kreisbeck, Christoph

The theoretical and experimental study of energy transfer in photosynthesis has revealed an interesting transport regime, which lies at the borderline between classical transport dynamics and quantum-mechanical interference effects. Dissipation is caused by the coupling of electronic degrees of freedom to vibrational modes and leads to a directional energy transfer from the antenna complex to the target reaction-center. The dissipative driving is robust and does not rely on fine-tuning of specific vibrational modes. For the parameter regime encountered in the biological systems new theoretical tools are required to directly compare theoretical results with experimental spectroscopy data. The calculations require tomore » utilize massively parallel graphics processor units (GPUs) for efficient and exact computations.« less

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

NASA Technical Reports Server (NTRS)

Mei, Chuh; Shen, Mo-How

1987-01-01

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

Cyclodextrin-complexation effects on the low-frequency vibrational dynamics of ibuprofen by combined inelastic light and neutron scattering experiments.

PubMed

Crupi, Vincenza; Fontana, Aldo; Giarola, Marco; Guella, Graziano; Majolino, Domenico; Mancini, Ines; Mariotto, Gino; Paciaroni, Alessandro; Rossi, Barbara; Venuti, Valentina

2013-04-11

The effect of the inclusion into cyclodextrins (CD) cavity on the low-frequency vibrational dynamics of the anti-inflammatory drug ibuprofen (IBP) is here investigated by using Raman and inelastic neutron scattering (INS) experiments. The differences observed in the frequency regime 0-100 cm(-1) between the vibrational modes of uncomplexed racemic and enantiomeric IBP are discussed on the basis of comparison with the quantum chemical computation results, taking into account the distinct symmetry properties of the molecules involved in the formation of the host-guest complex. Subsequently, the inspection of the same frequency range in the spectra of pure host methyl-β-CD and its IBP-inclusion complexes allows one to identify significant modifications in the vibrational dynamics of the guest molecule after their confinement into CD cavity. The experimental Raman and neutron spectra and the derived Raman coupling function C(R)(ω) show that the complexation process gives rise to a complete amorphization of the drug, as well as to a partial hindering, in the vibrational dynamics of complexes, of the modes between 50 and 150 cm(-1) attributed to CD molecule. The comparison between the Raman and neutron spectra of free and complexed IBP in the energy range of the Boson peak (BP) gives evidence that the dynamics related to this specific vibrational feature is sensitive to complexation phenomena.

New Method to Study the Vibrational Modes of Biomolecules in the Terahertz Range Based on a Single-Stage Raman Spectrometer.

PubMed

Kalanoor, Basanth S; Ronen, Maria; Oren, Ziv; Gerber, Doron; Tischler, Yaakov R

2017-03-31

The low-frequency vibrational (LFV) modes of biomolecules reflect specific intramolecular and intermolecular thermally induced fluctuations that are driven by external perturbations, such as ligand binding, protein interaction, electron transfer, and enzymatic activity. Large efforts have been invested over the years to develop methods to access the LFV modes due to their importance in the studies of the mechanisms and biological functions of biomolecules. Here, we present a method to measure the LFV modes of biomolecules based on Raman spectroscopy that combines volume holographic filters with a single-stage spectrometer, to obtain high signal-to-noise-ratio spectra in short acquisition times. We show that this method enables LFV mode characterization of biomolecules even in a hydrated environment. The measured spectra exhibit distinct features originating from intra- and/or intermolecular collective motion and lattice modes. The observed modes are highly sensitive to the overall structure, size, long-range order, and configuration of the molecules, as well as to their environment. Thus, the LFV Raman spectrum acts as a fingerprint of the molecular structure and conformational state of a biomolecule. The comprehensive method we present here is widely applicable, thus enabling high-throughput study of LFV modes of biomolecules.

Vibrational Softening of a Protein on Ligand Binding

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

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

2011-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2002-05-01

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

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

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

NONE

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

Electrostatic spring softening in redundant degree of freedom resonators

NASA Technical Reports Server (NTRS)

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

2004-01-01

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

Use of piezoelectric dampers for improving the feel of golf clubs

NASA Astrophysics Data System (ADS)

Bianchini, Emanuele; Spangler, Ronald L., Jr.; Pandell, Tracy

1999-06-01

Several sports are based upon a tool (club, bat, stick) striking an object (ball, puck) across a field of play. Anytime two structures collide, vibration is created by the impact of the two. The impact of the objects excites the structural modes of the tool, creating a vibration that can be felt by the player, especially if the hit is not at a `sweet spot'. Vibration adversely affects both feel and performance. This paper explains how piezoelectric dampers were developed to reduce vibration and improve the feel of ball-impact sporting goods such as golf clubs. The paper describes how the dynamic characteristics of a golf club were calculated, at first in the free-free condition, and then during its operation conditions (the swing of the club, and the impact with the ball). The dynamic characteristics were used to develop a damper that addressed a specific, or multiple, modes of interest. The damper development and testing are detailed in this paper. Both objective laboratory tests and subjective player tests were performed to evaluate the effectiveness of the piezoelectric dampers. The results of the tests, along with published medical data on the sensitivity of the human body, were used to draw a correlation between human feel and vibration reduction.

Franck-Condon fingerprinting of vibration-tunneling spectra.

PubMed

Berrios, Eduardo; Sundaradevan, Praveen; Gruebele, Martin

2013-08-15

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

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

PubMed

Góbi, Sándor; Magyarfalvi, Gábor; Tarczay, György

2015-09-01

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

Modelling and characterisation of a ultrasound-actuated needle for improved visibility in ultrasound-guided regional anaesthesia and tissue biopsy.

PubMed

Kuang, Y; Hilgers, A; Sadiq, M; Cochran, S; Corner, G; Huang, Z

2016-07-01

Clear needle visualisation is recognised as an unmet need for ultrasound guided percutaneous needle procedures including regional anaesthesia and tissue biopsy. With inadequate needle visibility, these procedures may result in serious complications or a failed operation. This paper reports analysis of the modal behaviour of a previously proposed ultrasound-actuated needle configuration, which may overcome this problem by improving needle visibility in colour Doppler imaging. It uses a piezoelectric transducer to actuate longitudinal resonant modes in needles (outer diameter 0.8-1.2mm, length>65mm). The factors that affect the needle's vibration mode are identified, including the needle length, the transducer's resonance frequency and the gripping position. Their effects are investigated using finite element modelling, with the conclusions validated experimentally. The actuated needle was inserted into porcine tissue up to 30mm depth and its visibility was observed under colour Doppler imaging. The piezoelectric transducer is able to generate longitudinal vibration with peak-to-peak amplitude up to 4μm at the needle tip with an actuating voltage of 20Vpp. Actuated in longitudinal vibration modes (distal mode at 27.6kHz and transducer mode at 42.2kHz) with a drive amplitude of 12-14Vpp, a 120mm needle is delineated as a coloured line in colour Doppler images, with both needle tip and shaft visualised. The improved needle visibility is maintained while the needle is advanced into the tissue, thus allowing tracking of the needle position in real time. Moreover, the needle tip is highlighted by strong coloured artefacts around the actuated needle generated by its flexural vibration. A limitation of the technique is that the transducer mode requires needles of specific lengths so that the needle's resonance frequency matches the transducer. This may restrict the choice of needle lengths in clinical applications. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Can Internal Conversion BE Controlled by Mode-Specific Vibrational Excitation in Polyatomic Molecules

NASA Astrophysics Data System (ADS)

Portnov, Alexander; Epshtein, Michael; Bar, Ilana

2017-06-01

Nonadiabatic processes, dominated by dynamic passage of reactive fluxes through conical intersections (CIs) are considered to be appealing means for manipulating reaction paths. One approach that is considered to be effective in controlling the course of dissociation processes is the selective excitation of vibrational modes containing a considerable component of motion. Here, we have chosen to study the predissociation of the model test molecule, methylamine and its deuterated isotopologues, excited to well-characterized quantum states on the first excited electronic state, S_{1}, by following the N-H(D) bond fission dynamics through sensitive H(D) photofragment probing. The branching ratios between slow and fast H(D) photofragments, the internal energies of their counter radical photofragments and the anisotropy parameters for fast H photofragments, confirm correlated anomalies for predissociation initiated from specific rovibronic states, reflecting the existence of a dynamic resonance in each molecule. This resonance strongly depends on the energy of the initially excited rovibronic states, the evolving vibrational mode on the repulsive S_{1} part during N-H(D) bond elongation, and the manipulated passage through the CI that leads to radicals excited with C-N-H(D) bending and preferential perpendicular bond breaking, relative to the photolyzing laser polarization, in molecules containing the NH_{2} group. The indicated resonance plays an important role in the bifurcation dynamics at the CI and can be foreseen to exist in other photoinitiated processes and to control their outcome.

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

PubMed

Huang, Yihua; Huang, Wei

2010-12-01

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

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.

Correlation of atomic packing with the boson peak in amorphous alloys

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

Yang, W. M.; Key Laboratory of Magnetic Materials and Devices, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201; School of Materials Science and Engineering, Southeast University, Nanjing 211189

2014-09-28

Boson peaks (BP) have been observed from phonon specific heats in 10 studied amorphous alloys. Two Einstein-type vibration modes were proposed in this work and all data can be fitted well. By measuring and analyzing local atomic structures of studied amorphous alloys and 56 reported amorphous alloys, it is found that (a) the BP originates from local harmonic vibration modes associated with the lengths of short-range order (SRO) and medium-range order (MRO) in amorphous alloys, and (b) the atomic packing in amorphous alloys follows a universal scaling law, i.e., the ratios of SRO and MRO lengths to solvent atomic diametermore » are 3 and 7, respectively, which exact match with length ratios of BP vibration frequencies to Debye frequency for the studied amorphous alloys. This finding provides a new perspective for atomic packing in amorphous materials, and has significant implications for quantitative description of the local atomic orders and understanding the structure-property relationship.« less

Propulsion Health Monitoring for Enhanced Safety

NASA Technical Reports Server (NTRS)

Butz, Mark G.; Rodriguez, Hector M.

2003-01-01

This report presents the results of the NASA contract Propulsion System Health Management for Enhanced Safety performed by General Electric Aircraft Engines (GE AE), General Electric Global Research (GE GR), and Pennsylvania State University Applied Research Laboratory (PSU ARL) under the NASA Aviation Safety Program. This activity supports the overall goal of enhanced civil aviation safety through a reduction in the occurrence of safety-significant propulsion system malfunctions. Specific objectives are to develop and demonstrate vibration diagnostics techniques for the on-line detection of turbine rotor disk cracks, and model-based fault tolerant control techniques for the prevention and mitigation of in-flight engine shutdown, surge/stall, and flameout events. The disk crack detection work was performed by GE GR which focused on a radial-mode vibration monitoring technique, and PSU ARL which focused on a torsional-mode vibration monitoring technique. GE AE performed the Model-Based Fault Tolerant Control work which focused on the development of analytical techniques for detecting, isolating, and accommodating gas-path faults.

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

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

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

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.

Adsorbate hopping via vibrational-mode coupling induced by femtosecond laser pulses

NASA Astrophysics Data System (ADS)

Ueba, H.; Hayashi, M.; Paulsson, M.; Persson, B. N. J.

2008-09-01

We study the heat transfer from femtosecond laser-heated hot electrons in a metal to adsorbates in the presence of vibrational-mode coupling. The theory is successfully applied to the experimental result of atomic oxygen hopping on a vicinal Pt(111) surface. The effective friction coupling between hot electrons and the vibrational mode relevant to the hopping motion depends on the transient temperature of the partner mode excited by hot electrons. The calculated two-pulse correlation and fluence dependence of the hopping probability reproduce the experimental results, which were previously analyzed using the hot-electron temperature (Te) -dependent friction ηa(Te) in a conventional heat transfer equation. A possible elementary process behind such a hypothetic modeling using ηa(Te) is discussed in terms of an indirect heating of the vibrational mode for hopping at the surface.

Active damping of modal vibrations by force apportioning

NASA Technical Reports Server (NTRS)

Hallauer, W. L., Jr.

1980-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2009-09-01

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

Machine fault feature extraction based on intrinsic mode functions

NASA Astrophysics Data System (ADS)

Fan, Xianfeng; Zuo, Ming J.

2008-04-01

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

Controlling coupled bending-twisting vibrations of anisotropic composite wing

NASA Astrophysics Data System (ADS)

Ryabov, Victor; Yartsev, Boris

2018-05-01

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

Analysis of the vibration modes of piezoelectric circular microdiaphragms

NASA Astrophysics Data System (ADS)

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

2010-08-01

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

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

NASA Astrophysics Data System (ADS)

Batta, George R.; Chen, Anning

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

Coherent coupling of molecular resonators with a microcavity mode

NASA Astrophysics Data System (ADS)

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

2015-01-01

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

Comparative study of various normal mode analysis techniques based on partial Hessians.

PubMed

Ghysels, An; Van Speybroeck, Veronique; Pauwels, Ewald; Catak, Saron; Brooks, Bernard R; Van Neck, Dimitri; Waroquier, Michel

2010-04-15

Standard normal mode analysis becomes problematic for complex molecular systems, as a result of both the high computational cost and the excessive amount of information when the full Hessian matrix is used. Several partial Hessian methods have been proposed in the literature, yielding approximate normal modes. These methods aim at reducing the computational load and/or calculating only the relevant normal modes of interest in a specific application. Each method has its own (dis)advantages and application field but guidelines for the most suitable choice are lacking. We have investigated several partial Hessian methods, including the Partial Hessian Vibrational Analysis (PHVA), the Mobile Block Hessian (MBH), and the Vibrational Subsystem Analysis (VSA). In this article, we focus on the benefits and drawbacks of these methods, in terms of the reproduction of localized modes, collective modes, and the performance in partially optimized structures. We find that the PHVA is suitable for describing localized modes, that the MBH not only reproduces localized and global modes but also serves as an analysis tool of the spectrum, and that the VSA is mostly useful for the reproduction of the low frequency spectrum. These guidelines are illustrated with the reproduction of the localized amine-stretch, the spectrum of quinine and a bis-cinchona derivative, and the low frequency modes of the LAO binding protein. 2009 Wiley Periodicals, Inc.

Comparative Study of Various Normal Mode Analysis Techniques Based on Partial Hessians

PubMed Central

GHYSELS, AN; VAN SPEYBROECK, VERONIQUE; PAUWELS, EWALD; CATAK, SARON; BROOKS, BERNARD R.; VAN NECK, DIMITRI; WAROQUIER, MICHEL

2014-01-01

Standard normal mode analysis becomes problematic for complex molecular systems, as a result of both the high computational cost and the excessive amount of information when the full Hessian matrix is used. Several partial Hessian methods have been proposed in the literature, yielding approximate normal modes. These methods aim at reducing the computational load and/or calculating only the relevant normal modes of interest in a specific application. Each method has its own (dis)advantages and application field but guidelines for the most suitable choice are lacking. We have investigated several partial Hessian methods, including the Partial Hessian Vibrational Analysis (PHVA), the Mobile Block Hessian (MBH), and the Vibrational Subsystem Analysis (VSA). In this article, we focus on the benefits and drawbacks of these methods, in terms of the reproduction of localized modes, collective modes, and the performance in partially optimized structures. We find that the PHVA is suitable for describing localized modes, that the MBH not only reproduces localized and global modes but also serves as an analysis tool of the spectrum, and that the VSA is mostly useful for the reproduction of the low frequency spectrum. These guidelines are illustrated with the reproduction of the localized amine-stretch, the spectrum of quinine and a bis-cinchona derivative, and the low frequency modes of the LAO binding protein. PMID:19813181

Raman intensity and vibrational modes of armchair CNTs

NASA Astrophysics Data System (ADS)

Hur, Jaewoong; Stuart, Steven J.

2017-07-01

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

ULTRAFAST CHEMISTRY: Using Time-Resolved Vibrational Spectroscopy for Interrogation of Structural Dynamics

NASA Astrophysics Data System (ADS)

Nibbering, Erik T. J.; Fidder, Henk; Pines, Ehud

2005-05-01

Time-resolved infrared (IR) and Raman spectroscopy elucidates molecular structure evolution during ultrafast chemical reactions. Following vibrational marker modes in real time provides direct insight into the structural dynamics, as is evidenced in studies on intramolecular hydrogen transfer, bimolecular proton transfer, electron transfer, hydrogen bonding during solvation dynamics, bond fission in organometallic compounds and heme proteins, cis-trans isomerization in retinal proteins, and transformations in photochromic switch pairs. Femtosecond IR spectroscopy monitors the site-specific interactions in hydrogen bonds. Conversion between excited electronic states can be followed for intramolecular electron transfer by inspection of the fingerprint IR- or Raman-active vibrations in conjunction with quantum chemical calculations. Excess internal vibrational energy, generated either by optical excitation or by internal conversion from the electronic excited state to the ground state, is observable through transient frequency shifts of IR-active vibrations and through nonequilibrium populations as deduced by Raman resonances.

Comparative study of cluster Ag17Cu2 by instantaneous normal mode analysis and by isothermal Brownian-type molecular dynamics simulation.

PubMed

Tang, Ping-Han; Wu, Ten-Ming; Yen, Tsung-Wen; Lai, S K; Hsu, P J

2011-09-07

We perform isothermal Brownian-type molecular dynamics simulations to obtain the velocity autocorrelation function and its time Fourier-transformed power spectral density for the metallic cluster Ag(17)Cu(2). The temperature dependences of these dynamical quantities from T = 0 to 1500 K were examined and across this temperature range the cluster melting temperature T(m), which we define to be the principal maximum position of the specific heat is determined. The instantaneous normal mode analysis is then used to dissect the cluster dynamics by calculating the vibrational instantaneous normal mode density of states and hence its frequency integrated value I(j) which is an ensemble average of all vibrational projection operators for the jth atom in the cluster. In addition to comparing the results with simulation data, we look more closely at the entities I(j) of all atoms using the point group symmetry and diagnose their temperature variations. We find that I(j) exhibit features that may be used to deduce T(m), which turns out to agree very well with those inferred from the power spectral density and specific heat. © 2011 American Institute of Physics

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

PubMed

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

2011-05-12

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

Acoustic Mode Hybridization in a Single Dimer of Gold Nanoparticles.

PubMed

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

2018-06-13

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

Surface vibrational modes in disk-shaped resonators.

PubMed

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

2014-03-01

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

Anomalous vibrational properties in the continuum limit of glasses

NASA Astrophysics Data System (ADS)

Shimada, Masanari; Mizuno, Hideyuki; Ikeda, Atsushi

2018-02-01

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

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

NASA Astrophysics Data System (ADS)

Majid, Abdul; Bibi, Maryam

2017-04-01

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

The use of normal forms for analysing nonlinear mechanical vibrations

PubMed Central

Neild, Simon A.; Champneys, Alan R.; Wagg, David J.; Hill, Thomas L.; Cammarano, Andrea

2015-01-01

A historical introduction is given of the theory of normal forms for simplifying nonlinear dynamical systems close to resonances or bifurcation points. The specific focus is on mechanical vibration problems, described by finite degree-of-freedom second-order-in-time differential equations. A recent variant of the normal form method, that respects the specific structure of such models, is recalled. It is shown how this method can be placed within the context of the general theory of normal forms provided the damping and forcing terms are treated as unfolding parameters. The approach is contrasted to the alternative theory of nonlinear normal modes (NNMs) which is argued to be problematic in the presence of damping. The efficacy of the normal form method is illustrated on a model of the vibration of a taut cable, which is geometrically nonlinear. It is shown how the method is able to accurately predict NNM shapes and their bifurcations. PMID:26303917

Vibrational modes in thymine molecule from an ab initio MO calculation

NASA Astrophysics Data System (ADS)

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

1997-03-01

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

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

PubMed

Stingel, Ashley M; Petersen, Poul B

2018-03-15

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

Calibration of piezoelectric RL shunts with explicit residual mode correction

NASA Astrophysics Data System (ADS)

Høgsberg, Jan; Krenk, Steen

2017-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Picosecond ultrasonics study of the vibrational modes of a nanostructure

NASA Astrophysics Data System (ADS)

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

2002-03-01

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

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

NASA Astrophysics Data System (ADS)

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

2002-11-01

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

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

PubMed

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

2004-09-15

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

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

NASA Astrophysics Data System (ADS)

Joo, Taiha; Albrecht, A. C.

1993-06-01

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

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

PubMed

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

2015-04-01

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

Footbridge system identification using wireless inertial measurement units for force and response measurements

NASA Astrophysics Data System (ADS)

Brownjohn, James Mark William; Bocian, Mateusz; Hester, David; Quattrone, Antonino; Hudson, William; Moore, Daniel; Goh, Sushma; Lim, Meng Sun

2016-12-01

With the main focus on safety, design of structures for vibration serviceability is often overlooked or mismanaged, resulting in some high profile structures failing publicly to perform adequately under human dynamic loading due to walking, running or jumping. A standard tool to inform better design, prove fitness for purpose before entering service and design retrofits is modal testing, a procedure that typically involves acceleration measurements using an array of wired sensors and force generation using a mechanical shaker. A critical but often overlooked aspect is using input (force) to output (response) relationships to enable estimation of modal mass, which is a key parameter directly controlling vibration levels in service. This paper describes the use of wireless inertial measurement units (IMUs), designed for biomechanics motion capture applications, for the modal testing of a 109 m footbridge. IMUs were first used for an output-only vibration survey to identify mode frequencies, shapes and damping ratios, then for simultaneous measurement of body accelerations of a human subject jumping to excite specific vibrations modes and build up bridge deck accelerations at the jumping location. Using the mode shapes and the vertical acceleration data from a suitable body landmark scaled by body mass, thus providing jumping force data, it was possible to create frequency response functions and estimate modal masses. The modal mass estimates for this bridge were checked against estimates obtained using an instrumented hammer and known mass distributions, showing consistency among the experimental estimates. Finally, the method was used in an applied research application on a short span footbridge where the benefits of logistical and operational simplicity afforded by the highly portable and easy to use IMUs proved extremely useful for an efficient evaluation of vibration serviceability, including estimation of modal masses.

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

NASA Astrophysics Data System (ADS)

Fatahi-Vajari, A.; Azimzadeh, Z.

2018-05-01

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

Inertia-Wheel Vibration-Damping System

NASA Technical Reports Server (NTRS)

Fedor, Joseph V.

1990-01-01

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

Experimental and numerical study on vibration of the full-revolving propulsion ship stern

NASA Astrophysics Data System (ADS)

Liu, Chang-qing; Che, Chi-dong; Shen, Xiao-han

2015-03-01

In order to solve the severe vibration problems of an ocean engineering ship with a full-revolving propulsion system, the navigation tests, including forced vibration response test and modal test, are carried out in its stern. It is concluded from the comparison of the time-domain waveform and spectrum from different measurement points that three main factors lead to a high-level stern vibration. Firstly, the specific dynamic stiffness of a water tank is relatively small compared with its neighbor hold, which makes it act like a vibration isolator preventing vibrational energy transmitting to the main hold. Secondly, there exists high-density local modes in the working frequency range of the main engine and thus the local resonance occurs. Thirdly, the abnormal engagement of gears caused by the large deflection of the shaft bearing due to its low mounting rigidity leads to violent extra impulse excitations at high speeds. Then the modification against the dynamic defects is given by simply improving the specific stiffness of the water tanks. And the effect is validated by the FEM calculation. Some important experience is obtained with the problems being solved, which is useful in the design of ships with the same propulsion system. It is also believed that the dynamic consideration is as important as the static analysis for the ships, and that most of the vibration problems may be avoided with a proper acoustic design.

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

NASA Astrophysics Data System (ADS)

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

2017-02-01

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

Nonlinear resonance ultrasonic vibrations in Czochralski-silicon wafers

NASA Astrophysics Data System (ADS)

Ostapenko, S.; Tarasov, I.

2000-04-01

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

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

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

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

2012-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2012-10-01

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

Compression selective solid-state chemistry

NASA Astrophysics Data System (ADS)

Hu, Anguang

Compression selective solid-state chemistry refers to mechanically induced selective reactions of solids under thermomechanical extreme conditions. Advanced quantum solid-state chemistry simulations, based on density functional theory with localized basis functions, were performed to provide a remarkable insight into bonding pathways of high-pressure chemical reactions in all agreement with experiments. These pathways clearly demonstrate reaction mechanisms in unprecedented structural details, showing not only the chemical identity of reactive intermediates but also how atoms move along the reaction coordinate associated with a specific vibrational mode, directed by induced chemical stress occurred during bond breaking and forming. It indicates that chemical bonds in solids can break and form precisely under compression as we wish. This can be realized through strongly coupling of mechanical work to an initiation vibrational mode when all other modes can be suppressed under compression, resulting in ultrafast reactions to take place isothermally in a few femtoseconds. Thermodynamically, such reactions correspond to an entropy minimum process on an isotherm where the compression can force thermal expansion coefficient equal to zero. Combining a significantly brief reaction process with specific mode selectivity, both statistical laws and quantum uncertainty principle can be bypassed to precisely break chemical bonds, establishing fundamental principles of compression selective solid-state chemistry. Naturally this leads to understand the ''alchemy'' to purify, grow, and perfect certain materials such as emerging novel disruptive energetics.

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

NASA Astrophysics Data System (ADS)

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

2014-02-01

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

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

PubMed

Le Ru, E C; Etchegoin, P G

2006-01-01

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

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

NASA Astrophysics Data System (ADS)

Li, Hui; Ou, Jinping

2008-07-01

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

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

NASA Astrophysics Data System (ADS)

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

2011-12-01

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

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

DTIC Science & Technology

1982-12-01

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

Design of a 4 1/2 stage turbine with a stage loading factor of 4.66 and high specific work output

NASA Technical Reports Server (NTRS)

Webster, P. F.

1976-01-01

The aerodynamic design of a highly loaded multistage fan drive turbine is discussed. Turbine flowpath and airfoil sections are presented along with respective pressure and velocity distributions. Vibrational modes are identified in the expected turbine operating range.

Gap discrete breathers in strained boron nitride

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

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

NASA Astrophysics Data System (ADS)

Ubben, Malte; Heusler, Stefan

2018-07-01

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

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

NASA Astrophysics Data System (ADS)

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

2002-05-01

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

Experiments on vibration control of a piezoelectric laminated paraboloidal shell

NASA Astrophysics Data System (ADS)

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

2017-01-01

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

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

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

Design, modeling and control of a novel multi functional translational-rotary micro ultrasonic motor

NASA Astrophysics Data System (ADS)

Tuncdemir, Safakcan

The major goal of this thesis was to design and develop an actuator, which is capable of producing translational and rotary output motions in a compact structure with simple driving conditions, for the needs of small-scale actuators for micro robotic systems. Piezoelectric ultrasonic motors were selected as the target actuator schemes because of their unbeatable characteristics in the meso-scale range, which covers the structure sizes from hundred micrometers to ten millimeters and with operating ranges from few nanometers to centimeters. In order to meet the objectives and the design constraints, a number of key research tasks had to be undertaken. The design constraints and objectives were so stringent and entangled that none of the existing methods in literature could solve the research problems individually. Therefore, several unique methods were established to accomplish the research objectives. The methods produced novel solutions at every stage of design, development and modeling of the multi functional micro ultrasonic motor. Specifically, an ultrasonic motor utilizing slanted ceramics on a brass rod was designed. Because of the unique slanted ceramics design, longitudinal and torsional mode vibration modes could be obtained on the same structure. A ring shaped mobile element was loosely fitted on the metal rod stator. The mobile element moved in translational or rotational, depending on whether the vibration mode was longitudinal or torsional. A new ultrasonic motor drive method was required because none of the existing ultrasonic motor drive techniques were able to provide both output modes in a compact and cylindrical structure with the use of single drive source. By making use of rectangular wave drive signals, saw-tooth shaped displacement profile could be obtained at longitudinal and torsional resonance modes. Thus, inheriting the operating principle of smooth impact drive method, a new resonance type inertial drive was introduced. This new technique combines the advantages of inertial method with resonance drive. The motor that combines inertial drive at resonance will be a new type of ultrasonic motor, according to the classification of vibration types. A method to analyze the stator vibration by incorporating the piezoelectric loss coefficients was developed. By using the model, natural frequencies of the operating modes were predicted and exact formulations of the vibration displacements in longitudinal and torsional modes were obtained. The vibration model was in perfect agreement with the ATILA finite element analysis simulations even for different design parameters. The model was also used in design optimization and for theoretical explanation of the newly introduced motor drive technique. The theoretical analysis of the operating principle was verified with finite element analysis simulations and by vibration measurements. Several prototypes of motor were built in order to realize the dual function output as the main objective of this research. Translational output was observed for rectangular wave input signals at the resonance frequency of the fundamental longitudinal mode.The output mode changed to the rotational mode when the operating frequency switched for the fundamental torsional mode. While the mode of motor could be switched by switching the operating frequency, the direction of motion could be reversed by switching the duty cycle of rectangular input signals from D % to (100-D) %. A prototype (5 mm diameter, 25 mm total length produced 55 mm/s (translational) and 3 rad/s (rotary) speed under 40 mN blocking force, when the input signal was 40 V pp rectangular with 33% duty cycle. The motor speed at translational mode was characterized for different input voltage and output force. The meso-scale ultrasonic motor which utilizes smooth impact drive method, provided a unique ability to produce dual function with prominent output characteristics in a compact structure by using simple drive conditions.

Vibration analysis of rotor blades with an attached concentrated mass

NASA Technical Reports Server (NTRS)

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

1977-01-01

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

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

NASA Technical Reports Server (NTRS)

Edighoffer, H. H.

1979-01-01

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

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

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

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

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

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

DOE PAGES

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

2016-04-14

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

New PDC bit design reduces vibrational problems

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

Mensa-Wilmot, G.; Alexander, W.L.

1995-05-22

A new polycrystalline diamond compact (PDC) bit design combines cutter layout, load balancing, unsymmetrical blades and gauge pads, and spiraled blades to reduce problematic vibrations without limiting drilling efficiency. Stabilization improves drilling efficiency and also improves dull characteristics for PDC bits. Some PDC bit designs mitigate one vibrational mode (such as bit whirl) through drilling parameter manipulation yet cause or excite another vibrational mode (such as slip-stick). An alternative vibration-reducing concept which places no limitations on the operational environment of a PDC bit has been developed to ensure optimization of the bit`s available mechanical energy. The paper discusses bit stabilization,more » vibration reduction, vibration prevention, cutter arrangement, load balancing, blade layout, spiraled blades, and bit design.« less

Suppressing interfacial water signals to assist the peak assignment of the N⁺-H stretching mode in sum frequency generation vibrational spectroscopy.

PubMed

Nguyen, Khoi Tan; Nguyen, Anh V

2015-11-21

Amines are one of the common functional groups of interest due to their abundant presence in natural proteins, surfactants and other chemicals. However, their accurate spectral assignment of vibrational modes, critical to interpreting SFG signals for characterizing various bio-interfaces such as protein-membrane interaction and surfactant adsorption, still remains elusive. Herein we present a systematic study to identify and justify the correct peak assignment of the N(+)-H stretching mode at the air-water interface. We used three special surfactants: hexadecylamine (a primary amine without counterions), dodecylamine hydrochloride (a primary amine with counterions) and hexadecyltrimethylammonium bromide as a control (the N(+)-H stretching mode is absent in this quarternary amine). We suppressed the SFG interfacial water signals using saturated NaCl solutions. Our designed experiments resolved the current controversy and concluded that the 3080 cm(-1) peak is from the N(+)-H vibrations, while the 3330 cm(-1) peak is not due to ammonium species but rather originates from the interfacial water vibrational modes or the backbone amide modes.

Finite-element analysis of vibrational modes in piezoelectric ceramic disks.

PubMed

Kunkel, H A; Locke, S; Pikeroen, B

1990-01-01

The natural vibrational modes of axially symmetric piezoelectric ceramic disks have been calculated by the finite-element method. The disks are of the type used as active elements in compressional wave ultrasonic transducers, and are electrically polarized in thickness with full electrodes on the disk's major faces. To optimize disk geometry for ultrasonic transducer application, the dependence of the vibrational modes on the disk diameter-to-thickness ratio for ratios from 0.2 (a tall cylinder) to 10.0 (a thin disk) has been studied. Series and parallel resonance frequencies for each of the modes are determined through an eigenfrequency analysis, and effective electromechanical coupling coefficients are calculated. The modal displacement fields in the disk are calculated to determine the physical nature of each mode. An analysis of the complete spectrum of piezoelectrically active modes as a function of diameter-thickness ratio is presented for the ceramic PZT-5H, including and identification of radial, edge, length expander, thickness shear, and thickness extensional vibrations. From this analysis, optimal diameter-to-thickness ratios for good transducer performance are discussed.

Approximate solution of the mode-mode coupling integral: Application to cytosine and its deuterated derivative.

PubMed

Rasheed, Tabish; Ahmad, Shabbir

2010-10-01

Ab initio Hartree-Fock (HF), density functional theory (DFT) and second-order Møller-Plesset (MP2) methods were used to perform harmonic and anharmonic calculations for the biomolecule cytosine and its deuterated derivative. The anharmonic vibrational spectra were computed using the vibrational self-consistent field (VSCF) and correlation-corrected vibrational self-consistent field (CC-VSCF) methods. Calculated anharmonic frequencies have been compared with the argon matrix spectra reported in literature. The results were analyzed with focus on the properties of anharmonic couplings between pair of modes. A simple and easy to use formula for calculation of mode-mode coupling magnitudes has been derived. The key element in present approach is the approximation that only interactions between pairs of normal modes have been taken into account, while interactions of triples or more are neglected. FTIR and Raman spectra of solid state cytosine have been recorded in the regions 400-4000 cm(-1) and 60-4000 cm(-1), respectively. Vibrational analysis and assignments are based on calculated potential energy distribution (PED) values. Copyright 2010 Elsevier B.V. All rights reserved.

Consistent assignment of the vibrations of symmetric and asymmetric para-disubstituted benzene molecules

NASA Astrophysics Data System (ADS)

Andrejeva, Anna; Gardner, Adrian M.; Tuttle, William D.; Wright, Timothy G.

2016-03-01

We give a description of the phenyl-ring-localized vibrational modes of the ground states of the para-disubstituted benzene molecules including both symmetric and asymmetric cases. In line with others, we quickly conclude that the use of Wilson mode labels is misleading and ambiguous; we conclude the same regarding the related ones of Varsányi. Instead we label the modes consistently based upon the Mulliken (Herzberg) method for the modes of para-difluorobenzene (pDFB). Since we wish the labelling scheme to cover both symmetrically- and asymmetrically-substituted molecules, we apply the Mulliken labelling under C2v symmetry. By studying the variation of the vibrational wavenumbers with mass of the substituent, we are able to identify the corresponding modes across a wide range of molecules and hence provide consistent assignments. Particularly interesting are pairs of vibrations that evolve from in- and out-of-phase motions in pDFB to more localized modes in asymmetric molecules. We consider the para isomers of the following: the symmetric dihalobenzenes, xylene, hydroquinone, the asymmetric dihalobenzenes, halotoluenes, halophenols and cresol.

Infrared and Raman Study of the Recluse Spider Silk

NASA Astrophysics Data System (ADS)

Wang, S. L.; Wang, Qijue; Xing, Zhen; Schniepp, H. C.; Qazilbash, M. M.

Spider silk exhibits remarkable mechanical properties, such as high tensile strength and toughness. We want to gain insight into the composition and structure of spider silk to discover the origin of these properties. We are especially interested in the organization of the crystalline beta sheets that are expected to contribute to the high strength of the silk from the recluse spider, Loxosceles laeta. The recluse spider produces a silk that has a unique geometry amongst arachnids. We measure the silk's optical properties, particularly the infrared-active and Raman-active vibrations. Broadband infrared transmission spectra were collected in the spectral range between 600 cm-1 and 4000 cm-1, with light polarized parallel and perpendicular to the long axis of the silk. Raman micro-spectroscopy was performed in the spectral range 500 cm-1 and 4000 cm- 1 with a 514 nm laser. The infrared and Raman vibrational modes are fit with Lorentzian and pseudo-Voigt functions. The vibrational modes are assigned to specific structures and electronic bonds in the silk. This work was supported by NASA/ Virginia Space Grant Consortium.

Multilayer-MCTDH approach to the energy transfer dynamics in the LH2 antenna complex

NASA Astrophysics Data System (ADS)

Shibl, Mohamed F.; Schulze, Jan; Al-Marri, Mohammed J.; Kühn, Oliver

2017-09-01

The multilayer multiconfiguration time-dependent Hartree method is used to study the coupled exciton-vibrational dynamics in a high-dimensional nonameric model of the LH2 antenna complex of purple bacteria. The exciton-vibrational coupling is parametrized within the Huang-Rhys model according to phonon and intramolecular vibrational modes derived from an experimental bacteriochlorophyll spectral density. In contrast to reduced density matrix approaches, the Schrödinger equation is solved explicitly, giving access to the full wave function. This facilitates an unbiased analysis in terms of the coupled dynamics of excitonic and vibrational degrees of freedom. For the present system, we identify spectator modes for the B800 to B800 transfer and we find a non-additive effect of phonon and intramolecular vibrational modes on the B800 to B850 exciton transfer.

Vibrational dynamics of acetate in D2O studied by infrared pump-probe spectroscopy.

PubMed

Banno, Motohiro; Ohta, Kaoru; Tominaga, Keisuke

2012-05-14

Solute-solvent interactions between acetate and D(2)O were investigated by vibrational spectroscopic methods. The vibrational dynamics of the COO asymmetric stretching mode in D(2)O was observed by time-resolved infrared (IR) pump-probe spectroscopy. The pump-probe signal contained both decay and oscillatory components. The time dependence of the decay component could be explained by a double exponential function with time constants of 200 fs and 2.6 ps, which are the same for both the COO asymmetric and symmetric stretching modes. The Fourier spectrum of the oscillatory component contained a band around 80 cm(-1), which suggests that the COO asymmetric stretching mode couples to a low-frequency vibrational mode with a wavenumber of 80 cm(-1). Based on quantum chemistry calculations, we propose that a bridged complex comprising an acetate ion and one D(2)O molecule, in which the two oxygen atoms in the acetate anion form hydrogen bonds with the two deuterium atoms in D(2)O, is the most stable structure. The 80 cm(-1) low-frequency mode was assigned to the asymmetric stretching vibration of the hydrogen bond in the bridged complex. This journal is © the Owner Societies 2012

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

NASA Astrophysics Data System (ADS)

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

2016-09-01

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

A novel L-shaped linear ultrasonic motor operating in a single resonance mode

NASA Astrophysics Data System (ADS)

Zhang, Bailiang; Yao, Zhiyuan; Liu, Zhen; Li, Xiaoniu

2018-01-01

In this study, a large thrust linear ultrasonic motor using an L-shaped stator is described. The stator is constructed by two mutually perpendicular rectangular plate vibrators, one of which is mounted in parallel with the slider to make the motor structure to be more compact. The symmetric and antisymmetric modes of the stator based on the first order bending vibration of two vibrators are adopted, in which each resonance mode is assigned to drive the slider in one direction. The placement of piezoelectric ceramics in a stator could be determined by finite element analysis, and the influence of slots in the head block on the vibration amplitudes of driving foot was studied as well. Three types of prototypes (non-slotted, dual-slot, and single-slot) were fabricated and experimentally investigated. Experimental results demonstrated that the prototype with one slot exhibited the best mechanical output performance. The maximum loads under the excitation of symmetric mode and antisymmetric mode were 65 and 90 N, respectively.

Communication: Probing non-equilibrium vibrational relaxation pathways of highly excited C≡N stretching modes following ultrafast back-electron transfer.

PubMed

Lynch, Michael S; Slenkamp, Karla M; Khalil, Munira

2012-06-28

Fifth-order nonlinear visible-infrared spectroscopy is used to probe coherent and incoherent vibrational energy relaxation dynamics of highly excited vibrational modes indirectly populated via ultrafast photoinduced back-electron transfer in a trinuclear cyano-bridged mixed-valence complex. The flow of excess energy deposited into four C≡N stretching (ν(CN)) modes of the molecule is monitored by performing an IR pump-probe experiment as a function of the photochemical reaction (τ(vis)). Our results provide experimental evidence that the nuclear motions of the molecule are both coherently and incoherently coupled to the electronic charge transfer process. We observe that intramolecular vibrational relaxation dynamics among the highly excited ν(CN) modes change significantly en route to equilibrium. The experiment also measures a 7 cm(-1) shift in the frequency of a ∼57 cm(-1) oscillation reflecting a modulation of the coupling between the probed high-frequency ν(CN) modes for τ(vis) < 500 fs.

Dynamic characteristics of two new vibration modes of the disk-shell shaped gear

NASA Astrophysics Data System (ADS)

Yan, Litang; Qiu, Shijung; Gao, Xiangqung

1992-10-01

Two new vibration modes of the disk-shell-shaped big medium gears placed on three separate medium shafts of a turboprop engine have been found. They have the same nodal diameters as the conventional ones, but their frequencies are higher. The tooth ring vibrates both radially and axially and has greater deflection than the gear hub. The resonance of these two new nodal diameter modes is much more dangerous than that of the conventional nodal diameter modes. Moreover, they occur nearly at the upper and the lower bounds of the gear operating speed range. A special detuning method is developed for removing the resonance of these two new modes out of the upper and the lower bounds, respectively, and the effectiveness of the damping rings in this case has been researched. The vibration responses measured on the reductor casing have been then reduced to a quite low level after the damping rings were applied to the three big medium gears.

A novel L-shaped linear ultrasonic motor operating in a single resonance mode.

PubMed

Zhang, Bailiang; Yao, Zhiyuan; Liu, Zhen; Li, Xiaoniu

2018-01-01

In this study, a large thrust linear ultrasonic motor using an L-shaped stator is described. The stator is constructed by two mutually perpendicular rectangular plate vibrators, one of which is mounted in parallel with the slider to make the motor structure to be more compact. The symmetric and antisymmetric modes of the stator based on the first order bending vibration of two vibrators are adopted, in which each resonance mode is assigned to drive the slider in one direction. The placement of piezoelectric ceramics in a stator could be determined by finite element analysis, and the influence of slots in the head block on the vibration amplitudes of driving foot was studied as well. Three types of prototypes (non-slotted, dual-slot, and single-slot) were fabricated and experimentally investigated. Experimental results demonstrated that the prototype with one slot exhibited the best mechanical output performance. The maximum loads under the excitation of symmetric mode and antisymmetric mode were 65 and 90 N, respectively.

Vibration analysis of a hydro generator for different operating regimes

NASA Astrophysics Data System (ADS)

Haţiegan, C.; Pădureanu, I.; Jurcu, M.; Nedeloni, M. D.; Hamat, C. O.; Chioncel, C. P.; Trocaru, S.; Vasile, O.; Bădescu, O.; Micliuc, D.; (Filip Nedeloni, L.; Băra, A.; (Barboni Haţiegan, L.

2017-01-01

Based on experimental measurements, this paper presents the vibration analysis of a hydro generator that equips a Kaplan hydraulic turbine of a Hydropower plant in Romania. This analysis means vibrations measurement to different operating regimes of the hydro generator respectively before installing it and into operation, namely putting off load mode (unexcited and excited) respectively putting on load mode. By comparing, through the experimental results obtained before and after the operation of hydro aggregates are observed vibrations improvements.

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

PubMed

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

2018-01-15

Structural and vibrational studies for the most stable conformer of dopamine {4-(2-Aminoethyl) benzene-1, 2-diol} have been carried out at the DFT/B3LYP/6-311++G** level using the Gaussian 09 software. The IR and Raman spectra have been recorded and analyzed in light of the computed vibrational parameters using the DFT and the PEDs computed with the help of the GAR2PED software. Some of the fundamentals have considerably changed frequencies in going from benzene to dopamine. Except the rocking and wagging modes of the NH 2 group the other four modes are pure group modes. The rocking and wagging modes of the NH 2 group show mixing with the other modes. The two OH stretching vibrations are highly localized modes. The Kekule phenyl ring stretching mode is found to remain almost unchanged. The HOMO-LUMO study suggests the existence of charge transfer within the molecule and the energy gap supports the pharmacological active property of the dopamine molecule. The NBO analysis has been carried out to understand the proper and improper hydrogen bonding. Copyright © 2017. Published by Elsevier B.V.

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.

Analytical modeling of large amplitude free vibration of non-uniform beams carrying a both transversely and axially eccentric tip mass

NASA Astrophysics Data System (ADS)

Malaeke, Hasan; Moeenfard, Hamid

2016-03-01

The objective of this paper is to study large amplitude flexural-extensional free vibration of non-uniform cantilever beams carrying a both transversely and axially eccentric tip mass. The effects of variable axial force is also taken into account. Hamilton's principle is utilized to obtain the partial differential equations governing the nonlinear vibration of the system as well as the corresponding boundary conditions. A numerical finite difference scheme is proposed to find the natural frequencies and mode shapes of the system which is validated specifically for a beam with linearly varying cross section. Using a single mode approximation in conjunction with the Lagrange method, the governing equations are reduced to a set of two nonlinear ordinary differential equations in terms of end displacement components of the beam which are coupled due to the presence of the transverse eccentricity. These temporal coupled equations are then solved analytically using the multiple time scales perturbation technique. The obtained analytical results are compared with the numerical ones and excellent agreement is observed. The qualitative and quantitative knowledge resulting from this research is expected to enable the study of the effects of eccentric tip mass and non-uniformity on the large amplitude flexural-extensional vibration of beams for improved dynamic performance.

Natural Characteristics of The Herringbone Gear Transmission System

NASA Astrophysics Data System (ADS)

Zhou, Jianxing; Sun, Wenlei; Cao, Li

2018-03-01

According to the structure characteristics of herringbone gear transmission, a more realistic dynamic model of the transmission system is built in consideration of the inner excitation, herringbone gears axial positioning and sliding bearing etc. The natural frequencies of the system are calculated, and the vibration mode is divided into symmetric vibration modes and asymmetric vibration modes. The time history of system dynamic force is obtained by solving the dynamic model. The effects of the connection stiffness of left and right sides of herringbone gears and axial support stiffness on natural characteristics are discussed.

A voice coil actuator driven active vibration isolation system with the consideration of flexible modes.

PubMed

Park, Kyihwan; Choi, Dongyoub; Ozer, Abdullah; Kim, Sangyoo; Lee, Yongkwan; Joo, Dongik

2008-06-01

We develop a four-mount active vibration isolation system (AVIS) using voice coil actuators. The flexible body modes in the upper plate of the AVIS can cause an instability problem due to control signal whose frequency is close to the resonant frequency of the flexible modes. The loop shaping technique is applied to reduce the amplitude of the control signal. We investigate the performances of the active vibration isolation system proposed in the word in the time domain and frequency domain by comparing to the passive isolation system.

Mode-specific tunneling using the Qim path: theory and an application to full-dimensional malonaldehyde.

PubMed

Wang, Yimin; Bowman, Joel M

2013-10-21

We present a theory of mode-specific tunneling that makes use of the general tunneling path along the imaginary-frequency normal mode of the saddle point, Qim, and the associated relaxed potential, V(Qim) [Y. Wang and J. M. Bowman, J. Chem. Phys. 129, 121103 (2008)]. The novel aspect of the theory is the projection of the normal modes of a minimum onto the Qim path and the determination of turning points on V(Qim). From that projection, the change in tunneling upon mode excitation can be calculated. If the projection is zero, no enhancement of tunneling is predicted. In that case vibrationally adiabatic (VA) theory could apply. However, if the projection is large then VA theory is not applicable. The approach is applied to mode-specific tunneling in full-dimensional malonaldehyde, using an accurate full-dimensional potential energy surface. Results are in semi-quantitative agreement with experiment for modes that show large enhancement of the tunneling, relative to the ground state tunneling splitting. For the six out-of-plane modes, which have zero projection on the planar Qim path, VA theory does apply, and results from that theory agree qualitatively and even semi-quantitatively with experiment. We also verify the failure of simple VA theory for modes that show large enhancement of tunneling.

Impact self-excited vibrations of linear motor

NASA Astrophysics Data System (ADS)

Zhuravlev, V. Ph.

2010-08-01

Impact self-exciting vibration modes in a linear motor of a monorail car are studied. Existence and stability conditions of self-exciting vibrations are found. Ways of avoiding the vibrations are discussed.

Vibration Analysis of a Split Path Gearbox

NASA Technical Reports Server (NTRS)

Krantz, Timothy L.; Rashidi, Majid

1995-01-01

Split path gearboxes can be attractive alternatives to the common planetary designs for rotorcraft, but because they have seen little use, they are relatively high risk designs. To help reduce the risk of fielding a rotorcraft with a split path gearbox, the vibration and dynamic characteristics of such a gearbox were studied. A mathematical model was developed by using the Lagrangian method, and it was applied to study the effect of three design variables on the natural frequencies and vibration energy of the gearbox. The first design variable, shaft angle, had little influence on the natural frequencies. The second variable, mesh phasing, had a strong effect on the levels of vibration energy, with phase angles of 0 deg and 180 deg producing low vibration levels. The third design variable, the stiffness of the shafts connecting the spur gears to the helical pinions, strongly influenced the natural frequencies of some of the vibration modes, including two of the dominant modes. We found that, to achieve the lowest level of vibration energy, the natural frequencies of these two dominant modes should be less than those of the main excitation sources.

Long-Range Vibrational Dynamics Are Directed by Watson-Crick Base Pairing in Duplex DNA.

PubMed

Hithell, Gordon; Shaw, Daniel J; Donaldson, Paul M; Greetham, Gregory M; Towrie, Michael; Burley, Glenn A; Parker, Anthony W; Hunt, Neil T

2016-05-05

Ultrafast two-dimensional infrared (2D-IR) spectroscopy of a 15-mer A-T DNA duplex in solution has revealed structure-dependent vibrational coupling and energy transfer processes linking bases with the sugar-phosphate backbone. Duplex melting induces significant changes in the positions of off-diagonal peaks linking carbonyl and ring-stretching vibrational modes of the adenine and thymine bases with vibrations of the phosphate group and phosphodiester linkage. These indicate that Watson-Crick hydrogen bonding and helix formation lead to a unique vibrational coupling arrangement of base vibrational modes with those of the phosphate unit. On the basis of observations from time-resolved 2D-IR data, we conclude that rapid energy transfer processes occur between base and backbone, mediated by additional modes located on the deoxyribose moiety within the same nucleotide. These relaxation dynamics are insensitive to duplex melting, showing that efficient intramolecular energy relaxation to the solvent via the phosphate groups is the key to excess energy dissipation in both single- and double-stranded DNA.

Time-Varying Vocal Folds Vibration Detection Using a 24 GHz Portable Auditory Radar

PubMed Central

Hong, Hong; Zhao, Heng; Peng, Zhengyu; Li, Hui; Gu, Chen; Li, Changzhi; Zhu, Xiaohua

2016-01-01

Time-varying vocal folds vibration information is of crucial importance in speech processing, and the traditional devices to acquire speech signals are easily smeared by the high background noise and voice interference. In this paper, we present a non-acoustic way to capture the human vocal folds vibration using a 24-GHz portable auditory radar. Since the vocal folds vibration only reaches several millimeters, the high operating frequency and the 4 × 4 array antennas are applied to achieve the high sensitivity. The Variational Mode Decomposition (VMD) based algorithm is proposed to decompose the radar-detected auditory signal into a sequence of intrinsic modes firstly, and then, extract the time-varying vocal folds vibration frequency from the corresponding mode. Feasibility demonstration, evaluation, and comparison are conducted with tonal and non-tonal languages, and the low relative errors show a high consistency between the radar-detected auditory time-varying vocal folds vibration and acoustic fundamental frequency, except that the auditory radar significantly improves the frequency-resolving power. PMID:27483261

Time-Varying Vocal Folds Vibration Detection Using a 24 GHz Portable Auditory Radar.

PubMed

Hong, Hong; Zhao, Heng; Peng, Zhengyu; Li, Hui; Gu, Chen; Li, Changzhi; Zhu, Xiaohua

2016-07-28

Time-varying vocal folds vibration information is of crucial importance in speech processing, and the traditional devices to acquire speech signals are easily smeared by the high background noise and voice interference. In this paper, we present a non-acoustic way to capture the human vocal folds vibration using a 24-GHz portable auditory radar. Since the vocal folds vibration only reaches several millimeters, the high operating frequency and the 4 × 4 array antennas are applied to achieve the high sensitivity. The Variational Mode Decomposition (VMD) based algorithm is proposed to decompose the radar-detected auditory signal into a sequence of intrinsic modes firstly, and then, extract the time-varying vocal folds vibration frequency from the corresponding mode. Feasibility demonstration, evaluation, and comparison are conducted with tonal and non-tonal languages, and the low relative errors show a high consistency between the radar-detected auditory time-varying vocal folds vibration and acoustic fundamental frequency, except that the auditory radar significantly improves the frequency-resolving power.

Vibration Method for Tracking the Resonant Mode and Impedance of a Microwave Cavity

NASA Technical Reports Server (NTRS)

Barmatz, M.; Iny, O.; Yiin, T.; Khan, I.

1995-01-01

A vibration technique his been developed to continuously maintain mode resonance and impedance much between a constant frequency magnetron source and resonant cavity. This method uses a vibrating metal rod to modulate the volume of the cavity in a manner equivalent to modulating an adjustable plunger. A similar vibrating metal rod attached to a stub tuner modulates the waveguide volume between the source and cavity. A phase sensitive detection scheme determines the optimum position of the adjustable plunger and stub turner during processing. The improved power transfer during the heating of a 99.8% pure alumina rod was demonstrated using this new technique. Temperature-time and reflected power-time heating curves are presented for the cases of no tracking, impedance tracker only, mode tracker only and simultaneous impedance and mode tracking. Controlled internal melting of an alumina rod near 2000 C using both tracking units was also demonstrated.

A nonlinear multi-mode wideband piezoelectric vibration-based energy harvester using compliant orthoplanar spring

NASA Astrophysics Data System (ADS)

Dhote, Sharvari; Zu, Jean; Zhu, Yang

2015-04-01

In this paper, a nonlinear wideband multi-mode piezoelectric vibration-based energy harvester (PVEH) is proposed based on a compliant orthoplanar spring (COPS), which has an advantage of providing multiple vibration modes at relatively low frequencies. The PVEH is made of a tri-leg COPS flexible structure, where three fixed-guided beams are capable of generating strong nonlinear oscillations under certain base excitation. A prototype harvester was fabricated and investigated through both finite-element analysis and experiments. The frequency response shows multiple resonance which corresponds to a hardening type of nonlinear resonance. By adding masses at different locations on the COPS structure, the first three vibration modes are brought close to each other, where the three hardening nonlinear resonances provide a wide bandwidth for the PVEH. The proposed PVEH has enhanced performance of the energy harvester in terms of a wide frequency bandwidth and a high-voltage output under base excitations.

Modeling the night-time CO2 4.3 μm emissions in the mesosphere/lower thermosphere

NASA Astrophysics Data System (ADS)

Panka, Peter; Kutepov, Alexander; Feofilov, Artem; Rezac, Ladislav; Janches, Diego

2016-04-01

We present a detailed non-LTE model of the night-time CO2 4.3 μm emissions in the MLT. The model accounts for various mechanisms of the non-thermal excitation of CO2 molecules and both for inter- and intra-molecular vibrational-vibrational (VV) and vibrational-translational (VT) energy exchanges. In this model, we pay a specific attention to the transfer of vibrational energy of OH(ν), produced in the chemical reaction H + O3, to the CO2(ν3) vibrational mode. With the help of this model, we simulated a set of non-LTE 4.3 μm MLT limb emissions for typical atmospheric scenarios and compared the vertical profiles of integrated radiances with the corresponding SABER/TIMED observations. The implications, which follow from this comparison, for selecting non-LTE model parameters (rate coefficients), as well as for the night-time CO2 density retrieval in the MLT are discussed.

Site-specific recoil-induced effects on inner-shell photoionization of linear triatomic molecules: N 1 s photoelectron spectra of N2 O

NASA Astrophysics Data System (ADS)

Krivosenko, Yu. S.; Pavlychev, A. A.

2016-11-01

We investigate hard X-ray ionization of linear triatomic molecules accenting recoil-induced effects on the dynamics of molecular frame. This dynamics is studied within the two-springs and harmonic approximations. The mode-channel relationship connecting the excitations of vibrational, rotational and translational degrees of freedom with the Σ → Σ and Σ → Π photoionization channels is applied to compute the N 1s-1 photoelectron spectra of molecular N2 O for various photon energies. The distinct ionized-site- and molecular-orientation-specific changes in the vibration structure of the 1 s photoelectron lines of terminal and central nitrogen atoms are revealed and discussed.

Impact of undamped and damped intramolecular vibrations on the efficiency of photosynthetic exciton energy transfer

NASA Astrophysics Data System (ADS)

Juhász, Imre Benedek; Csurgay, Árpád I.

2018-04-01

In recent years, the role of molecular vibrations in exciton energy transfer taking place during the first stage of photosynthesis attracted increasing interest. Here, we present a model formulated as a Lindblad-type master equation that enables us to investigate the impact of undamped and especially damped intramolecular vibrational modes on the exciton energy transfer, particularly its efficiency. Our simulations confirm the already reported effects that the presence of an intramolecular vibrational mode can compensate the energy detuning of electronic states, thus promoting the energy transfer; and, moreover, that the damping of such a vibrational mode (in other words, vibrational relaxation) can further enhance the efficiency of the process by generating directionality in the energy flow. As a novel result, we show that this enhancement surpasses the one caused by pure dephasing, and we present its dependence on various system parameters (time constants of the environment-induced relaxation and excitation processes, detuning of the electronic energy levels, frequency of the intramolecular vibrational modes, Huang-Rhys factors, temperature) in dimer model systems. We demonstrate that vibrational-relaxation-enhanced exciton energy transfer (VREEET) is robust against the change of these characteristics of the system and occurs in wide ranges of the investigated parameters. With simulations performed on a heptamer model inspired by the Fenna-Matthews-Olson (FMO) complex, we show that this mechanism can be even more significant in larger systems at T = 300 K. Our results suggests that VREEET might be prevalent in light-harvesting complexes.

Sparse Representation Based Frequency Detection and Uncertainty Reduction in Blade Tip Timing Measurement for Multi-Mode Blade Vibration Monitoring

PubMed Central

Pan, Minghao; Yang, Yongmin; Guan, Fengjiao; Hu, Haifeng; Xu, Hailong

2017-01-01

The accurate monitoring of blade vibration under operating conditions is essential in turbo-machinery testing. Blade tip timing (BTT) is a promising non-contact technique for the measurement of blade vibrations. However, the BTT sampling data are inherently under-sampled and contaminated with several measurement uncertainties. How to recover frequency spectra of blade vibrations though processing these under-sampled biased signals is a bottleneck problem. A novel method of BTT signal processing for alleviating measurement uncertainties in recovery of multi-mode blade vibration frequency spectrum is proposed in this paper. The method can be divided into four phases. First, a single measurement vector model is built by exploiting that the blade vibration signals are sparse in frequency spectra. Secondly, the uniqueness of the nonnegative sparse solution is studied to achieve the vibration frequency spectrum. Thirdly, typical sources of BTT measurement uncertainties are quantitatively analyzed. Finally, an improved vibration frequency spectra recovery method is proposed to get a guaranteed level of sparse solution when measurement results are biased. Simulations and experiments are performed to prove the feasibility of the proposed method. The most outstanding advantage is that this method can prevent the recovered multi-mode vibration spectra from being affected by BTT measurement uncertainties without increasing the probe number. PMID:28758952

Acoustic vibrations of metal nanoparticles: high order radial mode detection

NASA Astrophysics Data System (ADS)

Nelet, A.; Crut, A.; Arbouet, A.; Del Fatti, N.; Vallée, F.; Portalès, H.; Saviot, L.; Duval, E.

2004-03-01

The vibrational radial modes of silver nanospheres embedded in a glass matrix are investigated using a high sensitivity femtosecond pump-probe technique. The results yield evidence for coherent launching of the fundamental and higher order radial modes in agreement with a sphere dilation mediated excitation model. The results are consistent with low-frequency Raman scattering experiments.

Theoretical analysis of a ceramic plate thickness-shear mode piezoelectric transformer.

PubMed

Xu, Limei; Zhang, Ying; Fan, Hui; Hu, Junhui; Yang, Jiashi

2009-03-01

We perform a theoretical analysis on a ceramic plate piezoelectric transformer operating with thickness-shear modes. Mindlin's first-order theory of piezoelectric plates is employed, and a forced vibration solution is obtained. Transforming ratio, resonant frequencies, and vibration mode shapes are calculated, and the effects of plate thickness and electrode dimension are examined.

Local structure and structural signature underlying properties in metallic glasses and supercooled liquids

NASA Astrophysics Data System (ADS)

Ding, Jun

Metallic glasses (MGs), discovered five decades ago as a newcomer in the family of glasses, are of current interest because of their unique structures and properties. There are also many fundamental materials science issues that remain unresolved for metallic glasses, as well as their predecessor above glass transition temperature, the supercooled liquids. In particular, it is a major challenge to characterize the local structure and unveil the structure-property relationship for these amorphous materials. This thesis presents a systematic study of the local structure of metallic glasses as well as supercooled liquids via classical and ab initio molecular dynamics simulations. Three typical MG models are chosen as representative candidate, Cu64 Zr36, Pd82Si18 and Mg65Cu 25Y10 systems, while the former is dominant with full icosahedra short-range order and the prism-type short-range order dominate for latter two. Furthermore, we move to unravel the underlying structural signature among several properties in metallic glasses. Firstly, the temperature dependence of specific heat and liquid fragility between Cu-Zr and Mg-Cu-Y (also Pd-Si) in supercooled liquids are quite distinct: gradual versus fast evolution of specific heat and viscosity/relaxation time with undercooling. Their local structural ordering are found to relate with the temperature dependence of specific heat and relaxation time. Then elastic heterogeneity has been studied to correlate with local structure in Cu-Zr MGs. Specifically, this part covers how the degree of elastic deformation correlates with the internal structure at the atomic level, how to quantitatively evaluate the local solidity/liquidity in MGs and how the network of interpenetrating connection of icosahedra determine the corresponding shear modulus. Finally, we have illustrated the structure signature of quasi-localized low-frequency vibrational normal modes, which resides the intriguing vibrational properties in MGs. Specifically, the local atomic packing structure in a model MG strongly correlate with the corresponding participation fraction in quasi-localized soft modes, while the highest and lowest participation correspond to geometrically unfavored motifs and ISRO respectively. In addition, we clearly demonstrate that quasi-localized low-frequency vibrational modes correlate strongly with fertile sites for shear transformations in a MG.

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.

Anomalous vibrational modes in acetanilide: A F. D. S. incoherent inelastic neutron scattering study

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

Barthes, M.; Moret, J.; Eckert, J.

1991-01-01

The origin of the anomalous infra-red and Raman modes in acetanilide (C{sub 6}H{sub 5}NHCOCH{sub 3}, or ACN), remains a subject of considerable controversy. One family of theoretical models involves Davydov-like solitons nonlinear vibrational coupling, or polaronic'' localized modes. An alternative interpretation of the extra-bands in terms of a Fermi resonance was proposed and recently the existence of slightly non-degenerate hydrogen atom configurations in the H-bond was suggested as an explanation for the anomalies. In this paper we report some new results on the anomalous vibrational modes in ACN that were obtained by inelastic incoherent neutron scattering (INS).

Laser Diagnostics for Reacting Flows

DTIC Science & Technology

2007-01-30

image the exit region of an underexpanded jet. Background IRPLIF involves the excitation of molecular vibrational modes via infrared laser radiation (an...excitation wavelength of 2.0 pm is used for this work), followed by imaging of the subsequent vibrational fluorescence (fluorescence is collected...with an IR-active vibrational mode, such as CO2, are naturally present in sufficient abundance. Even in situations where they need to be added, small

Buckling analysis of non-prismatic columns based on modified vibration modes

NASA Astrophysics Data System (ADS)

Rahai, A. R.; Kazemi, S.

2008-10-01

In this paper, a new procedure is formulated for the buckling analysis of tapered column members. The calculation of the buckling loads was carried out by using modified vibrational mode shape (MVM) and energy method. The change of stiffness within a column is characterized by introducing a tapering index. It is shown that, the changes in the vibrational mode shapes of a tapered column can be represented by considering a linear combination of various modes of uniform-section columns. As a result, by making use of these modified mode shapes (MVM) and applying the principle of stationary total potential energy, the buckling load of tapered columns can be obtained. Several numerical examples on tapered columns demonstrate the accuracy and efficiency of the proposed analytical method.

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

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

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

DSPI technique for nanometer vibration mode measurement

NASA Astrophysics Data System (ADS)

Yue, Kaiduan; Jia, Shuhai; Tan, Yushan

2000-05-01

A time-average DSPI method for nanometer vibration mode measurement is presented in this paper. The phase continuous scan technique is combined with the Bessel fringe-shifting technique to quantitatively analyze the vibration mode by time-average DSPI is used in measurement system. Through the phase continuous scan, the background and speckle items are completely eliminated, which improves the fringe quality and enhances the signal-to-noise ratio of interferogram. There is no need to calibrate the optical phase-shifter exactly in this method. The anti-disturbance capability of this method is higher than that of the phase-stepping technique, so it is robust and easy to be used. In the vibration measurement system, the speckle average technology is used, so the high quality measuring results are obtained.

Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy.

PubMed

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

2014-02-28

Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (νCN) vibrations found in [(NH3)5Ru(III)NCFe(II)(CN)5](-) (FeRu) dissolved in D2O and formamide and [(NC)5Fe(II)CNPt(IV)(NH3)4NCFe(II)(CN)5](4-) (FePtFe) dissolved in D2O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the νCN modes in the electronic ground state. The FTIR spectra of the νCN modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic νCN modes. The vibrational mode anharmonicities of the individual νCN modes range from 14 to 28 cm(-1). The mixed-mode anharmonicities range from 2 to 14 cm(-1). In general, the bridging νCN mode is most weakly coupled to the radial νCN mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four νCN modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D2O. The νCN modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm(-1). This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the νCN modes in cyanide-bridged transition metal mixed valence complexes.

Frequency identification of vibration signals using video camera image data.

PubMed

Jeng, Yih-Nen; Wu, Chia-Hung

2012-10-16

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

Frequency Identification of Vibration Signals Using Video Camera Image Data

PubMed Central

Jeng, Yih-Nen; Wu, Chia-Hung

2012-01-01

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

Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reaction.

PubMed

Monge-Palacios, M; Corchado, J C; Espinosa-Garcia, J

2012-05-28

A detailed state-to-state dynamics study was performed to analyze the effects of vibrational excitation and translational energy on the dynamics of the Cl((2)P) + NH(3)(v) gas-phase reaction, effects which are connected to such issues as mode selectivity and Polanyi's rules. This reaction evolves along two deep wells in the entry and exit channels. At low and high collision energies quasi-classical trajectory calculations were performed on an analytical potential energy surface previously developed by our group, together with a simplified model surface in which the reactant well is removed to analyze the influence of this well. While at high energy the independent vibrational excitation of all NH(3)(v) modes increases the reactivity by a factor ≈1.1-2.9 with respect to the vibrational ground-state, at low energy the opposite behaviour is found (factor ≈ 0.4-0.9). However, when the simplified model surface is used at low energy the independent vibrational excitation of all NH(3)(v) modes increases the reactivity, showing that the behaviour at low energies is a direct consequence of the existence of the reactant well. Moreover, we find that this reaction exhibits negligible mode selectivity, first because the independent excitation of the N-H symmetric and asymmetric stretch modes, which lie within 200 cm(-1) of each other, leads to reactions with similar reaction probabilities, and second because the vibrational excitation of the reactive N-H stretch mode is only partially retained in the products. For this "late transition-state" reaction, we also find that vibrational energy is more effective in driving the reaction than an equivalent amount of energy in translation, consistent with an extension of Polanyi's rules. Finally, we find that the non-reactive events, Cl((2)P)+NH(3)(v) → Cl((2)P) + NH(3)(v'), lead to a great number of populated vibrational states in the NH(3)(v') product, even starting from the NH(3)(v = 0) vibrational ground state at low energies, which is unphysical in a quantum world. This result is interpreted on the basis of non-conservation of the ZPE per mode.

Quantum correlation dynamics in photosynthetic processes assisted by molecular vibrations

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

Giorgi, G.L., E-mail: g.giorgi@inrim.it; Roncaglia, M.; Raffa, F.A.

2015-10-15

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

Multi-resonant electromagnetic shunt in base isolation for vibration damping and energy harvesting

NASA Astrophysics Data System (ADS)

Pei, Yalu; Liu, Yilun; Zuo, Lei

2018-06-01

This paper investigates multi-resonant electromagnetic shunts applied to base isolation for dual-function vibration damping and energy harvesting. Two multi-mode shunt circuit configurations, namely parallel and series, are proposed and optimized based on the H2 criteria. The root-mean-square (RMS) value of the relative displacement between the base and the primary structure is minimized. Practically, this will improve the safety of base-isolated buildings subjected the broad bandwidth ground acceleration. Case studies of a base-isolated building are conducted in both the frequency and time domains to investigate the effectiveness of multi-resonant electromagnetic shunts under recorded earthquake signals. It shows that both multi-mode shunt circuits outperform traditional single mode shunt circuits by suppressing the first and the second vibration modes simultaneously. Moreover, for the same stiffness ratio, the parallel shunt circuit is more effective at harvesting energy and suppressing vibration, and can more robustly handle parameter mistuning than the series shunt circuit. Furthermore, this paper discusses experimental validation of the effectiveness of multi-resonant electromagnetic shunts for vibration damping and energy harvesting on a scaled-down base isolation system.

Fractional-order positive position feedback compensator for active vibration control of a smart composite plate

NASA Astrophysics Data System (ADS)

Marinangeli, L.; Alijani, F.; HosseinNia, S. Hassan

2018-01-01

In this paper, Active Vibration Control (AVC) of a rectangular carbon fibre composite plate with free edges is presented. The plate is subjected to out-of-plane excitation by a modal vibration exciter and controlled by Macro Fibre Composite (MFC) transducers. Vibration measurements are performed by using a Laser Doppler Vibrometer (LDV) system. A fractional-order Positive Position Feedback (PPF) compensator is proposed, implemented and compared to the standard integer-order PPF. MFC actuator and sensor are positioned on the plate based on maximal modal strain criterion, so as to control the second natural mode of the plate. Both integer and fractional-order PPF allowed for the effective control of the second mode of vibration. However, the newly proposed fractional-order controller is found to be more efficient in achieving the same performance with less actuation voltage. Moreover, it shows promising performance in reducing spillover effect due to uncontrolled modes.

Analysis of Vibration and Noise of Construction Machinery Based on Ensemble Empirical Mode Decomposition and Spectral Correlation Analysis Method

NASA Astrophysics Data System (ADS)

Chen, Yuebiao; Zhou, Yiqi; Yu, Gang; Lu, Dan

In order to analyze the effect of engine vibration on cab noise of construction machinery in multi-frequency bands, a new method based on ensemble empirical mode decomposition (EEMD) and spectral correlation analysis is proposed. Firstly, the intrinsic mode functions (IMFs) of vibration and noise signals were obtained by EEMD method, and then the IMFs which have the same frequency bands were selected. Secondly, we calculated the spectral correlation coefficients between the selected IMFs, getting the main frequency bands in which engine vibration has significant impact on cab noise. Thirdly, the dominated frequencies were picked out and analyzed by spectral analysis method. The study result shows that the main frequency bands and dominated frequencies in which engine vibration have serious impact on cab noise can be identified effectively by the proposed method, which provides effective guidance to noise reduction of construction machinery.

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

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

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

2013-01-01

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

Anisotropic polarization π -molecular skeleton coupled dynamics in proton-displacive organic ferroelectrics

NASA Astrophysics Data System (ADS)

Fujioka, J.; Horiuchi, S.; Kida, N.; Shimano, R.; Tokura, Y.

2009-09-01

We have investigated the polarization π -molecular skeleton coupled dynamics for the proton-displacive organic ferroelectrics, cocrystal of phenazine with the 2,5-dihalo-3,6-dihydroxy-p-benzoquinones by measurements of the terahertz/infrared spectroscopy. In the course of the ferroelectric-to-paraelectric transition, the ferroelectric soft phonon mode originating from the intermolecular dynamical displacement is observed in the imaginary part of dielectric spectra γ2 , when the electric field of the light (E) is parallel to the spontaneous polarization (P) . The soft phonon mode is isolated from the intramolecular vibrational mode and hence the intramolecular skeleton dynamics is almost decoupled from the polarization fluctuation. In the spectra for E parallel to the hydrogen-bonded supramolecular chain, by contrast, the vibrational mode mainly originating from the oxygen atom motion within the π -molecular plane is anomalously blurred and amalgamated into the polarization relaxation mode concomitantly with the dynamical proton disorder. This indicates that the dynamical disorder of the intramolecular skeleton structure, specifically that of oxygen atom, is strongly enhanced by the proton fluctuation and is significantly coupled to the polarization fluctuation along the hydrogen-bonded supramolecular chain. The results are discussed in terms of the proton-mediated anisotropic polarization π -molecular skeleton interaction, which characterizes these emerging proton-displacive ferroelectrics.

Free vibration of multiwall carbon nanotubes

NASA Astrophysics Data System (ADS)

Wang, C. Y.; Ru, C. Q.; Mioduchowski, A.

2005-06-01

A multiple-elastic shell model is applied to systematically study free vibration of multiwall carbon nanotubes (MWNTs). Using Flugge [Stresses in Shells (Springer, Berlin, 1960)] equations of elastic shells, vibrational frequencies and associated modes are calculated for MWNTs of innermost radii 5 and 0.65 nm, respectively. The emphasis is placed on the effect of interlayer van der Waals (vdW) interaction on free vibration of MWNTs. Our results show that the interlayer vdW interaction has a crucial effect on radial (R) modes of large-radius MWNTs (e.g., of the innermost radius 5 nm), but is less pronounced for R modes of small-radius MWNTs (e.g., of the innermost radius 0.65 nm), and usually negligible for torsional (T) and longitudinal (L) modes of MWNTs. This is attributed to the fact that the interlayer vdW interaction, characterized by a radius-independent vdW interaction coefficient, depends on radial deflections only, and is dominant only for large-radius MWNTs of lower radial rigidity but less pronounced for small-radius MWNTs of much higher radial rigidity. As a result, the R modes of large-radius MWNTs are typically collective motions of almost all nested tubes, and the R modes of small-radius MWNTs, as well as the T and L modes of MWNTs, are basically vibrations of individual tubes. In particular, an approximate single-shell model is suggested to replace the multiple-shell model in calculating the lowest frequency of R mode of thin MWNTs (defined by the innermost radius-to-thickness ratio not less than 4) with relative errors less than 10%. In addition, the simplified Flugge single equation is adopted to substitute the exact Flugge equations in determining the R-mode frequencies of MWNTs with relative errors less than 10%.

Effect of nonlinear electrostatic forces on the dynamic behaviour of a capacitive ring-based Coriolis Vibrating Gyroscope under severe shock

NASA Astrophysics Data System (ADS)

Chouvion, B.; McWilliam, S.; Popov, A. A.

2018-06-01

This paper investigates the dynamic behaviour of capacitive ring-based Coriolis Vibrating Gyroscopes (CVGs) under severe shock conditions. A general analytical model is developed for a multi-supported ring resonator by describing the in-plane ring response as a finite sum of modes of a perfect ring and the electrostatic force as a Taylor series expansion. It is shown that the supports can induce mode coupling and that mode coupling occurs when the shock is severe and the electrostatic forces are nonlinear. The influence of electrostatic nonlinearity is investigated by numerically simulating the governing equations of motion. For the severe shock cases investigated, when the electrode gap reduces by ∼ 60 % , it is found that three ring modes of vibration (1 θ, 2 θ and 3 θ) and a 9th order force expansion are needed to obtain converged results for the global shock behaviour. Numerical results when the 2 θ mode is driven at resonance indicate that electrostatic nonlinearity introduces mode coupling which has potential to reduce sensor performance under operating conditions. Under some circumstances it is also found that severe shocks can cause the vibrating response to jump to another stable state with much lower vibration amplitude. This behaviour is mainly a function of shock amplitude and rigid-body motion damping.

Terahertz spectroscopy and solid-state density functional theory calculation of anthracene: Effect of dispersion force on the vibrational modes

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

Zhang, Feng; Tominaga, Keisuke, E-mail: atmyh@ntu.edu.tw, E-mail: tominaga@kobe-u.ca.jp, E-mail: junichi.nishizawa@hanken.jp; Hayashi, Michitoshi, E-mail: atmyh@ntu.edu.tw, E-mail: tominaga@kobe-u.ca.jp, E-mail: junichi.nishizawa@hanken.jp

2014-05-07

The phonon modes of molecular crystals in the terahertz frequency region often feature delicately coupled inter- and intra-molecular vibrations. Recent advances in density functional theory such as DFT-D{sup *} have enabled accurate frequency calculation. However, the nature of normal modes has not been quantitatively discussed against experimental criteria such as isotope shift (IS) and correlation field splitting (CFS). Here, we report an analytical mode-decoupling method that allows for the decomposition of a normal mode of interest into intermolecular translation, libration, and intramolecular vibrational motions. We show an application of this method using the crystalline anthracene system as an example. Themore » relationship between the experimentally obtained IS and the IS obtained by PBE-D{sup *} simulation indicates that two distinctive regions exist. Region I is associated with a pure intermolecular translation, whereas region II features coupled intramolecular vibrations that are further coupled by a weak intermolecular translation. We find that the PBE-D{sup *} data show excellent agreement with the experimental data in terms of IS and CFS in region II; however, PBE-D{sup *} produces significant deviations in IS in region I where strong coupling between inter- and intra-molecular vibrations contributes to normal modes. The result of this analysis is expected to facilitate future improvement of DFT-D{sup *}.« less

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.

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

PubMed

Szabó, István; Czakó, Gábor

2017-11-30

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

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

NASA Astrophysics Data System (ADS)

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

2015-06-01

We report infrared spectra of nitromethane anion, CH3NO2-, in the region 700-2150 cm-1, obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions.

PubMed

Thompson, Michael C; Baraban, Joshua H; Matthews, Devin A; Stanton, John F; Weber, J Mathias

2015-06-21

We report infrared spectra of nitromethane anion, CH3NO2 (-), in the region 700-2150 cm(-1), obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

Ultrafast electron diffraction pattern simulations using GPU technology. Applications to lattice vibrations.

PubMed

Eggeman, A S; London, A; Midgley, P A

2013-11-01

Graphical processing units (GPUs) offer a cost-effective and powerful means to enhance the processing power of computers. Here we show how GPUs can greatly increase the speed of electron diffraction pattern simulations by the implementation of a novel method to generate the phase grating used in multislice calculations. The increase in speed is especially apparent when using large supercell arrays and we illustrate the benefits of fast encoding the transmission function representing the atomic potentials through the simulation of thermal diffuse scattering in silicon brought about by specific vibrational modes. © 2013 Elsevier B.V. All rights reserved.

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.

Reconstruction of the in-plane mode shape of a rotating tire with a continuous scanning measurement using the Hilbert-Huang transform.

PubMed

Lee, Jongsuh; Wang, Semyung; Pluymers, Bert; Desmet, Wim; Kindt, Peter

2015-02-01

Generally, the dynamic characteristics (natural frequency, damping, and mode shape) of a structure can be estimated by experimental modal analysis. Among these dynamic characteristics, mode shape requires multiple measurements of the structure at different positions, which increases the experimental cost and time. Recently, the Hilbert-Huang transform (HHT) method has been introduced to extract mode-shape information from a continuous measurement, which requires vibration measurements from one position to another position continuously with a non-contact sensor. In this research study, an effort has been made to estimate the mode shapes of a rolling tire with a single measurement instead of using the conventional experimental setup (i.e., measurement of the vibration of a rolling tire at multiple positions similar to the case of a non-rotating structure), which is used to estimate the dynamic behavior of a rolling tire. For this purpose, HHT, which was used in the continuous measurement of a non-rotating structure in previous research studies, has been used for the case of a rotating system in this study. Ambiguous mode combinations can occur in this rotating system, and therefore, a method to overcome this ambiguity is proposed in this study. In addition, the specific phenomenon for a rotating system is introduced, and the effect of this phenomenon with regard to the obtained results through HHT is investigated.

Electron-Beam Mapping of Vibrational Modes with Nanometer Spatial Resolution.

PubMed

Dwyer, C; Aoki, T; Rez, P; Chang, S L Y; Lovejoy, T C; Krivanek, O L

2016-12-16

We demonstrate that a focused beam of high-energy electrons can be used to map the vibrational modes of a material with a spatial resolution of the order of one nanometer. Our demonstration is performed on boron nitride, a polar dielectric which gives rise to both localized and delocalized electron-vibrational scattering, either of which can be selected in our off-axial experimental geometry. Our experimental results are well supported by our calculations, and should reconcile current controversy regarding the spatial resolution achievable in vibrational mapping with focused electron beams.

Sensing site-specific structural characteristics and chirality using vibrational circular dichroism of isotope labeled peptides.

PubMed

Keiderling, Timothy A

2017-12-01

Isotope labeling has a long history in chemistry as a tool for probing structure, offering enhanced sensitivity, or enabling site selection with a wide range of spectroscopic tools. Chirality sensitive methods such as electronic circular dichroism are global structural tools and have intrinsically low resolution. Consequently, they are generally insensitive to modifications to enhance site selectivity. The use of isotope labeling to modify vibrational spectra with unique resolvable frequency shifts can provide useful site-specific sensitivity, and these methods have been recently more widely expanded in biopolymer studies. While the spectral shifts resulting from changes in isotopic mass can provide resolution of modes from specific parts of the molecule and can allow detection of local change in structure with perturbation, these shifts alone do not directly indicate structure or chirality. With vibrational circular dichroism (VCD), the shifted bands and their resultant sign patterns can be used to indicate local conformations in labeled biopolymers, particularly if multiple labels are used and if their coupling is theoretically modeled. This mini-review discusses selected examples of the use of labeling specific amides in peptides to develop local structural insight with VCD spectra. © 2017 Wiley Periodicals, Inc.

Acta Aeronautica et Astronautica Sinica (Selected Articles),

DTIC Science & Technology

1986-05-09

Let us assume the third vibration mode. Then, the matrix form of the coupled linear equations is obtained as follows: 30 L. -i .- *’ v j h 1. - Y I - u5...F When higher vibration modes are considered, the same m~ethod can be used. From eqn. (31,we have the transfer functions: A c,37 + Cse+ C,s+ C, $+ C’s... vibration modes of the gyro at point 1 with respect to x. Then, transfer function, .WO (s) is s)=W, 1( I )W, 1 ( s ) 2( 1 )W,( S T- ( I s ) l, 3 7+1,s+1 1 ls

Infrared spectroscopy, vibrational predissociation dynamics and stability of the hydrogen trioxy (HOOO) radical and estimation of its abundance in the atmosphere

NASA Astrophysics Data System (ADS)

Derro, Erika L.

The hydrogen trioxy (HOOO) radical has been implicated as an important intermediate in key processes in the atmosphere. In the present studies, HOOO is produced by the combination of O2 and photolytically generated OH radicals in the collisional region of a pulsed supersonic expansion. Rotationally cooled HOOO is probed in the effectively collision-free region of the expansion using infrared action spectroscopy, an infrared-pump, ultraviolet-probe technique, in which HOOO is vibrationally excited and the nascent OH products of vibrational predissociation are probed via laser-induced fluorescence. High resolution infrared spectra of HOOO and DOOO were observed in the fundamental and overtone OH/D stretching regions (nui and 2nu 1), which comprise a rotationally structured band attributed to the trans conformer, and an unstructured component assigned to the cis conformer. Infrared spectra of HOOO and DOOO combination bands composed of the OH stretch and a low frequency mode (nu1 + nun) were also observed. This allowed identification of vibrational frequencies for five of the six modes for trans-H/DOOO and four of the six modes for cis-HOOO and DOOO. Identification of low frequency modes provides critical information on the vibrational dynamics and thermochemical properties of the HOOO radical, and furthermore, provides a potential means for detecting HOOO in situ in the atmosphere. In addition, the nascent OH X2pi products following vibrational predissociation of HOOO have been investigated. The product state distributions reveal a distinct preference for population of pi(A ') Λ-doublets in OH that is indicative of a planar dissociation of trans-HOOO in which the symmetry of the bonding orbital is maintained. The highest observed OH quantum state allows determination of the stability of HOOO relative to the OH + O 2 asymptote using a conservation of energy approach. In conjunction with a similar investigation of DOOO, the binding energy is determined to be ≤ 5.31 kcal/mol. The atmospheric abundance of HOOO is assessed using a statistical mechanical approach employing the experimentally determined binding energy and spectroscopic properties, which suggests that HOOO may be a significant sink for atmospheric OH radicals, specifically under the low temperature and moderate pressure conditions of the tropopause.

Frequency and amplitude stabilization in MEMS and NEMS oscillators

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

Chen, Changyao; Lopez, Omar Daniel; Czaplewski, David A.

This invention comprises a nonlinear micro- and nano-mechanical resonator that can maintain frequency of operation and amplitude of operation for a period of time after all external power has been removed from the device. Utilizing specific nonlinear dynamics of the micromechanical resonator, mechanical energy at low frequencies can be input and stored in higher frequencies modes, thus using the multiple degrees of freedom of the resonator to extend its energy storage capacity. Furthermore, the energy stored in multiple vibrational modes can be used to maintain the resonator oscillating for a fixed period of time, even without an external power supply.more » This is the first demonstration of an "autonomous" frequency source that can maintain a constant frequency and vibrating amplitude when no external power is provided, making it ideal for applications requiring an oscillator in low power, or limited and intermittent power supplies.« less

Peculiarities of the third natural frequency vibrations of a cantilever for the improvement of energy harvesting.

PubMed

Ostasevicius, Vytautas; Janusas, Giedrius; Milasauskaite, Ieva; Zilys, Mindaugas; Kizauskiene, Laura

2015-05-28

This paper focuses on several aspects extending the dynamical efficiency of a cantilever beam vibrating in the third mode. A few ways of producing this mode stimulation, namely vibro-impact or forced excitation, as well as its application for energy harvesting devices are proposed. The paper presents numerical and experimental analyses of novel structural dynamics effects along with an optimal configuration of the cantilever beam. The peculiarities of a cantilever beam vibrating in the third mode are related to the significant increase of the level of deformations capable of extracting significant additional amounts of energy compared to the conventional harvester vibrating in the first mode. Two types of a piezoelectric vibrating energy harvester (PVEH) prototype are analysed in this paper: the first one without electrode segmentation, while the second is segmented using electrode segmentation at the strain nodes of the third vibration mode to achieve effective operation at the third resonant frequency. The results of this research revealed that the voltage generated by any segment of the segmented PVEH prototype excited at the third resonant frequency demonstrated a 3.4-4.8-fold increase in comparison with the non-segmented prototype. Simultaneously, the efficiency of the energy harvester prototype also increased at lower resonant frequencies from 16% to 90%. The insights presented in the paper may serve for the development and fabrication of advanced piezoelectric energy harvesters which would be able to generate a considerably increased amount of electrical energy independently of the frequency of kinematical excitation.

A high-quality factor of 267 000 micromechanical silicon resonator utilizing TED-free torsional vibration mode

NASA Astrophysics Data System (ADS)

Nakamura, K.; Naito, Y.; Onishi, K.; Kawakatsu, H.

2012-12-01

In industrial applications of a micromechanical silicon resonator as a physical sensor, a high-quality factor Q and a low-temperature coefficient of Q (TCQ) are required for high sensitivity in a wide temperature range. Although the newly developed thin film encapsulation technique enables a beam to operate with low viscous damping in a vacuum cavity, the Q of a flexural vibration mode is limited by thermo-elastic damping (TED). We proposed a torsional beam resonator which features both a high Q and a low TCQ because theoretically the torsional vibration mode does not suffer from TED. From experiments, Q of 267 000 and TCQ of 1.4 for the 20 MHz torsional vibration mode were observed which were superior to those of the flexural mode. The pressure of the residual gas in the cavity of only 20 pl volume, which is one of the energy loss factors limiting the Q, was successfully estimated to be 1-14 Pa. Finally, the possibilities of improving the Q and the difference of the measured TCQ from a theoretical value were discussed.

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.

Pulsed differential holographic measurements of vibration modes of high temperature panels

NASA Technical Reports Server (NTRS)

Evensen, D. A.; Aprahamian, R.; Overoye, K. R.

1972-01-01

Holography is a lensless imaging technique which can be applied to measure static or dynamic displacements of structures. Conventional holography cannot be readily applied to measure vibration modes of high-temperature structures, due to difficulties caused by thermal convection currents. The present report discusses the use of pulsed differential holography, which is a technique for recording structural motions in the presence of random fluctuations such as turbulence. An analysis of the differential method is presented, and demonstration experiments were conducted using heated stainless steel plates. Vibration modes were successfully recorded for the heated plates at temperatures of 1000, 1600, and 2000 F. The technique appears promising for such future measurments as vibrations of the space shuttle TPS panels or recording flutter of aeroelastic models in a wind-tunnel.

Measurement of correlations between low-frequency vibrational modes and particle rearrangements in quasi-two-dimensional colloidal glasses.

PubMed

Chen, Ke; Manning, M L; Yunker, Peter J; Ellenbroek, Wouter G; Zhang, Zexin; Liu, Andrea J; Yodh, A G

2011-09-02

We investigate correlations between low-frequency vibrational modes and rearrangements in two-dimensional colloidal glasses composed of thermosensitive microgel particles, which readily permit variation of the sample packing fraction. At each packing fraction, the particle displacement covariance matrix is measured and used to extract the vibrational spectrum of the "shadow" colloidal glass (i.e., the particle network with the same geometry and interactions as the sample colloid but absent damping). Rearrangements are induced by successive, small reductions in the packing fraction. The experimental results suggest that low-frequency quasilocalized phonon modes in colloidal glasses, i.e., modes that present low energy barriers for system rearrangements, are spatially correlated with rearrangements in this thermal system.

Modal analysis of a classical guitar

NASA Astrophysics Data System (ADS)

Cohen, David; Rossing, Thomas D.

2002-11-01

Using holographic interferometry, we have determined the modes of vibration of a classical guitar (by the first author) having an asymmetrically-braced top plate and a crossed braced back of unique design. The vibrational modes and acoustical properties are compared with other classical guitars.

Atomistic theory for the damping of vibrational modes in monoatomic gold chains

NASA Astrophysics Data System (ADS)

Engelund, M.; Brandbyge, M.; Jauho, A. P.

2009-07-01

We develop a computational method for evaluating the damping of vibrational modes in monatomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes and the phonons in the bulk substrates. The geometry of the atoms forming the contact is taken into account. The dynamical matrix is computed with density-functional theory in the atomic chain and the contacts using finite atomic displacements while an empirical method is employed for the bulk substrate. As a specific example, we present results for the experimentally realized case of gold chains in two different crystallographic directions. The range of the computed damping rates confirms the estimates obtained by fits to experimental data [T. Frederiksen , Phys. Rev. B 75, 205413 (2007)]. Our method indicates that an order-of-magnitude variation in the harmonic damping is possible even for relatively small changes in the strain. Such detailed insight is necessary for a quantitative analysis of damping in metallic atomic chains and in explaining the rich phenomenology seen in the experiments.

Decentralized semi-active damping of free structural vibrations by means of structural nodes with an on/off ability to transmit moments

NASA Astrophysics Data System (ADS)

Poplawski, Blazej; Mikułowski, Grzegorz; Mróz, Arkadiusz; Jankowski, Łukasz

2018-02-01

This paper proposes, tests numerically and verifies experimentally a decentralized control algorithm with local feedback for semi-active mitigation of free vibrations in frame structures. The algorithm aims at transferring the vibration energy of low-order, lightly-damped structural modes into high-frequency modes of vibration, where it is quickly damped by natural mechanisms of material damping. Such an approach to mitigation of vibrations, known as the prestress-accumulation release (PAR) strategy, has been earlier applied only in global control schemes to the fundamental vibration mode of a cantilever beam. In contrast, the decentralization and local feedback allows the approach proposed here to be applied to more complex frame structures and vibration patterns, where the global control ceases to be intuitively obvious. The actuators (truss-frame nodes with controllable ability to transmit moments) are essentially unblockable hinges that become unblocked only for very short time periods in order to trigger local modal transfer of energy. The paper proposes a computationally simple model of the controllable nodes, specifies the control performance measure, yields basic characteristics of the optimum control, proposes the control algorithm and then tests it in numerical and experimental examples.

Similarity-transformed equation-of-motion vibrational coupled-cluster theory.

PubMed

Faucheaux, Jacob A; Nooijen, Marcel; Hirata, So

2018-02-07

A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. The first transformation uses an exponential excitation operator, defining the equation-of-motion vibrational coupled-cluster (EOM-XVCC) method, and the second uses an exponential excitation-deexcitation operator. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. We furthermore elucidate the similarities and differences between electronic and vibrational STEOM methods and between STEOM-XVCC and vibrational many-body Green's function theory based on the Dyson equation, which is also an anharmonic one-mode theory. The latter comparison inspires three approximate STEOM-XVCC methods utilizing the common approximations made in the Dyson equation: the diagonal approximation, a perturbative expansion of the Dyson self-energy, and the frequency-independent approximation. The STEOM-XVCC method including up to the simultaneous four-mode excitation operator in a quartic force field and its three approximate variants are formulated and implemented in computer codes with the aid of computer algebra, and they are applied to small test cases with varied degrees of anharmonicity.

Similarity-transformed equation-of-motion vibrational coupled-cluster theory

NASA Astrophysics Data System (ADS)

Faucheaux, Jacob A.; Nooijen, Marcel; Hirata, So

2018-02-01

A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. The first transformation uses an exponential excitation operator, defining the equation-of-motion vibrational coupled-cluster (EOM-XVCC) method, and the second uses an exponential excitation-deexcitation operator. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. We furthermore elucidate the similarities and differences between electronic and vibrational STEOM methods and between STEOM-XVCC and vibrational many-body Green's function theory based on the Dyson equation, which is also an anharmonic one-mode theory. The latter comparison inspires three approximate STEOM-XVCC methods utilizing the common approximations made in the Dyson equation: the diagonal approximation, a perturbative expansion of the Dyson self-energy, and the frequency-independent approximation. The STEOM-XVCC method including up to the simultaneous four-mode excitation operator in a quartic force field and its three approximate variants are formulated and implemented in computer codes with the aid of computer algebra, and they are applied to small test cases with varied degrees of anharmonicity.

Assessment of environmental and nondestructive earthquake effects on modal parameters of an office building based on long-term vibration measurements

NASA Astrophysics Data System (ADS)

Wu, Wen-Hwa; Wang, Sheng-Wei; Chen, Chien-Chou; Lai, Gwolong

2017-05-01

Identification for the modal parameters of an instrumented office building using ambient vibration measurements is conducted in this study based on a recently developed stochastic subspace identification methodology equipped with an alternative stabilization diagram and a hierarchical sifting process. The identified results are then deliberately examined to recognize the dynamic features for quite a few dominant modes of this building structure including three pairs of closely-spaced modes. Making use of the collected three-month data including three seismic events, the analyzed results show that the root-mean-square vibration response is directly related to the wind speed and indirectly related to the air temperature under a specific condition. More importantly, it is discovered that the root-mean-square response is the dominant factor to induce the variation of modal parameters. Except for the torsional modes, all the other modal frequencies are highly correlated with the root-mean-square acceleration in a negative manner and the corresponding damping ratios also clearly display a positive correlation. Another crucial observation from this assessment is that the percentages of frequency variation in three months for most of the identified modes go beyond 10%. The effects of three nondestructive earthquakes are further traced to observe the tendencies of reducing the modal frequencies and raising the damping ratios, both with a variation level possibly increasing with the seismic intensity. But different from the effects of environmental factors, the changes in modal parameters caused by nondestructive earthquakes will vanish right after the seismic events.

Origin of the 900 cm{sup −1} broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids

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

Van Hoozen, Brian L.; Petersen, Poul B.

2015-03-14

Medium and strong hydrogen bonds are common in biological systems. Here, they provide structural support and can act as proton transfer relays to drive electron and/or energy transfer. Infrared spectroscopy is a sensitive probe of molecular structure and hydrogen bond strength but strongly hydrogen-bonded structures often exhibit very broad and complex vibrational bands. As an example, strong hydrogen bonds between carboxylic acids and nitrogen-containing aromatic bases commonly display a 900 cm{sup −1} broad feature with a remarkable double-hump structure. Although previous studies have assigned this feature to the OH, the exact origin of the shape and width of this unusualmore » feature is not well understood. In this study, we present ab initio calculations of the contributions of the OH stretch and bend vibrational modes to the vibrational spectrum of strongly hydrogen-bonded heterodimers of carboxylic acids and nitrogen-containing aromatic bases, taking the 7-azaindole—acetic acid and pyridine—acetic acid dimers as examples. Our calculations take into account coupling between the OH stretch and bend modes as well as how both of these modes are affected by lower frequency dimer stretch modes, which modulate the distance between the monomers. Our calculations reproduce the broadness and the double-hump structure of the OH vibrational feature. Where the spectral broadness is primarily caused by the dimer stretch modes strongly modulating the frequency of the OH stretch mode, the double-hump structure results from a Fermi resonance between the out of the plane OH bend and the OH stretch modes.« less

Effects of Imidazole Deprotonation on Vibrational Spectra of High-Spin Iron(II) Porphyrinates

PubMed Central

Hu, Chuanjiang; Peng, Qian; Silvernail, Nathan J.; Barabanschikov, Alexander; Zhao, Jiyong; Alp, E. Ercan; Sturhahn, Wolfgang; Sage, J. Timothy; Scheidt, W. Robert

2013-01-01

The effects of the deprotonation of coordinated imidazole on the dynamics of five-coordinate high-spin iron(II) porphyrinates have been investigated using nuclear resonance vibrational spectroscopy. Two complexes have been studied in detail with both powder and oriented single-crystal measurements. Changes in the vibrational spectra are clearly related to structural differences in the molecular structures that occur when imidazole is deprotonated. Most modes involving the simultaneous motion of iron and imidazolate are unresolved but the one mode that is resolved is found at higher frequency in the imidazolates. These out-of-plane results are in accord with earlier resonance Raman studies of heme proteins. We also show the imidazole vs. imidazolate differences in the in-plane vibrations that are not accessible to resonance Raman studies. The in-plane vibrations are at lower frequency in the imidazolate derivatives; the doming mode shifts are inconclusive. The stiffness, an experimentally determined force constant that averages the vibrational details to quantify the nearest-neighbor interactions, confirms that deprotonation inverts the relative strengths of axial and equatorial coordination. PMID:23470205

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-11-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam 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 parameters, 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) and 6-31++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 Lornoxicam 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 Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations.

Spatio-temporal analysis of irregular vocal fold oscillations: Biphonation due to desynchronization of spatial modes

NASA Astrophysics Data System (ADS)

Neubauer, Jürgen; Mergell, Patrick; Eysholdt, Ulrich; Herzel, Hanspeter

2001-12-01

This report is on direct observation and modal analysis of irregular spatio-temporal vibration patterns of vocal fold pathologies in vivo. The observed oscillation patterns are described quantitatively with multiline kymograms, spectral analysis, and spatio-temporal plots. The complex spatio-temporal vibration patterns are decomposed by empirical orthogonal functions into independent vibratory modes. It is shown quantitatively that biphonation can be induced either by left-right asymmetry or by desynchronized anterior-posterior vibratory modes, and the term ``AP (anterior-posterior) biphonation'' is introduced. The presented phonation examples show that for normal phonation the first two modes sufficiently explain the glottal dynamics. The spatio-temporal oscillation pattern associated with biphonation due to left-right asymmetry can be explained by the first three modes. Higher-order modes are required to describe the pattern for biphonation induced by anterior-posterior vibrations. Spatial irregularity is quantified by an entropy measure, which is significantly higher for irregular phonation than for normal phonation. Two asymmetry measures are introduced: the left-right asymmetry and the anterior-posterior asymmetry, as the ratios of the fundamental frequencies of left and right vocal fold and of anterior-posterior modes, respectively. These quantities clearly differentiate between left-right biphonation and anterior-posterior biphonation. This paper proposes methods to analyze quantitatively irregular vocal fold contour patterns in vivo and complements previous findings of desynchronization of vibration modes in computer modes and in in vitro experiments.

Vibration Analysis of the Space Shuttle External Tank Cable Tray Flight Data With and Without PAL Ramp

NASA Technical Reports Server (NTRS)

Walker, Bruce E.; Panda, Jayanta; Sutliff, Daniel L.

2008-01-01

External Tank Cable Tray vibration data for three successive Space Shuttle flights were analyzed to assess response to buffet and the effect of removal of the Protuberance Air Loads (PAL) ramp. Waveform integration, spectral analysis, cross-correlation analysis and wavelet analysis were employed to estimate vibration modes and temporal development of vibration motion from a sparse array of accelerometers and an on-board system that acquired 16 channels of data for approximately the first 2 min of each flight. The flight data indicated that PAL ramp removal had minimal effect on the fluctuating loads on the cable tray. The measured vibration frequencies and modes agreed well with predicted structural response.

Vibration Analysis of the Space Shuttle External Tank Cable Tray Flight Data with and without PAL Ramp

NASA Technical Reports Server (NTRS)

Walker, B. E.; Panda, B. E.; Sutliff, D. L.

2008-01-01

External Tank Cable Tray vibration data for three successive Space Shuttle flights were analyzed to assess response to buffet and the effect of removal of the Protuberance Air Loads (PAL) ramp. Waveform integration, spectral analysis, cross-correlation analysis and wavelet analysis were employed to estimate vibration modes and temporal development of vibration motion from a sparse array of accelerometers and an on-board system that acquired 16 channels of data for approximately the first two minutes of each flight. The flight data indicated that PAL ramp removal had minimal effect on the fluctuating loads on the cable tray. The measured vibration frequencies and modes agreed well with predicted structural response.

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

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

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

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

Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

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

Thompson, Michael C.; Weber, J. Mathias, E-mail: weberjm@jila.colorado.edu; Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215

2015-06-21

We report infrared spectra of nitromethane anion, CH{sub 3}NO{sub 2}{sup −}, in the region 700–2150 cm{sup −1}, obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

Vibrational mode frequencies of H2S and H2O adsorbed on Ge(0 0 1)-(2 × 1) surfaces

NASA Astrophysics Data System (ADS)

Hartnett, M.; Fahy, S.

2015-02-01

The equilibrium geometry and vibrational modes of H2S and H2O-terminated Ge(0 0 1)-(2 × 1) surfaces are calculated in a supercell approach using first-principles density functional theory in the local density (LDA), generalized gradient (GGA) approximations and van der Waals (vdW) interactions. Mode frequencies are found using the frozen phonon method. For the H2S-passivated surface, the calculated frequencies in LDA (GGA) are 2429 cm-1 (2490) for the Hsbnd S stretch mode, 712 cm-1 (706) for the Hsbnd S bond bending mode, 377 cm-1 (36) for the Gesbnd S stretch mode and 328 cm-1 (337) for Hsbnd S wag mode. Frequencies for the H2O passivated surface are 3590 cm-1 (3600) for the Hsbnd O stretch mode, 921 cm-1 (947) for the bending mode, 609 cm-1 (559) for the Gesbnd O stretch, 1995 cm-1 (1991) for the Gesbnd H stretch mode, 498 cm-1 (478) for the Gesbnd H bending mode and 342 cm-1 (336) for the Hsbnd O wag mode. The differences between the functionals including vdW terms and the LDA or GGA are less than the differences between LDA and GGA for the vibrational mode frequencies.

Study on spherical stator for multidegree-of-freedom ultrasonic motor

NASA Astrophysics Data System (ADS)

Nakajima, Shuta; Kajiwara, Hidekazu; Aoyagi, Manabu; Tamura, Hideki; Takano, Takehiro

2016-07-01

A multidegree-of-freedom ultrasonic motor (MDOF-USM) has excellent features such as high torque at a low speed and a self-holding force, compared with other types of MDOF motor. Therefore, the MDOF-USM has been considered for applications in robot joints, multidimensional systems, and spacecraft. In previous research, the MDOF-USM consisting of a spherical rotor and a stator vibrator of various shapes has been mainly studied. In contrast, the MDOF-USM consisting of a spherical stator and a rotor of various shapes is proposed in this paper. The excitation methods for vibration modes and mode rotation using piezoelectric plates and multilayered piezoelectric actuators were examined. Furthermore, a stator support method that does not significantly affect the vibration of the sphere was devised. From the results of experiments using the fabricated prototype stator, the generation of vibration mode and mode rotation were confirmed. Therefore, the possibility of the realization of the MDOF-USM using a spherical stator was indicated.

A nonlinear multi-mode wideband piezoelectric vibration-based energy harvester using compliant orthoplanar spring

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

Dhote, Sharvari, E-mail: sharvari.dhote@mail.utoronto.ca; Zu, Jean; Zhu, Yang

2015-04-20

In this paper, a nonlinear wideband multi-mode piezoelectric vibration-based energy harvester (PVEH) is proposed based on a compliant orthoplanar spring (COPS), which has an advantage of providing multiple vibration modes at relatively low frequencies. The PVEH is made of a tri-leg COPS flexible structure, where three fixed-guided beams are capable of generating strong nonlinear oscillations under certain base excitation. A prototype harvester was fabricated and investigated through both finite-element analysis and experiments. The frequency response shows multiple resonance which corresponds to a hardening type of nonlinear resonance. By adding masses at different locations on the COPS structure, the first threemore » vibration modes are brought close to each other, where the three hardening nonlinear resonances provide a wide bandwidth for the PVEH. The proposed PVEH has enhanced performance of the energy harvester in terms of a wide frequency bandwidth and a high-voltage output under base excitations.« less

a Study of Vibrational Mode Coupling in 2-FLUOROETHANOL and 1,2-DIFLUOROETHANE Using High-Resolution Infrared Spectroscopy.

NASA Astrophysics Data System (ADS)

Mork, Steven Wayne

High resolution infrared spectroscopy was used to examine intramolecular vibrational interactions in 2 -fluoroethanol (2FE) and 1,2-difluoroethane (DFE). A high resolution infrared spectrophotometer capable of better than 10 MHz spectral resolution was designed and constructed. The excitation source consists of three lasers: an argon-ion pumped dye laser which pumps a color -center laser. The infrared beam from the color-center laser is used to excite sample molecules which are rotationally and vibrationally cooled in a supersonic molecular beam. Rovibrational excitation of the sample molecules is detected by monitoring the kinetic energy of the molecular beam with a bolometer. The high resolution infrared spectrum of 2FE was collected and analyzed over the 2977-2990 cm^ {-1}^ectral region. This region contains the asymmetric CH stretch on the fluorinated carbon. The spectrum revealed extensive perturbations in the rotational fine structure. Analysis of these perturbations has provided a quantitative measure of selective vibrational mode coupling between the C-H stretch and its many neighboring dark vibrational modes. Interestingly, excitation of the C-H stretch is known to induce a photoisomerization reaction between 2FE's Gg^' and Tt conformers. Implications of the role of mode coupling in the reaction mechanism are also addressed. Similarly, the high resolution infrared spectrum of DFE was collected and analyzed over the 2978-2996 cm ^{-1}^ectral region. This region contains the symmetric combination of asymmetric C-H stretches in DFE. Perturbations in the rotational fine structure indicate vibrational mode coupling to a single dark vibrational state. The dark state is split by approximately 19 cm^{-1} due to tunneling between two identical gauche conformers. The coupling mechanism is largely anharmonic with a minor component of B/C-plane Coriolis coupling. Effects of centrifugal distortion along the molecular A-axis are also observed. The coupled vibrational mode has been identified as containing C-C torsion, CCF bend and CH_2 rock. As in 2FE, DFE undergoes an isomerization reaction upon excitation of the C-H stretch. Coupling between the C-H stretch and C-C torsion is addressed with respect to the reaction mechanism.

Design and development of broadband piezoelectric vibration energy harvester based on compliant orthoplanar spring

NASA Astrophysics Data System (ADS)

Dhote, Sharvari

With advancement in technology, power requirements are reduced drastically for sensor nodes. The piezoelectric vibration energy harvesters generate sufficient power to low-powered sensor nodes. The main requirement of energy harvester is to provide a broad bandwidth. A conventional linear harvester does not satisfy this requirement. Therefore, the research focus is shifted to exploiting nonlinearity to widen the bandwidth of the harvester. Although nonlinear techniques are promising for broadening a bandwidth, reverse sweep shows reduced response as compared to the forward sweep. To overcome this issue, this thesis presents the design and development of a broadband piezoelectric vibration energy harvester based on a nonlinear multi-frequency compliant orthoplanar spring. This thesis is divided into three parts. The first part presents the design and experimental study of a tri-leg compliant orthoplanar spring for a broadband energy harvesting. The harvester performance is enhanced through the use of lightweight masses, which bring nonlinear vibration modes closer. The performance of the harvester is analyzed through development of a mathematical model based on the Duffing oscillator. The experimental and numerical results are in good agreement. The parametric study shows that an optimum performance is achieved by further reducing a gap in between the vibration modes using different weight masses. In the second part of the research, multiple (bi, quad and pent) leg compliant orthoplanar springs are designed to understand their role in expanding the bandwidth and reducing gap between vibration modes. The designed harvesters are compared by calculating the figure of merits. The quad-leg design provides a better performance in terms of power density and bandwidth among all the designs. The reverse sweep response is comparable to the forward sweep in terms of bandwidth. In the final part, a magnetic force is applied to the tri-leg harvester, which enhanced the voltage output and bandwidth. In addition, vibration modes have been brought even closer by reducing the gap between the modes. Overall, the proposed harvester performance is significantly improved using multiple legs attached with piezoelectric plates and masses, bringing the modes closer in the forward and reverse sweeps, making it advantageous to harvest energy from wideband environmental vibrations.

Method for enriching a middle isotope using vibration-vibration pumping

DOEpatents

Rich, Joseph W.; Homicz, Gregory F.; Bergman, Richard C.

1989-01-01

Method for producing isotopically enriched material by vibration-vibration excitation of gaseous molecules wherein a middle mass isotope of an isotopic mixture including lighter and heavier mass isotopes preferentially populates a higher vibrational mode and chemically reacts to provide a product in which it is enriched. The method can be used for vibration-vibration enrichment of .sup.17 O in a CO reactant mixture.

Nonlinear dynamics and control of a vibrating rectangular plate

NASA Technical Reports Server (NTRS)

Shebalin, J. V.

1983-01-01

The von Karman equations of nonlinear elasticity are solved for the case of a vibrating rectangular plate by meams of a Fourier spectral transform method. The amplification of a particular Fourier mode by nonlinear transfer of energy is demonstrated for this conservative system. The multi-mode system is reduced to a minimal (two mode) system, retaining the qualitative features of the multi-mode system. The effect of a modal control law on the dynamics of this minimal nonlinear elastic system is examined.

Analytical and experimental vibration studies of a 1/8-scale shuttle orbiter

NASA Technical Reports Server (NTRS)

Pinson, L. D.

1975-01-01

Natural frequencies and mode shapes for four symmetric vibration modes and four antisymmetric modes are compared with predictions based on NASTRAN finite-element analyses. Initial predictions gave poor agreement with test data; an extensive investigation revealed that the major factors influencing agreement were out-of-plane imperfections in fuselage panels and a soft fin-fuselage connection. Computations with a more refined analysis indicated satisfactory frequency predictions for all modes studied, within 11 percent of experimental values.

Chains of benzenes with lithium-atom adsorption: Vibrations and spontaneous symmetry breaking

NASA Astrophysics Data System (ADS)

Ortiz, Yenni P.; Stegmann, Thomas; Klein, Douglas J.; Seligman, Thomas H.

2017-09-01

We study effects of different configurations of adsorbates on the vibrational modes as well as symmetries of polyacenes and poly-p-phenylenes focusing on lithium atom adsorption. We found that the spectra of the vibrational modes distinguish the different configurations. For more regular adsorption schemes the lowest states are bending and torsion modes of the skeleton, which are essentially followed by the adsorbate. On poly-p-phenylenes we found that lithium adsorption reduces and often eliminates the torsion between rings thus increasing symmetry. There is spontaneous symmetry breaking in poly-p-phenylenes due to double adsorption of lithium atoms on alternating rings.

MODE IDENTIFICATION OF AN ARCH DAM BY A DYNAMIC AIR-GUN TEST.

USGS Publications Warehouse

Liu, Hsi-Ping; Fedock, Joseph J.; Fletcher, Jon B.

1986-01-01

Thirteen natural frequencies of a concrete arch dam (Monticello Dam near Sacramento, California) have been identified by using a dynamic testing method which employs an air gun firing in the reservoir as the excitation source. These vibrations modes are determined from the peak responses in the Fourier amplitude spectra of the free-vibration data recorded at three crest locations using three-component geophones. Comparisons of the first five natural frequencies with results obtained by forced vibration tests using rotating mass shakers show good agreement. The next eight higher-frequency modes, not previously identified, are determined from data of the present tests.

Acoustic vibrations of metal nano-objects: Time-domain investigations

NASA Astrophysics Data System (ADS)

Crut, Aurélien; Maioli, Paolo; Del Fatti, Natalia; Vallée, Fabrice

2015-01-01

Theoretical and time-domain experimental investigations of the vibrational acoustic response of nano-objects are described focusing on metallic ones. Acoustic vibrations are modeled using a macroscopic-like approach based on continuum mechanics with the proper boundary conditions, a model which yields results in excellent agreement with the experimental ones and those of atomistic calculations, down to the nanometric scale. Vibrational mode excitation and detection mechanisms and the associated mode selection in ultrafast pump-probe spectroscopy are discussed, and the measured time-dependent signals in single and ensemble of nanoparticles modeled. The launched modes, their period and their damping rate are compared to experimental results obtained on ensembles of nano-objects with different composition, morphology and environment, and with size ranging from one to hundreds of nanometers. Recent extension of time-domain spectroscopy to individual nano-objects has shed new light on the vibrational responses of isolated nanoparticles, in particular on their damping, but also raises questions on the origin of its large particle to particle dispersion.

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

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

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach ismore » found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.« less

Nonlinear network model analysis of vibrational energy transfer and localisation in the Fenna-Matthews-Olson complex

NASA Astrophysics Data System (ADS)

Morgan, Sarah E.; Cole, Daniel J.; Chin, Alex W.

2016-11-01

Collective protein modes are expected to be important for facilitating energy transfer in the Fenna-Matthews-Olson (FMO) complex of photosynthetic green sulphur bacteria, however to date little work has focussed on the microscopic details of these vibrations. The nonlinear network model (NNM) provides a computationally inexpensive approach to studying vibrational modes at the microscopic level in large protein structures, whilst incorporating anharmonicity in the inter-residue interactions which can influence protein dynamics. We apply the NNM to the entire trimeric FMO complex and find evidence for the existence of nonlinear discrete breather modes. These modes tend to transfer energy to the highly connected core pigments, potentially opening up alternative excitation energy transfer routes through their influence on pigment properties. Incorporating localised modes based on these discrete breathers in the optical spectra calculations for FMO using ab initio site energies and excitonic couplings can substantially improve their agreement with experimental results.

Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy

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

Slenkamp, Karla M.; Lynch, Michael S.; Van Kuiken, Benjamin E.

2014-02-28

Using polarization-selective two-dimensional infrared (2D IR) spectroscopy, we measure anharmonic couplings and angles between the transition dipole moments of the four cyanide stretching (ν{sub CN}) vibrations found in [(NH{sub 3}){sub 5}Ru{sup III}NCFe{sup II}(CN){sub 5}]{sup −} (FeRu) dissolved in D{sub 2}O and formamide and [(NC){sub 5}Fe{sup II}CNPt{sup IV}(NH{sub 3}){sub 4}NCFe{sup II}(CN){sub 5}]{sup 4−} (FePtFe) dissolved in D{sub 2}O. These cyanide-bridged transition metal complexes serve as model systems for studying the role of high frequency vibrational modes in ultrafast photoinduced charge transfer reactions. Here, we focus on the spectroscopy of the ν{sub CN} modes in the electronic ground state. The FTIR spectramore » of the ν{sub CN} modes of the bimetallic and trimetallic systems are strikingly different in terms of frequencies, amplitudes, and lineshapes. The experimental 2D IR spectra of FeRu and FePtFe and their fits reveal a set of weakly coupled anharmonic ν{sub CN} modes. The vibrational mode anharmonicities of the individual ν{sub CN} modes range from 14 to 28 cm{sup −1}. The mixed-mode anharmonicities range from 2 to 14 cm{sup −1}. In general, the bridging ν{sub CN} mode is most weakly coupled to the radial ν{sub CN} mode, which involves the terminal CN ligands. Measurement of the relative transition dipole moments of the four ν{sub CN} modes reveal that the FeRu molecule is almost linear in solution when dissolved in formamide, but it assumes a bent geometry when dissolved in D{sub 2}O. The ν{sub CN} modes are modelled as bilinearly coupled anharmonic oscillators with an average coupling constant of 6 cm{sup −1}. This study elucidates the role of the solvent in modulating the molecular geometry and the anharmonic vibrational couplings between the ν{sub CN} modes in cyanide-bridged transition metal mixed valence complexes.« less

The impact of symmetric modes on intramolecular electron transfer: A semi-classical approach

NASA Astrophysics Data System (ADS)

Coropceanu, Veaceslav; Boldyrev, Sergei I.; Risko, Chad; Brédas, Jean-Luc

2006-07-01

We have generalized the Hush equations developed for the analysis of intervalence charge-transfer bands by including into the model the interaction with symmetric vibrations. Our results indicate that in symmetric class-II systems the maximum of the intervalence charge-transfer band is equal to the reorganization energy λ related to the antisymmetric vibrations as is the case in the conventional Hush model. In contrast, the corresponding transition dipole moment and the activation barrier for thermal electron transfer, in addition to their dependence on λ, also depend on the reorganization energy L related to symmetric vibrational modes. We show that the interaction with symmetric vibrational modes reduces the activation barrier and that the thermal electron-transfer rates derived on the basis of a Hush-type analysis of the optical data are generally underestimated.

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

PubMed Central

Wang, Aixing; Sun, Lifeng; Fang, Chao; Liu, Yibao

2013-01-01

The vibrational nonlinear dynamics of HOBr in the bending and O–Br stretching coordinates with anharmonicity and Fermi 2:1 coupling are studied with dynamical potentials in this article. The result shows that the H–O stretching vibration mode has significantly different effects on the coupling between the O–Br stretching mode and the H–O–Br bending mode under different Polyad numbers. The dynamical potentials and the corresponding phase space trajectories are obtained when the Polyad number is 27, for instance, and the fixed points in the dynamical potentials of HOBr are shown to govern the various quantal environments in which the vibrational states lie. Furthermore, it is also found that the quantal environments could be identified by the numerical values of action integrals, which is consistent with former research. PMID:23462512

Exposure to mobile phone electromagnetic field radiation, ringtone and vibration affects anxiety-like behaviour and oxidative stress biomarkers in albino wistar rats.

PubMed

Shehu, Abubakar; Mohammed, Aliyu; Magaji, Rabiu Abdussalam; Muhammad, Mustapha Shehu

2016-04-01

Research on the effects of Mobile phone radio frequency emissions on biological systems has been focused on noise and vibrations as auditory stressors. This study investigated the potential effects of exposure to mobile phone electromagnetic field radiation, ringtone and vibration on anxiety-like behaviour and oxidative stress biomarkers in albino wistar rats. Twenty five male wistar rats were randomly divided into five groups of 5 animals each: group I: exposed to mobile phone in switched off mode (control), group II: exposed to mobile phone in silent mode, group III: exposed to mobile phone in vibration mode, group IV: exposed to mobile phone in ringtone mode, group V: exposed to mobile phone in vibration and ringtone mode. The animals in group II to V were exposed to 10 min call (30 missed calls for 20 s each) per day for 4 weeks. Neurobehavioural studies for assessing anxiety were carried out 24 h after the last exposure and the animals were sacrificed. Brain samples were collected for biochemical evaluation immediately. Results obtained showed a significant decrease (P < 0.05) in open arm duration in all the experimental groups when compared to the control. A significant decrease (P < 0.05) was also observed in catalase activity in group IV and V when compared to the control. In conclusion, the results of the present study indicates that 4 weeks exposure to electromagnetic radiation, vibration, ringtone or both produced a significant effect on anxiety-like behavior and oxidative stress in young wistar rats.

Peculiarities of the Third Natural Frequency Vibrations of a Cantilever for the Improvement of Energy Harvesting

PubMed Central

Ostasevicius, Vytautas; Janusas, Giedrius; Milasauskaite, Ieva; Zilys, Mindaugas; Kizauskiene, Laura

2015-01-01

This paper focuses on several aspects extending the dynamical efficiency of a cantilever beam vibrating in the third mode. A few ways of producing this mode stimulation, namely vibro-impact or forced excitation, as well as its application for energy harvesting devices are proposed. The paper presents numerical and experimental analyses of novel structural dynamics effects along with an optimal configuration of the cantilever beam. The peculiarities of a cantilever beam vibrating in the third mode are related to the significant increase of the level of deformations capable of extracting significant additional amounts of energy compared to the conventional harvester vibrating in the first mode. Two types of a piezoelectric vibrating energy harvester (PVEH) prototype are analysed in this paper: the first one without electrode segmentation, while the second is segmented using electrode segmentation at the strain nodes of the third vibration mode to achieve effective operation at the third resonant frequency. The results of this research revealed that the voltage generated by any segment of the segmented PVEH prototype excited at the third resonant frequency demonstrated a 3.4–4.8-fold increase in comparison with the non-segmented prototype. Simultaneously, the efficiency of the energy harvester prototype also increased at lower resonant frequencies from 16% to 90%. The insights presented in the paper may serve for the development and fabrication of advanced piezoelectric energy harvesters which would be able to generate a considerably increased amount of electrical energy independently of the frequency of kinematical excitation. PMID:26029948

Interface conductance modal analysis of lattice matched InGaAs/InP

NASA Astrophysics Data System (ADS)

Gordiz, Kiarash; Henry, Asegun

2016-05-01

We studied the heat conduction at InGaAs/InP interfaces and found that the total value of interface conductance was quite high ˜830 MW m-2 K-1. The modal contributions to the thermal interface conductance (TIC) were then investigated to determine the mode responsible. Using the recently developed interface conductance modal analysis method, we showed that more than 70% of the TIC arises from extended modes in the system. The lattice dynamics calculations across the interface revealed that, unlike any other interfaces previously studied, the different classes of vibration around the interface of InGaAs/InP naturally segregate into distinct regions with respect to frequency. In addition, interestingly, the entire region of frequency overlap between the sides of the interface is occupied by extended modes, whereby the two materials vibrate together with a single frequency. We also mapped the correlations between modes, which showed that the contribution by extended modes to the TIC primarily arises from coupling to the modes that have the same frequencies of vibration (i.e., autocorrelations). Moreover, interfacial modes despite their low population still contribute more than 6% to interfacial thermal transport. The analysis sheds light on the nature of heat conduction by different classes of vibration that exist in interfacial systems, which has technological relevance to applications such as thermophotovoltaics and optoelectronics.

Vibrational mode and sound radiation of electrostatic speakers using circular and annular diaphragms

NASA Astrophysics Data System (ADS)

Huang, Yu-Hsi; Chiang, Hsin-Yuan

2016-06-01

This study modeled two diaphragms comprising a pair of indium tin oxide (ITO) transparent plates sandwiching a vibrating diaphragm to create circular (30 mm radius) and annular (30 mm outer and 3 mm inner radius) push-pull electrostatic speakers. We then measured the displacement amplitudes and mode shapes produced by the devices. Vibration characteristics were used to predict sound pressure levels (SPLs) using the lumped parameter method (LPM) and distributed parameter method (DPM). The two measurement results obtained using a laser system were compared to the SPLs obtained using traditional acoustic measurement (AM) from 20 Hz to 20 kHz in order to verify our predictions. When using LPM and DPM, the SPL prediction results in the first three symmetric modes were in good agreement with the AM results. Under the assumption of linear operations, the DPM and amplitude-fluctuation electronic speckle pattern interferometry (ESPI) techniques proved effective in determining the visualization of mode shape (0,1)-(0,3). The use of ITO plates is a practical technique for the prediction of SPL, as well as measurement of mode shapes. The four evaluation methods, i.e. LPM, DPM, ESPI and AM, present a high degree of consistency with regard to vibrational mode and sound radiation characteristics.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Local vibrational modes of the formic acid dimer - the strength of the double hydrogen bond

NASA Astrophysics Data System (ADS)

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

2013-07-01

The 24 normal and 24 local vibrational modes of the formic acid dimer formed by two trans formic acid monomers to a ring (TT1) are analysed utilising preferentially experimental frequencies, but also CCSD(T)/CBS and ωB97X-D harmonic vibrational frequencies. The local hydrogen bond (HB) stretching frequencies are at 676 cm-1 and by this 482 and 412 cm-1 higher compared to the measured symmetric and asymmetric HB stretching frequencies at 264 and 194 cm-1. The adiabatic connection scheme between local and normal vibrational modes reveals that the lowering is due to the topology of dimer TT1, mass coupling, and avoided crossings involving the HṡṡṡOC bending modes. The HB local mode stretching force constant is related to the strength of the HB whereas the normal mode stretching force constant and frequency lead to an erroneous underestimation of the HB strength. The HB in TT1 is stabilised by electron delocalisation in the O=C-O units fostered by forming a ring via double HBs. This implies that the CO apart from the OH local stretching frequencies reflect the strength of the HB via their red or blue shifts relative to their corresponding values in trans formic acid.

Control System Damps Vibrations

NASA Technical Reports Server (NTRS)

Kopf, E. H., Jr.; Brown, T. K.; Marsh, E. L.

1983-01-01

New control system damps vibrations in rotating equipment with help of phase-locked-loop techniques. Vibrational modes are controlled by applying suitable currents to drive motor. Control signals are derived from sensors mounted on equipment.

Development of a two-dimensional binning model for N{sub 2}–N relaxation in hypersonic shock conditions

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

Zhu, Tong, E-mail: tongzhu2@illinois.edu; Levin, Deborah A., E-mail: deblevin@illinois.edu; Li, Zheng, E-mail: zul107@psu.edu

2016-08-14

A high fidelity internal energy relaxation model for N{sub 2}–N suitable for use in direct simulation Monte Carlo (DSMC) modeling of chemically reacting flows is proposed. A novel two-dimensional binning approach with variable bin energy resolutions in the rotational and vibrational modes is developed for treating the internal mode of N{sub 2}. Both bin-to-bin and state-specific relaxation cross sections are obtained using the molecular dynamics/quasi-classical trajectory (MD/QCT) method with two potential energy surfaces as well as the state-specific database of Jaffe et al. The MD/QCT simulations of inelastic energy exchange between N{sub 2} and N show that there is amore » strong forward-preferential scattering behavior at high collision velocities. The 99 bin model is used in homogeneous DSMC relaxation simulations and is found to be able to recover the state-specific master equation results of Panesi et al. when the Jaffe state-specific cross sections are used. Rotational relaxation energy profiles and relaxation times obtained using the ReaxFF and Jaffe potential energy surfaces (PESs) are in general agreement but there are larger differences between the vibrational relaxation times. These differences become smaller as the translational temperature increases because the difference in the PES energy barrier becomes less important.« less

A vibrational spectroscopic study of the borate mineral ezcurrite Na4B10O17·7H2O - Implications for the molecular structure

NASA Astrophysics Data System (ADS)

Frost, Ray L.; López, Andrés; Theiss, Frederick L.; Scholz, Ricardo; Belotti, Fernanda M.

2014-07-01

We have studied the boron containing mineral ezcurrite Na4B10O17·7H2O using electron microscopy and vibrational spectroscopy. Both tetrahedral and trigonal boron units are observed. The nominal resolution of the Raman spectrometer is of the order of 2 cm-1 and as such is sufficient enough to identify separate bands for the stretching bands of the two boron isotopes. The Raman band at 1037 cm-1 is assigned to BO stretching vibration. Raman bands at 1129, 1163, 1193 cm-1 are attributed to BO stretching vibration of the tetrahedral units. The Raman band at 947 cm-1 is attributed to the antisymmetric stretching modes of tetrahedral boron. The sharp Raman peak at 1037 cm-1 is from the 11-B component such a mode, then it should have a smaller 10-B satellite near (1.03) × (1037) = 1048 cm-1, and indeed a small peak at 1048 is observed. The broad Raman bands at 3186, 3329, 3431, 3509, 3547 and 3576 cm-1 are assigned to water stretching vibrations. Broad infrared bands at 3170, 3322, 3419, 3450, 3493, 3542, 3577 and 3597 cm-1 are also assigned to water stretching vibrations. Infrared bands at 1330, 1352, 1389, 1407, 1421 and 1457 cm-1 are assigned to the antisymmetric stretching vibrations of trigonal boron. The observation of so many bands suggests that there is considerable variation in the structure of ezcurrite. Infrared bands at 1634, 1646 and 1681 cm-1 are assigned to water bending modes. The number of water bending modes is in harmony with the number of water stretching vibrations.

Genetic algorithm based active vibration control for a moving flexible smart beam driven by a pneumatic rod cylinder

NASA Astrophysics Data System (ADS)

Qiu, Zhi-cheng; Shi, Ming-li; Wang, Bin; Xie, Zhuo-wei

2012-05-01

A rod cylinder based pneumatic driving scheme is proposed to suppress the vibration of a flexible smart beam. Pulse code modulation (PCM) method is employed to control the motion of the cylinder's piston rod for simultaneous positioning and vibration suppression. Firstly, the system dynamics model is derived using Hamilton principle. Its standard state-space representation is obtained for characteristic analysis, controller design, and simulation. Secondly, a genetic algorithm (GA) is applied to optimize and tune the control gain parameters adaptively based on the specific performance index. Numerical simulations are performed on the pneumatic driving elastic beam system, using the established model and controller with tuned gains by GA optimization process. Finally, an experimental setup for the flexible beam driven by a pneumatic rod cylinder is constructed. Experiments for suppressing vibrations of the flexible beam are conducted. Theoretical analysis, numerical simulation and experimental results demonstrate that the proposed pneumatic drive scheme and the adopted control algorithms are feasible. The large amplitude vibration of the first bending mode can be suppressed effectively.

Modified relaxation dynamics and coherent energy exchange in coupled vibration-cavity polaritons

PubMed Central

Dunkelberger, A. D.; Spann, B. T.; Fears, K. P.; Simpkins, B. S.; Owrutsky, J. C.

2016-01-01

Coupling vibrational transitions to resonant optical modes creates vibrational polaritons shifted from the uncoupled molecular resonances and provides a convenient way to modify the energetics of molecular vibrations. This approach is a viable method to explore controlling chemical reactivity. In this work, we report pump–probe infrared spectroscopy of the cavity-coupled C–O stretching band of W(CO)6 and the direct measurement of the lifetime of a vibration-cavity polariton. The upper polariton relaxes 10 times more quickly than the uncoupled vibrational mode. Tuning the polariton energy changes the polariton transient spectra and relaxation times. We also observe quantum beats, so-called vacuum Rabi oscillations, between the upper and lower vibration-cavity polaritons. In addition to establishing that coupling to an optical cavity modifies the energy-transfer dynamics of the coupled molecules, this work points out the possibility of systematic and predictive modification of the excited-state kinetics of vibration-cavity polariton systems. PMID:27874010

High-Power Piezoelectric Vibration Characteristics of Textured SrBi2Nb2O9 Ceramics

NASA Astrophysics Data System (ADS)

Kawada, Shinichiro; Ogawa, Hirozumi; Kimura, Masahiko; Shiratsuyu, Kosuke; Niimi, Hideaki

2006-09-01

The high-power piezoelectric vibration characteristics of textured SrBi2Nb2O9 (SBN) ceramics, that is bismuth-layer-structured ferroelectrics, were studied in the longitudinal mode (33-mode) by constant current driving method and compared with those of ordinary randomly oriented SBN and widely used Pb(Ti,Zr)O3 (PZT) ceramics. In the case of textured SBN ceramics, resonant properties are stable up to a vibration velocity of 2.6 m/s. Vibration velocity at resonant frequency increases proportionally with the applied electric field, and resonant frequency is almost constant in high-vibration-velocity driving. On the other hand, in the case of randomly oriented SBN and PZT ceramics, the increase in vibration velocity is not proportional to the applied high electric field, and resonant frequency decreases with increasing vibration velocity. The resonant sharpness Q of textured SBN ceramics is about 2000, even at a vibration velocity of 2.6 m/s. Therefore, textured SBN ceramics are good candidates for high-power piezoelectric applications.

Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers

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

Belo, Ezequiel A.; Pereira, Jose E. M.; Freire, Paulo T. C.

Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.

Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers

DOE PAGES

Belo, Ezequiel A.; Pereira, Jose E. M.; Freire, Paulo T. C.; ...

2018-01-01

Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.

Output Feedback Slewing Control of Flewible Spacecraft by

NASA Astrophysics Data System (ADS)

Kim, Daesik; Kim, Chun-Hwey; Bang, Hyochoong

1997-12-01

Slewing maneuver and vibration suppression control of flexible spacecraft model by Lyapunov stability theory are considered. The specific model considered in this paper consists of a rigid hub with an elastic appendage attached to the central hub and tip mass. Attitude control to point and stabilize single axis using reaction wheel type device is tested. To control all flexible modes is so critical to designing an active control law. We therefore considered an direct output feeback control design by using Lyapunov stability theory. It is shown that the ouput feedback control law design with proposed configuration gives satisfactory result in slewing performance and vibration suppression control.

The dance of molecules: new dynamical perspectives on highly excited molecular vibrations.

PubMed

Kellman, Michael E; Tyng, Vivian

2007-04-01

At low energies, molecular vibrational motion is described by the normal modes model. This model breaks down at higher energy, with strong coupling between normal modes and onset of chaotic dynamics. New anharmonic modes are born in bifurcations, or branchings of the normal modes. Knowledge of these new modes is obtained through the window of frequency-domain spectroscopy, using techniques of nonlinear classical dynamics. It may soon be possible to "watch" molecular rearrangement reactions spectroscopically. Connections are being made with reaction rate theories, condensed phase systems, and motions of electrons in quantum dots.

The Finite Element Simulation of the Upper Airway of Patients with Moderate and Severe Obstructive Sleep Apnea Hypopnea Syndrome

PubMed Central

Luo, Huiping; Scholp, Austin

2017-01-01

Objectives To investigate the snoring modes of patients with Obstructive Sleep Apnea Hypopnea Syndrome and to discover the main sources of snoring in soft tissue vibrations. Methods A three-dimensional finite element model was developed with SolidEdge to simulate the human upper airway. The inherent modal simulation was conducted to obtain the frequencies and the corresponding shapes of the soft tissue vibrations. The respiration process was simulated with the fluid-solid interaction method through ANSYS. Results The first 6 orders of modal vibration were 12 Hz, 18 Hz, 21 Hz, 22 Hz, 36 Hz, and 39 Hz. Frequencies of modes 1, 2, 4, and 5 were from tongue vibrations. Frequencies of modes 3 and 6 were from soft palate vibrations. Steady pressure distribution and air distribution lines in the upper airway were shown clearly in the fluid-solid interaction simulation results. Conclusions We were able to observe the vibrations of soft tissue and the modeled airflow by applying the finite element methods. Future studies could focus on improving the soft tissues vibration compliances by adjusting the model parameters. Additionally, more attention should be paid to vibrational components below 20 Hz when performing an acoustic analysis of human snore sounds due to the presence of these frequencies in this model. PMID:29204444

The Finite Element Simulation of the Upper Airway of Patients with Moderate and Severe Obstructive Sleep Apnea Hypopnea Syndrome.

PubMed

Luo, Huiping; Scholp, Austin; Jiang, Jack J

2017-01-01

To investigate the snoring modes of patients with Obstructive Sleep Apnea Hypopnea Syndrome and to discover the main sources of snoring in soft tissue vibrations. A three-dimensional finite element model was developed with SolidEdge to simulate the human upper airway. The inherent modal simulation was conducted to obtain the frequencies and the corresponding shapes of the soft tissue vibrations. The respiration process was simulated with the fluid-solid interaction method through ANSYS. The first 6 orders of modal vibration were 12 Hz, 18 Hz, 21 Hz, 22 Hz, 36 Hz, and 39 Hz. Frequencies of modes 1, 2, 4, and 5 were from tongue vibrations. Frequencies of modes 3 and 6 were from soft palate vibrations. Steady pressure distribution and air distribution lines in the upper airway were shown clearly in the fluid-solid interaction simulation results. We were able to observe the vibrations of soft tissue and the modeled airflow by applying the finite element methods. Future studies could focus on improving the soft tissues vibration compliances by adjusting the model parameters. Additionally, more attention should be paid to vibrational components below 20 Hz when performing an acoustic analysis of human snore sounds due to the presence of these frequencies in this model.

Structural and vibrational investigations of a neurotransmitter molecule: Serotonin (5-hydroxy tryptamine)

NASA Astrophysics Data System (ADS)

Jha, Omkant; Yadav, R. A.

2016-11-01

Structural and vibrational studies have been carried out for the most stable conformer of serotonin (5-HT) at the DFT/B3LYP/6-311++G** level using the Gaussian 09 software. In light of the computed vibrational parameters the observed IR and Raman frequencies have been analyzed. To help assign the vibrational fundamentals the GAR2PED software has been used to compute PEDs. Several of the fundamentals are drastically changed in going from indole to serotonin. The two NH bonds of the NH2 group are slightly different possibly due to bonding of the two H atoms of the NH2 group with different atoms. The rocking and wagging modes of the NH2 groups show mixing with the other modes while the remaining four modes are pure group modes. The Kekule phenyl ring stretching mode is found to remain almost unchanged. The HOMO-LUMO energy gap supports to pharmacological active property of the serotonin molecule. The HOMO and LUMO study suggests the existence of charge transfer within the molecule. The NBO analysis has been carried out to gather information regarding the proper and improper hydrogen bonds.

Free in-plane vibration of circular arches.

NASA Technical Reports Server (NTRS)

Veletsos, A. S.; Austin, W. J.; Lopes Pereira, C. A.; Wung, S.-J.

1972-01-01

Numerical data are presented for the natural frequencies and modes of vibration of hinged and fixed, uniform, circular arches vibrating in their own plane, and the effects of the various parameters affecting the response are analyzed. It is shown that the vibrational modes may be almost purely flexural, or almost purely extensional, or the extensional and flexural actions may be strongly coupled. The conditions of occurrence of each type of behavior are defined, and simple approximate formulas are derived; using these formulas, the free vibrational characteristics of arches may be estimated to a satisfactory degree of accuracy for most practical applications. The approach used to derive the approximate formulas may also be applied to arches having other boundary conditions, shapes, or distributions of stiffness and mass.

Tapered Polymer Fiber Sensors for Reinforced Concrete Beam Vibration Detection.

PubMed

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

2016-12-16

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

Tapered Polymer Fiber Sensors for Reinforced Concrete Beam Vibration Detection

PubMed Central

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

2016-01-01

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

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

Liu, Rumeng; Wang, Lifeng, E-mail: walfe@nuaa.edu.cn

The nonlinear thermal vibration behavior of a single-walled carbon nanotube (SWCNT) is investigated by molecular dynamics simulation and a nonlinear, nonplanar beam model. Whirling motion with energy transfer between flexural motions is found in the free vibration of the SWCNT excited by the thermal motion of atoms where the geometric nonlinearity is significant. A nonlinear, nonplanar beam model considering the coupling in two vertical vibrational directions is presented to explain the whirling motion of the SWCNT. Energy in different vibrational modes is not equal even over a time scale of tens of nanoseconds, which is much larger than the periodmore » of fundamental natural vibration of the SWCNT at equilibrium state. The energy of different modes becomes equal when the time scale increases to the microsecond range.« less

Vibrational analysis and quantum chemical calculations of 2,2‧-bipyridine Zinc(II) halide complexes

NASA Astrophysics Data System (ADS)

Ozel, Aysen E.; Kecel, Serda; Akyuz, Sevim

2007-05-01

In this study the molecular structure and vibrational spectra of Zn(2,2'-bipyridine)X 2 (X = Cl and Br) complexes were studied in their ground states by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimization, vibrational wavenumber and intensity calculations of free and coordinated 2,2'-bipyridine were carried out with the Gaussian03 program package by using Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP functional and 6-31G (d,p) basis set. The total energy distributions (TED) of the vibrational modes were calculated by using Scaled Quantum Mechanical (SQM) analysis. Fundamentals were characterised by their total energy distributions. Coordination sensitive modes of 2,2'-bipyridine were determined.

Hydrogen vibrations in austenitic fcc Fe-Cr-Mn-Ni steels

NASA Astrophysics Data System (ADS)

Danilkin, S. A.; Fuess, H.; Wipf, H.; Ivanov, A.; Gavriljuk, V. G.; Delafosse, D.; Magnin, T.

2003-07-01

By neutron spectroscopy, we studied vibrations of H interstitials in two austenitic fcc steels (Fe0.55Cr0.20Mn0.10Ni0.15 and Fe0.54Cr0.27Ni0.19) doped with 0.37 and 0.33 at% H. The band modes, in which H vibrates with its metal neighbours, cause a weak intensity in the energy range of the acoustic vibrations of the H-free steels. The energies of the fundamental and the twofold local-mode excitations, in which H vibrates against its metal neighbours, were ~ 130 and ~ 260 meV, respectively. The respective peaks in the spectra were broadened because the metal neighbours of H, and thus its vibrational energies, vary from interstitial site to interstitial site. The above energy values support an H occupation of octahedral interstitial sites.

Fibre optic sensor based measurements of flow-induced vibration in a liquid metal cooled nuclear reactor set-up

NASA Astrophysics Data System (ADS)

De Pauw, B.; Vanlanduit, S.; Van Tichelen, K.; Geernaert, T.; Thienpont, H.; Berghmans, F.

2017-04-01

Fuel assembly vibrations in nuclear reactor cores should not be excessive as these can compromise the lifetime of the assembly and lead to safety hazards. This issue is particularly relevant to new reactor designs that use liquid metal coolants. We therefore demonstrate accurate measurements of the vibrations of a fuel assembly in a lead-bismuth eutectic cooled installation with fibre Bragg grating (FBG) based sensors. The use of FBGs in combination with a dedicated sensor integration approach allows accounting for the severe geometrical constraints and providing for the required minimal intrusiveness of the instrumentation, identifying the vibration modes with required accuracy and observing the differences between the vibration amplitudes of the individual fuel pins as well as evidencing a low frequency fuel pin vibration mode resulting from the supports.

Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application

NASA Astrophysics Data System (ADS)

Schmitz, Matthias; Tavan, Paul

2004-12-01

Hybrid molecular dynamics (MD) simulations, which combine density functional theory (DFT) descriptions of a molecule with a molecular mechanics (MM) modeling of its solvent environment, have opened the way towards accurate computations of solvation effects in the vibrational spectra of molecules. Recently, Wheeler et al. [ChemPhysChem 4, 382 (2002)] have suggested to compute these spectra from DFT/MM-MD trajectories by diagonalizing the covariance matrix of atomic fluctuations. This so-called principal mode analysis (PMA) allegedly can replace the well-established approaches, which are based on Fourier transform methods or on conventional normal mode analyses. By scrutinizing and revising the PMA approach we identify five conditions, which must be guaranteed if PMA is supposed to render exact vibrational frequencies. Besides specific choices of (a) coordinates and (b) coordinate systems, these conditions cover (c) a harmonic intramolecular potential, (d) a complete thermal equilibrium within the molecule, and (e) a molecular Hamiltonian independent of time. However, the PMA conditions [(c)-(d)] and [(c)-(e)] are generally violated in gas phase DFT-MD and liquid phase DFT/MM-MD trajectories, respectively. Based on a series of simple analytical model calculations and on the analysis of MD trajectories calculated for the formaldehyde molecule in the gas phase (DFT) and in liquid water (DFT/MM) we show that in both phases the violation of condition (d) can cause huge errors in PMA frequency computations, whereas the inevitable violations of conditions (c) and (e), the latter being generic to the liquid phase, imply systematic and sizable underestimates of the vibrational frequencies by PMA. We demonstrate that the huge errors, which are caused by an incomplete thermal equilibrium violating (d), can be avoided if one introduces mode-specific temperatures Tj and calculates the frequencies from a "generalized virial" (GV) expression instead from PMA. Concerning ways to additionally remove the remaining errors, which GV still shares with PMA, we refer to Paper II of this work [M. Schmitz and P. Tavan, J. Chem. Phys. 121, 12247 (2004)].

Metamaterial Absorbers for Infrared Detection of Molecular Self-Assembled Monolayers

PubMed Central

Ishikawa, Atsushi; Tanaka, Takuo

2015-01-01

The emerging field of plasmonic metamaterials has introduced new degree of freedom to manipulate optical field from nano to macroscopic scale, offering an attractive platform for sensing applications. So far, metamaterial sensor concepts, however, have focused on hot-spot engineering to improve the near-field enhancement, rather than fully exploiting tailored material properties. Here, we present a novel spectroscopic technique based on the metamaterial infrared (IR) absorber allowing for a low-background detection scheme as well as significant plasmonic enhancement. Specifically, we experimentally demonstrate the resonant coupling of plasmonic modes of a metamaterial absorber and IR vibrational modes of a molecular self-assembled monolayer. The metamaterial consisting of an array of Au/MgF2/Au structures exhibits an anomalous absorption at ~3000 cm−1, which spectrally overlaps with C-H stretching vibrational modes. Symmetric/asymmetric C-H stretching modes of a 16-Mercaptohexadecanoic acid monolayer are clearly observed as Fano-like anti-resonance peaks within a broad plasmonic absorption of the metamaterial. Spectral analysis using Fano line-shape fitting reveals the underlying resonant interference in plasmon-molecular coupled systems. Our metamaterial approach achieves the attomole sensitivity with a large signal-to-noise ratio in the far-field measurement, thus may open up new avenues for realizing ultrasensitive IR inspection technologies. PMID:26229011

Experimental study on nonlinear vibrating of aluminum foam using electronic speckle pattern interferometry

NASA Astrophysics Data System (ADS)

Yang, Fujun; Ma, Yinhang; Tao, Nan; He, Xiaoyuan

2017-06-01

Due to its multi properties, including excellent stiffness-to-weight and strength-to-weight ratios, closed-cell aluminum and its alloy foams become candidate materials for use in many high-technology industries, such as the automotive and aerospace industries. For the efficient use of closed-cell foams in structural applications, it is necessary and important to detailly understand their mechanical characteristics. In this paper, the nonlinear vibration responses of the cantilever beams of closed-cell aluminum foams were investigated by use of electronic speckle pattern interferometry (ESPI). The nonlinear resonant mode shapes of testing specimens under harmonic excitation were measured. It is first time to obtain from the experimental results that there exist super-harmonic responses when the cantilever beams of closed-cell aluminum foam were forced to vibrate, which was caused by its specific cellular structures.

Two-dimensional infrared spectroscopy of intermolecular hydrogen bonds in the condensed phase.

PubMed

Elsaesser, Thomas

2009-09-15

Hydrogen bonding plays a key role in the structural, physical, and chemical properties of liquids such as water and in macromolecular structures such as proteins. Vibrational spectroscopy is an important tool for understanding hydrogen bonding because it provides a way to observe local molecular geometries and their interaction with the environment. Linear vibrational spectroscopy has mapped characteristic changes of vibrational spectra and the occurrence of new bands that form upon hydrogen bonding. However, linear vibrational spectroscopy gives very limited insight into ultrafast dynamics of the underlying molecular interactions, such as the motions of hydrogen-bonded groups, energy dissipation and delocalization, and the fluctuations within hydrogen-bonded structures that occur in the ultrafast time domain. Nonlinear vibrational spectroscopy with its femtosecond time resolution can discern these dynamic processes in real time and has emerged as an important tool for unraveling molecular dynamics and for quantifying interactions that govern the vibrational and structural dynamics of hydrogen bonds. This Account reviews recent progress originating from third-order nonlinear methods of coherent multidimensional vibrational spectroscopy. Ultrafast dynamics of intermolecular hydrogen bonds are addressed for a number of prototype systems: hydrogen-bonded carboxylic acid dimers in an aprotic liquid environment, the disordered fluctuating hydrogen-bond network of liquid water, and DNA oligomers interacting with water. Cyclic carboxylic acid dimers display a rich scheme of vibrational couplings, resulting in OH stretching absorption bands with highly complex spectral envelopes. Two-dimensional spectroscopy of acetic acid dimers in a nonpolar liquid environment demonstrates that multiple Fermi resonances of the OH stretching mode with overtones and combination tones of fingerprint vibrations dominate both the 2D and linear absorption spectra. The coupling of the OH stretching mode with low-frequency hydrogen-bonding modes leads to additional progressions and coherent low-frequency hydrogen-bond motions in the subpicosecond time domain. In water, the 2D spectra reveal ultrafast spectral diffusion on a sub-100 fs time scale caused by the ultrafast structural fluctuations of the strongly coupled hydrogen-bond network. Librational motions play a key role for the ultrafast loss of structural memory. Spectral diffusion rates are enhanced by resonant transfer of OH stretching quanta between water molecules, typically occurring on a 100 fs time scale. In DNA oligomers, femtosecond nonlinear vibrational spectroscopy resolves NH and OH stretching bands in the highly congested infrared spectra of these molecules, which contain alternating adenine-thymine pairs. Studies at different levels of hydration reveal the spectral signatures of water molecules directly interacting with the phosphate groups of DNA and of a second water species forming a fluctuating environment around the DNA oligomers. We expect that the application of 2D infrared spectroscopy in an extended spectral range will reveal the intrinsic coupling between water and specific functional units of DNA.

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.

Optical control of the coherent acoustic vibration of metal nanoparticles

NASA Astrophysics Data System (ADS)

Arbouet, A.; Del Fatti, N.; Vallee, F.

2006-04-01

Optical control of the coherent breathing vibrations of silver nanospheres is demonstrated using a high-sensitivity femtosecond pump-probe technique in a double-pump pulse configuration. Oscillation of the fundamental mode that usually dominates the time-domain vibrational response can thus be stopped, permitting observation of the first order radial mode and determination of its properties. These are found to be in agreement with the predictions of the model of an elastic sphere embedded in an elastic matrix.

The Shock and Vibration Digest. Volume 12, Number 11,

DTIC Science & Technology

1980-11-01

AD-A092 384 NAVAL RESEARCH LAB WASHINGTON DC SHOCK AND VIBRATION--ETC F/S 20/11 THE SHOCK AND VIBRATIO DIG 1 EST . VOLUME 12 . NUMBER I1.IU) NOV B0 J1...sections. he compared his results with ones obtained previously [ 12 , 14]. A significant number of studies 110, 15, 21-41] have involved the vibrations of...frequencies and mode shapes of the first 12 modes numerical results [4, 12 , 16] and beam results. Ro- of a cantilevered cylindrical shell having a/b

Composite slip table of dissimilar materials for damping longitudinal modes

DOEpatents

Gregory, D.L.; Priddy, T.G.; Smallwood, D.O.; Woodall, T.D.

1991-06-18

A vibration slip table for use in a vibration testing apparatus is disclosed. The tables comprised of at least three composite layers of material; a first metal layer, a second damping layer, and a third layer having a high acoustic velocity relative to the first layer. The different acoustic velocities between the first and third layers cause relative shear displacements between the layers with the second layer damping the displacements between the first and third layers to reduce the table longitudinal vibration modes. 6 figures.

Flight and Analytical Methods for Determining the Coupled Vibration Response of Tandem Helicopters

NASA Technical Reports Server (NTRS)

Yeates, John E , Jr; Brooks, George W; Houbolt, John C

1957-01-01

Chapter one presents a discussion of flight-test and analysis methods for some selected helicopter vibration studies. The use of a mechanical shaker in flight to determine the structural response is reported. A method for the analytical determination of the natural coupled frequencies and mode shapes of vibrations in the vertical plane of tandem helicopters is presented in Chapter two. The coupled mode shapes and frequencies are then used to calculate the response of the helicopter to applied oscillating forces.

Composite slip table of dissimilar materials for damping longitudinal modes

DOEpatents

Gregory, Danny L.; Priddy, Tommy G.; Smallwood, David O.; Woodall, Tommy D.

1991-01-01

A vibration slip table for use in a vibration testing apparatus. The table s comprised of at least three composite layers of material; a first metal layer, a second damping layer, and a third layer having a high acoustic velocity relative to the first layer. The different acoustic velocities between the first and third layers cause relative shear displacements between the layers with the second layer damping the displacements between the first and third layers to reduce the table longitudinal vibration modes.

Influence of vibrational treatment on thermomechanical response of material under conditions identical to friction stir welding

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

Konovalenko, Ivan S., E-mail: ivkon@ispms.tsc.ru; Konovalenko, Igor S., E-mail: igkon@ispms.tsc.ru; Kolubaev, Evgeniy A., E-mail: eak@ispms.tsc.ru

2015-10-27

A molecular dynamics model was constructed to describe material loading on the atomic scale by the mode identical to friction stir welding. It was shown that additional vibration applied to the tool during the loading mode provides specified intensity values and continuous thermomechanical action during welding. An increase in additional vibration intensity causes an increase both in the force acting on the workpiece from the rotating tool and in temperature within the welded area.

Application of gradient elasticity to benchmark problems of beam vibrations

NASA Astrophysics Data System (ADS)

Kateb, K. M.; Almitani, K. H.; Alnefaie, K. A.; Abu-Hamdeh, N. H.; Papadopoulos, P.; Askes, H.; Aifantis, E. C.

2016-04-01

The gradient approach, specifically gradient elasticity theory, is adopted to revisit certain typical configurations on mechanical vibrations. New results on size effects and scale-dependent behavior not captured by classical elasticity are derived, aiming at illustrating the usefulness of this approach to applications in advanced technologies. In particular, elastic prismatic straight beams in bending are discussed using two different governing equations: the gradient elasticity bending moment equation (fourth order) and the gradient elasticity deflection equation (sixth order). Different boundary/support conditions are examined. One problem considers the free vibrations of a cantilever beam loaded by an end force. A second problem is concerned with a simply supported beam disturbed by a concentrated force in the middle of the beam. Both problems are solved analytically. Exact free vibration frequencies and mode shapes are derived and presented. The difference between the gradient elasticity solution and its classical counterpart is revealed. The size ratio c/L (c denotes internal length and L is the length of the beam) induces significant effects on vibration frequencies. For both beam configurations, it turns out that as the ratio c/L increases, the vibration frequencies decrease, a fact which implies lower beam stiffness. Numerical examples show this behavior explicitly and recover the classical vibration behavior for vanishing size ratio c/L.

Vibrational energy flow in photoactive yellow protein revealed by infrared pump-visible probe spectroscopy.

PubMed

Nakamura, Ryosuke; Hamada, Norio

2015-05-14

Vibrational energy flow in the electronic ground state of photoactive yellow protein (PYP) is studied by ultrafast infrared (IR) pump-visible probe spectroscopy. Vibrational modes of the chromophore and the surrounding protein are excited with a femtosecond IR pump pulse, and the subsequent vibrational dynamics in the chromophore are selectively probed with a visible probe pulse through changes in the absorption spectrum of the chromophore. We thus obtain the vibrational energy flow with four characteristic time constants. The vibrational excitation with an IR pulse at 1340, 1420, 1500, or 1670 cm(-1) results in ultrafast intramolecular vibrational redistribution (IVR) with a time constant of 0.2 ps. The vibrational modes excited through the IVR process relax to the initial ground state with a time constant of 6-8 ps in parallel with vibrational cooling with a time constant of 14 ps. In addition, upon excitation with an IR pulse at 1670 cm(-1), we observe the energy flow from the protein backbone to the chromophore that occurs with a time constant of 4.2 ps.

Conception d'un système de mesure automatisé pour la caractérisation expérimentale des moteurs piézo-électriquesAn automated test system for piezoelectric motors

NASA Astrophysics Data System (ADS)

Ferreira, A.

1996-04-01

This paper describes an automated test system for piezoelectric motors allowing the experimental characterization of its electromechanical behaviour. In the first part, an experimental method is given for evaluation of losses generated in the different mechanisms of conversion: electric energy into ultrasonic vibrating energy and ultrasonic vibrating energy into mechanical energy of revolving motion. In the second part, the present method is experimentally validated on a travelling-wave-type rotary motor (Shinsei USR-60). The free stator vibration is analysed by a laser vibrometer which gives a picture both of amplitude and of phase vibration. This result allows one to obtain an identification of vibrations modes and an evaluation of ultrasonic vibrating energy and electromechanical efficiency. To characterize the working of the complete motor, the no-load working mode is first considered. The measurement of its maximal mechanical characteristics (maximal no-load rotating speed, maximal driving torque) with respect to axial load allows the choice of optimum axial load. For this optimum value, the load working mode is, finally, investigated for the evaluation of load characteristics and conversion losses.

Raman investigation of ro-vibrational modes of interstitial H2 in Si

NASA Astrophysics Data System (ADS)

Koch, S. G.; Lavrov, E. V.; Weber, J.

2012-08-01

A Raman scattering study of ro-vibrational transitions Q(J) of the interstitial H2 in Si is presented. It is shown that the Q(2) mode of para hydrogen is coupled to the TAX phonon of Si. The mode appears in the spectra at temperatures above 200 K. The results presented also suggest that the Q(3) transition of ortho hydrogen is resonantly coupled to the OΓ phonon.

On the Coriolis effect in acoustic waveguides.

PubMed

Wegert, Henry; Reindl, Leonard M; Ruile, Werner; Mayer, Andreas P

2012-05-01

Rotation of an elastic medium gives rise to a shift of frequency of its acoustic modes, i.e., the time-period vibrations that exist in it. This frequency shift is investigated by applying perturbation theory in the regime of small ratios of the rotation velocity and the frequency of the acoustic mode. In an expansion of the relative frequency shift in powers of this ratio, upper bounds are derived for the first-order and the second-order terms. The derivation of the theoretical upper bounds of the first-order term is presented for linear vibration modes as well as for stable nonlinear vibrations with periodic time dependence that can be represented by a Fourier series.

Synthesis, spectroscopic investigation and computational study of 3-(1-(((methoxycarbonyl)oxy)imino)ethyl)-2H-chromen-2-one

NASA Astrophysics Data System (ADS)

Gokula Krishnan, K.; Sivakumar, R.; Thanikachalam, V.; Saleem, H.; Arockia doss, M.

2015-06-01

The molecular structure and vibrational modes of 3-acetylcoumarin oxime carbonate (abbreviated as 3-ACOC) have been investigated by FT-IR, FT-Raman, NMR spectra and also by computational methods using HF and B3LYP with 6-311++G(d,p) basis set. The optimized geometric parameters (bond lengths, bond angles and dihedral angles) were in good agreement with the corresponding experimental values of 3-ACOC. The calculated vibrational frequencies of normal modes from DFT method matched well with the experimental values. The complete assignments were made on the basis of the total energy distribution (TED) of the vibrational modes. NMR (1H and 13C) chemical shifts were calculated by GIAO method and the results were compared with the experimental values. The other parameters like dipole moment, polarizability, first order hyperpolarizability, zero-point vibrational energy, EHOMO, ELUMO, heat capacity and entropy have also been computed.

Combined Amplitude and Frequency Measurements for Non-Contacting Turbomachinery Blade Vibration

NASA Technical Reports Server (NTRS)

Jagodnik, John J. (Inventor); Platt, Michael J. (Inventor)

2013-01-01

A method and apparatus for measuring the vibration of rotating blades, such as turbines, compressors, fans, or pumps, including sensing the return signal from projected energy and/or field changes from a plurality of sensors mounted on the machine housing. One or more of the sensors has a narrow field of measurement and the data is processed to provide the referenced time of arrival of each blade, and therefore the blade tip deflection due to vibration. One or more of the sensors has a wide field of measurement, providing a time history of the approaching and receding blades, and the data is processed to provide frequency content and relative magnitudes of the active mode(s) of blade vibration. By combining the overall tip deflection magnitude with the relative magnitudes of the active modes, the total vibratory stress state of the blade can be determined.

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

Westwood-Bachman, J. N.; Diao, Z.; Sauer, V. T. K.

We demonstrate the actuation and detection of even flexural vibrational modes of a doubly clamped nanomechanical resonator using an integrated photonics transduction scheme. The doubly clamped beam is formed by releasing a straight section of an optical racetrack resonator from the underlying silicon dioxide layer, and a step is fabricated in the substrate beneath the beam. The step causes uneven force and responsivity distribution along the device length, permitting excitation and detection of even modes of vibration. This is achieved while retaining transduction capability for odd modes. The devices are actuated via optical force applied with a pump laser. Themore » displacement sensitivities of the first through third modes, as obtained from the thermomechanical noise floor, are 228 fm Hz{sup −1/2}, 153 fm Hz{sup −1/2}, and 112 fm Hz{sup −1/2}, respectively. The excitation efficiency for these modes is compared and modeled based on integration of the uneven forces over the mode shapes. While the excitation efficiency for the first three modes is approximately the same when the step occurs at about 38% of the beam length, the ability to tune the modal efficiency of transduction by choosing the step position is discussed. The overall optical force on each mode is approximately 0.4 pN μm{sup −1} mW{sup −1}, for an applied optical power of 0.07 mW. We show a potential application that uses the resonant frequencies of the first two vibrational modes of a buckled beam to measure the stress in the silicon device layer, estimated to be 106 MPa. We anticipate that the observation of the second mode of vibration using our integrated photonics approach will be useful in future mass sensing experiments.« less

Effect of instantaneous and continuous quenches on the density of vibrational modes in model glasses.

PubMed

Lerner, Edan; Bouchbinder, Eran

2017-08-01

Computational studies of supercooled liquids often focus on various analyses of their "underlying inherent states"-the glassy configurations at zero temperature obtained by an infinitely fast (instantaneous) quench from equilibrium supercooled states. Similar protocols are also regularly employed in investigations of the unjamming transition at which the rigidity of decompressed soft-sphere packings is lost. Here we investigate the statistics and localization properties of low-frequency vibrational modes of glassy configurations obtained by such instantaneous quenches. We show that the density of vibrational modes grows as ω^{β} with β depending on the parent temperature T_{0} from which the glassy configurations were instantaneously quenched. For quenches from high temperature liquid states we find β≈3, whereas β appears to approach the previously observed value β=4 as T_{0} approaches the glass transition temperature. We discuss the consistency of our findings with the theoretical framework of the soft potential model, and contrast them with similar measurements performed on configurations obtained by continuous quenches at finite cooling rates. Our results suggest that any physical quench at rates sufficiently slower than the inverse vibrational time scale-including all physically realistic quenching rates of molecular or atomistic glasses-would result in a glass whose density of vibrational modes is universally characterized by β=4.

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

DOE PAGES

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

2016-05-20

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

Vibrational spectroscopy of the phosphate mineral kovdorskite - Mg2PO4(OH)ṡ3H2O

NASA Astrophysics Data System (ADS)

Frost, Ray L.; López, Andrés; Xi, Yunfei; Granja, Amanda; Scholz, Ricardo; Lima, Rosa Malena Fernandes

2013-10-01

The mineral kovdorskite Mg2PO4(OH)ṡ3H2O was studied by electron microscopy, thermal analysis and vibrational spectroscopy. A comparison of the vibrational spectroscopy of kovdorskite is made with other magnesium bearing phosphate minerals and compounds. Electron probe analysis proves the mineral is very pure. The Raman spectrum is characterized by a band at 965 cm-1 attributed to the PO43- ν1 symmetric stretching mode. Raman bands at 1057 and 1089 cm-1 are attributed to the PO43- ν3 antisymmetric stretching modes. Raman bands at 412, 454 and 485 cm-1 are assigned to the PO43- ν2 bending modes. Raman bands at 536, 546 and 574 cm-1 are assigned to the PO43- ν4 bending modes. The Raman spectrum in the OH stretching region is dominated by a very sharp intense band at 3681 cm-1 assigned to the stretching vibration of OH units. Infrared bands observed at 2762, 2977, 3204, 3275 and 3394 cm-1 are attributed to water stretching bands. Vibrational spectroscopy shows that no carbonate bands are observed in the spectra; thus confirming the formula of the mineral as Mg2PO4(OH)ṡ3H2O.

Effect of instantaneous and continuous quenches on the density of vibrational modes in model glasses

NASA Astrophysics Data System (ADS)

Lerner, Edan; Bouchbinder, Eran

2017-08-01

Computational studies of supercooled liquids often focus on various analyses of their "underlying inherent states"—the glassy configurations at zero temperature obtained by an infinitely fast (instantaneous) quench from equilibrium supercooled states. Similar protocols are also regularly employed in investigations of the unjamming transition at which the rigidity of decompressed soft-sphere packings is lost. Here we investigate the statistics and localization properties of low-frequency vibrational modes of glassy configurations obtained by such instantaneous quenches. We show that the density of vibrational modes grows as ωβ with β depending on the parent temperature T0 from which the glassy configurations were instantaneously quenched. For quenches from high temperature liquid states we find β ≈3 , whereas β appears to approach the previously observed value β =4 as T0 approaches the glass transition temperature. We discuss the consistency of our findings with the theoretical framework of the soft potential model, and contrast them with similar measurements performed on configurations obtained by continuous quenches at finite cooling rates. Our results suggest that any physical quench at rates sufficiently slower than the inverse vibrational time scale—including all physically realistic quenching rates of molecular or atomistic glasses—would result in a glass whose density of vibrational modes is universally characterized by β =4 .

Experimental Influence Coefficients and Vibration Modes

NASA Technical Reports Server (NTRS)

Weidman, Deene J.; Kordes, Eldon E.

1959-01-01

Test results are presented for both symmetrical and antisymmetrical static loading of a wing model mounted on a three-point support system. The first six free-free vibration modes were determined experimentally. A comparison is made of the symmetrical nodal patterns and frequencies with the symmetrical nodal patterns and frequencies calculated from the experimental influence coefficients.

Sensing Performance Analysis on Quartz Tuning Fork-Probe at the High Order Vibration Mode for Multi-Frequency Scanning Probe Microscopy

PubMed Central

Gao, Fengli; Li, Xide

2018-01-01

Multi-frequency scanning near-field optical microscopy, based on a quartz tuning fork-probe (QTF-p) sensor using the first two orders of in-plane bending symmetrical vibration modes, has recently been developed. This method can simultaneously achieve positional feedback (based on the 1st in-plane mode called the low mode) and detect near-field optically induced forces (based on the 2nd in-plane mode called the high mode). Particularly, the high mode sensing performance of the QTF-p is an important issue for characterizing the tip-sample interactions and achieving higher resolution microscopic imaging but the related researches are insufficient. Here, we investigate the vibration performance of QTF-p at high mode based on the experiment and finite element method. The frequency spectrum characteristics are obtained by our homemade laser Doppler vibrometer system. The effects of the properties of the connecting glue layer and the probe features on the dynamic response of the QTF-p sensor at the high mode are investigated for optimization design. Finally, compared with the low mode, an obvious improvement of quality factor, of almost 50%, is obtained at the high mode. Meanwhile, the QTF-p sensor has a high force sensing sensitivity and a large sensing range at the high mode, indicating a broad application prospect for force sensing. PMID:29364847

Effects of local vibrations on the dynamics of space truss structures

NASA Technical Reports Server (NTRS)

Warnaar, Dirk B.; Mcgowan, Paul E.

1987-01-01

The paper discusses the influence of local member vibrations on the dynamics of repetitive space truss structures. Several focus problems wherein local member vibration modes are in the frequency range of the global truss modes are discussed. Special attention is given to defining methods that can be used to identify the global modes of a truss structure amidst many local modes. Significant interactions between the motions of local member vibrations and the global behavior are shown to occur in truss structures when: (1) the natural frequencies of the individual members for clamped-clamped boundary conditions are in the vicinity of the global truss frequency; and (2) the total mass of the individual members represents a large portion of the mass of the whole structure. The analysis is carried out with a structural analysis code which uses exact member theory. The modeling detail required using conventional finite element codes to adequately represent such a class of problems is examined. The paper concludes with some practical considerations for the design and dynamic testing of structures which might exhibit such behavior.

A MEMS Resonant Sensor to Measure Fluid Density and Viscosity under Flexural and Torsional Vibrating Modes

PubMed Central

Zhao, Libo; Hu, Yingjie; Wang, Tongdong; Ding, Jianjun; Liu, Xixiang; Zhao, Yulong; Jiang, Zhuangde

2016-01-01

Methods to calculate fluid density and viscosity using a micro-cantilever and based on the resonance principle were put forward. Their measuring mechanisms were analyzed and the theoretical equations to calculate the density and viscosity were deduced. The fluid-solid coupling simulations were completed for the micro-cantilevers with different shapes. The sensing chips with micro-cantilevers were designed based on the simulation results and fabricated using the micro electromechanical systems (MEMS) technology. Finally, the MEMS resonant sensor was packaged with the sensing chip to measure the densities and viscosities of eight different fluids under the flexural and torsional vibrating modes separately. The relative errors of the measured densities from 600 kg/m3 to 900 kg/m3 and viscosities from 200 μPa·s to 1000 μPa·s were calculated and analyzed with different microcantilevers under various vibrating modes. The experimental results showed that the effects of the shape and vibrating mode of micro-cantilever on the measurement accuracies of fluid density and viscosity were analyzed in detail. PMID:27275823

Raman spectroscopic study of a hydroxy-arsenate mineral containing bismuth-atelestite Bi 2O(OH)(AsO 4)

NASA Astrophysics Data System (ADS)

Frost, Ray L.; Čejka, Jiří; Sejkora, Jiří; Plášil, Jakub; Reddy, B. J.; Keeffe, Eloise C.

2011-01-01

The Raman spectrum of atelestite Bi 2O(OH)(AsO 4), a hydroxy-arsenate mineral containing bismuth, has been studied in terms of spectra-structure relations. The studied spectrum is compared with the Raman spectrum of atelestite downloaded from the RRUFF database. The sharp intense band at 834 cm -1 is assigned to the ν1 AsO 43- ( A1) symmetric stretching mode and the three bands at 767, 782 and 802 cm -1 to the ν3 AsO 43- antisymmetric stretching modes. The bands at 310, 324, 353, 370, 395, 450, 480 and 623 cm -1 are assigned to the corresponding ν4 and ν2 bending modes and Bi sbnd O sbnd Bi (vibration of bridging oxygen) and Bi sbnd O (vibration of non-bridging oxygen) stretching vibrations. Lattice modes are observed at 172, 199 and 218 cm -1. A broad low intensity band at 3095 cm -1 is attributed to the hydrogen bonded OH units in the atelestite structure. A weak band at 1082 cm -1 is assigned to δ(Bi sbnd OH) vibration.

Multiple-mode nonlinear free and forced vibrations of beams using finite element method

NASA Technical Reports Server (NTRS)

Mei, Chuh; Decha-Umphai, Kamolphan

1987-01-01

Multiple-mode nonlinear free and forced vibration of a beam is analyzed by the finite element method. The geometric nonlinearity is investigated. Inplane displacement and inertia (IDI) are also considered in the formulation. Harmonic force matrix is derived and explained. Nonlinear free vibration can be simply treated as a special case of the general forced vibration by setting the harmonic force matrix equal to zero. The effect of the higher modes is more pronouced for the clamped supported beam than the simply supported one. Beams without IDI yield more effect of the higher modes than the one with IDI. The effects of IDI are to reduce nonlinearity. For beams with end supports restrained from axial movement (immovable cases), only the hardening type nonlinearity is observed. However, beams of small slenderness ratio (L/R = 20) with movable end supports, the softening type nonlinearity is found. The concentrated force case yields a more severe response than the uniformly distributed force case. Finite element results are in good agreement with the solution of simple elliptic response, harmonic balance method, and Runge-Kutte method and experiment.

Modulational instabilities in acetanilide taking into account both the N H and the C=O vibrational self-trappings

NASA Astrophysics Data System (ADS)

Simo, Elie

2007-02-01

A model of crystalline acetanilide, ACN accounting for the C=O and N-H vibrational self-trappings is presented. We develop a fully discrete version of ACN. We show that ACN can be described by a set of two coupled discrete nonlinear Schrödinger (DNLS) equations. Modulational instabilities (MI) are studied both theoretically and numerically. Dispersion laws for the wavenumbers and frequencies of the linear modulation waves are determined. We also derived the criterion for the existence of MI. Numerical simulations are carried out for a variety of selected wave amplitudes in the unstable zone. It is shown that instabilities grow as the wavenumbers and amplitudes of the modulated waves increase. MI grow faster in the N-H mode than in the C=O mode. Temporal evolution of the density probabilities of the vibrational excitons are obtained by the numerical integration of the coupled DNLS equations governing the ACN molecule. These investigations confirm the generation of localized modes by the phenomenon of MI and the predominance of the N-H vibrational mode in the MI process of the ACN.

Vibrational normal modes of diazo-dimedone: A comparative study by Fourier infrared/Raman spectroscopies and conformational analysis by MM/QM

NASA Astrophysics Data System (ADS)

Téllez Soto, C. A.; Ramos, J. M.; Rianelli, R. S.; de Souza, M. C. B. V.; Ferreira, V. F.

2007-07-01

The 2-diazo-5,5-dimethyl-cyclohexane-1,3-dione ( 3) was synthesized and the FT-IR/Raman spectra were measured with the purpose of obtain a full assignment of the vibrational modes. Singular aspects concerning the -C dbnd N dbnd N oscillator are discussed in view of two strong bands observed in the region of 2300-2100 cm -1 in both, Infrared and Raman spectra. The density functional theory (DFT) was used to obtain the geometrical structure and for assisting in the vibrational assignment joint to the traditional normal coordinate analysis (NCA). The observed wavenumbers at 2145 (IR), 2144(R) are assigned as the coupled ν(N dbnd N) + ν(C dbnd N) vibrational mode with higher participation of the N dbnd N stretching. A 2188 cm -1 (IR) and at 2186 cm -1 (R) can be assigned as a overtone of one of ν(CC) normal mode or to a combination band of the fundamentals δ(CCH) found at 1169 cm -1 and the δ (CC dbnd N) found at 1017 cm -1 enhanced by Fermi resonance.

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.

Consistent assignment of the vibrations of symmetric and asymmetric meta-disubstituted benzenes

NASA Astrophysics Data System (ADS)

Kemp, David J.; Tuttle, William D.; Jones, Florence M. S.; Gardner, Adrian M.; Andrejeva, Anna; Wakefield, Jonathan C. A.; Wright, Timothy G.

2018-04-01

The assignment of vibrational structure in spectra gives valuable insights into geometric and electronic structure changes upon electronic excitation or ionization; particularly when such information is available for families of molecules. We give a description of the phenyl-ring-localized vibrational modes of the ground (S0) electronic states of sets of meta-disubstituted benzene molecules including both symmetrically- and asymmetrically-substituted cases. As in our earlier work on monosubstituted benzenes (Gardner and Wright, 2011), para-disubstituted benzenes (Andrejeva et al., 2016), and ortho-disubstituted benzenes (Tuttle et al., 2018), we conclude that the use of the commonly-used Wilson or Varsányi mode labels, which are based on the vibrational motions of benzene itself, is misleading and ambiguous. Instead, we label the phenyl-ring-localized modes consistently based upon the Mulliken (Herzberg) method for the modes of meta-difluorobenzene (mDFB) under Cs symmetry, since we wish the labelling scheme to cover both symmetrically- and asymmetrically-substituted molecules. By studying the vibrational wavenumbers obtained from the same force-field while varying the mass of the substituent, we are able to follow the evolving modes across a wide range of molecules and hence provide consistent assignments. We assign the vibrations of the following sets of molecules: the symmetric meta-dihalobenzenes, meta-xylene and resorcinol (meta-dihydroxybenzene); and the asymmetric meta-dihalobenzenes, meta-halotoluenes, meta-halophenols and meta-cresol. In the symmetrically-substituted species, we find two pairs of in-phase and out-of-phase carbon-substituent stretches, and this motion persists in asymmetrically-substituted molecules for heavier substituents; however, when at least one of the substituents is light, then we find that these evolve into localized carbon-substituent stretches.

Experimental and analytical study on fluid whirl and fluid whip modes

NASA Technical Reports Server (NTRS)

Muszynska, Agnes

1994-01-01

Fluid whirl and fluid whip are rotor self-excited, lateral vibrations which occur due to rotor interactions with the surrounding fluid. There exist various modes of fluid whirl and fluid whip. These modes are close to rotor modes corresponding to free vibrations (based on the linear model). Small differences are due to nonlinearities in the system. This paper presents experimental and analytical results on the lowest modes of fluid whirls and fluid whip. Examples of rotors supported in fluid lubricated bearings show the variations of rotor deflection amplitudes and phases in the whirl and whip modes with changes of rotative speeds and/or changes in lumped mass locations along the shaft.

Vibrational dynamics of hydrogen-bonded complexes in solutions studied with ultrafast infrared pump-probe spectroscopy.

PubMed

Banno, Motohiro; Ohta, Kaoru; Yamaguchi, Sayuri; Hirai, Satori; Tominaga, Keisuke

2009-09-15

In aqueous solution, the basis of all living processes, hydrogen bonding exerts a powerful effect on chemical reactivity. The vibrational energy relaxation (VER) process in hydrogen-bonded complexes in solution is sensitive to the microscopic environment around the oscillator and to the geometrical configuration of the hydrogen-bonded complexes. In this Account, we describe the use of time-resolved infrared (IR) pump-probe spectroscopy to study the vibrational dynamics of (i) the carbonyl CO stretching modes in protic solvents and (ii) the OH stretching modes of phenol and carboxylic acid. In these cases, the carbonyl group acts as a hydrogen-bond acceptor, whereas the hydroxyl group acts as a hydrogen-bond donor. These vibrational modes have different properties depending on their respective chemical bonds, suggesting that hydrogen bonding may have different mechanisms and effects on the VER of the CO and OH modes than previously understood. The IR pump-probe signals of the CO stretching mode of 9-fluorenone and methyl acetate in alcohol, as well as that of acetic acid in water, include several components with different time constants. Quantum chemical calculations indicate that the dynamical components are the result of various hydrogen-bonded complexes that form between solute and solvent molecules. The acceleration of the VER is due to the increasing vibrational density of states caused by the formation of hydrogen bonds. The vibrational dynamics of the OH stretching mode in hydrogen-bonded complexes were studied in several systems. For phenol-base complexes, the decay time constant of the pump-probe signal decreases as the band peak of the IR absorption spectrum shifts to lower wavenumbers (the result of changing the proton acceptor). For phenol oligomers, the decay time constant of the pump-probe signal decreases as the probe wavenumber decreases. These observations show that the VER time strongly correlates with the strength of hydrogen bonding. This acceleration may be due to increased coupling between the OH stretching mode and the accepting mode of the VER, because the low-frequency shift caused by hydrogen bond formation is very large. Unlike phenol oligomers, however, the pump-probe signals of phenol-base complexes did not exhibit probe frequency dependence. For these complexes, rapid interconversion between different conformations causes rapid fluctuations in the vibrational frequency of the OH stretching modes, and these fluctuations level the VER times of different conformations. For the benzoic acid dimer, a quantum beat at a frequency of around 100 cm(-1) is superimposed on the pump-probe signal. This result indicates the presence of strong anharmonic coupling between the intramolecular OH stretching and the intermolecular stretching modes. From a two-dimensional plot of the OH stretching wavenumber and the low-frequency wavenumber, the wavenumber of the low-frequency mode is found to increase monotonically as the probe wavenumber is shifted toward lower wavenumbers. Our results represent a quantitative determination of the acceleration of VER by the formation of hydrogen bonds. Our studies merit further evaluation and raise fundamental questions about the current theory of vibrational dynamics in the condensed phase.

Vibration testing and analysis using holography

NASA Technical Reports Server (NTRS)

1971-01-01

Time average holography is useful in recording steady state vibrational mode patterns. Phase relationships under steady state conditions are measured with real time holography and special phase shifting techniques. Data from Michelson interferometer verify vibration amplitudes from holographic data.

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

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

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

1986-02-01

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

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

NASA Astrophysics Data System (ADS)

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

2014-01-01

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

Fourier transform infrared isotopic studies on novel metal-carbon clusters trapped in argon matrix environments

NASA Astrophysics Data System (ADS)

Bates, Sarah Anne

The characterization of the vibrational spectra and structures of small metal-carbon (MnCm) clusters is important to the detection of astrophysical species and may elucidate the bonding and growth mechanisms of metallocarbohedrenes, or metcars. Additionally, transition metal-carbon clusters have applications in modern materials science as catalysts for nanomaterial formation. A new experimental apparatus for the preparation of MnC m clusters has been designed and constructed, incorporating a new closed cycle refrigeration system, a chamber for the deposition of samples, associated vacuum system, and a fully automated mechanism to simultaneously translate and rotate carbon and metal rods during laser ablation. A new technique for fabricating carbon rods has been developed to expedite carbon rod production and to facilitate the formation of the MnC m clusters studied. Fourier transform infrared (FTIR) investigations have been done for the first time on transition metal-carbon clusters. The molecular clusters were formed by trapping the products from dual laser ablation of metal and carbon rods in solid Ar at ˜10 K. Comparing FTIR measurements of vibrational fundamentals and 13C isotopic shifts with the predictions of density functional theory (DFT) calculations has enabled the identification of five novel metal-carbon molecules, establishing their ground state geometries and permitting the assignment of vibrational fundamentals, including the nu 1(sigma) modes of (5pi) linear CrC3, ( 2Delta) linear CoC3, and (2pi) linear CuC3 at 1789.5, 1918.2, and 1830.0 cm-1, respectively, the nu3(sigmau)=1624.0 and nu 4(sigmau)=528.3 cm-1 modes of (1Sigmag+) linear AlC3Al, and the nu2(sigma)=1210.9 cm -1 mode of linear AlC3. Evidence for the tentative identification of the nu1(a1)=1554.3 cm-1 mode of (3B1) fanlike CrC4 and the nu4(sigmau)=1987.3 cm-1 mode of (1Sigmag +) linear AlC4Al is also presented. All FTIR measurements of vibrational frequencies and 13C shifts are in very good agreement with DFT predictions, resulting in the first identification of vibrational fundamentals and the characterization of molecular geometries for these species specifically and for transition metal-carbon clusters in general. A catalog of potential VnCm absorptions has also been developed to aid in future vanadium-carbon studies.

Numerical simulations of vortex-induced vibrations of a flexible riser with different aspect ratiosin uniform and shear currents

NASA Astrophysics Data System (ADS)

Duanmu, Yu; Zou, Lu; Wan, De-cheng

2017-12-01

This paper aimed at describing numerical simulations of vortex-induced vibrations (VIVs) of a long flexible riser with different length-to-diameter ratio (aspect ratio) in uniform and shear currents. Three aspect ratios were simulated: L/D = 500, 750 and 1 000. The simulation was carried out by the in-house computational fluid dynamics (CFD) solver viv-FOAM-SJTU developed by the authors, which was coupled with the strip method and developed on the OpenFOAM platform. Moreover, the radial basis function (RBF) dynamic grid technique is applied to the viv-FOAM-SJTU solver to simulate the VIV in both in-line (IL) and cross-flow (CF) directions of flexible riser with high aspect ratio. The validation of the benchmark case has been completed. With the same parameters, the aspect ratio shows a significant influence on VIV of a long flexible riser. The increase of aspect ratio exerted a strong effect on the IL equilibrium position of the riser while producing little effect on the curvature of riser. With the aspect ratio rose from 500 to 1 000, the maximum IL mean displacement increased from 3 times the diameter to 8 times the diameter. On the other hand, the vibration mode of the riser would increase with the increase of aspect ratio. When the aspect ratio was 500, the CF vibration was shown as a standing wave with a 3rd order single mode. When the aspect ratio was 1 000, the modal weights of the 5th and 6th modes are high, serving as the dominant modes. The effect of the flow profile on the oscillating mode becomes more and more apparent when the aspect ratio is high, and the dominant mode of riser in shear flow is usually higher than that in uniform flow. When the aspect ratio was 750, the CF oscillations in both uniform flow and shear flow showed multi-mode vibration of the 4th and 5th mode. While, the dominant mode in uniform flow is the 4th order, and the dominant mode in shear flow is the 5th order.

Proton tunneling in low dimensional cesium silicate LDS-1

NASA Astrophysics Data System (ADS)

Matsui, Hiroshi; Iwamoto, Kei; Mochizuki, Dai; Osada, Shimon; Asakura, Yusuke; Kuroda, Kazuyuki

2015-07-01

In low dimensional cesium silicate LDS-1 (monoclinic phase of CsHSi2O5), anomalous infrared absorption bands observed at 93, 155, 1210, and 1220 cm-1 are assigned to the vibrational mode of protons, which contribute to the strong hydrogen bonding between terminal oxygen atoms of silicate chain (O-O distance = 2.45 Å). The integrated absorbance (oscillator strength) for those modes is drastically enhanced at low temperatures. The analysis of integrated absorbance employing two different anharmonic double-minimum potentials makes clear that proton tunneling through the potential barrier yields an energy splitting of the ground state. The absorption bands at 93 and 155 cm-1, which correspond to the different vibrational modes of protons, are attributed to the optical transition between the splitting levels (excitation from the ground state (n = 0) to the first excited state (n = 1)). Moreover, the absorption bands at 1210 and 1220 cm-1 are identified as the optical transition from the ground state (n = 0) to the third excited state (n = 3). Weak Coulomb interactions in between the adjacent protons generate two types of vibrational modes: symmetric mode (93 and 1210 cm-1) and asymmetric mode (155 and 1220 cm-1). The broad absorption at 100-600 cm-1 reveals an emergence of collective mode due to the vibration of silicate chain coupled not only with the local oscillation of Cs+ but also with the proton oscillation relevant to the second excited state (n = 2).

Vibration attenuation of the NASA Langley evolutionary structure experiment using H(sub infinity) and structured singular value (micron) robust multivariable control techniques

NASA Technical Reports Server (NTRS)

Balas, Gary J.

1992-01-01

The use is studied of active control to attenuate structural vibrations of the NASA Langley Phase Zero Evolutionary Structure due to external disturbance excitations. H sub infinity and structured singular value (mu) based control techniques are used to analyze and synthesize control laws for the NASA Langley Controls Structures Interaction (CSI) Evolutionary Model (CEM). The CEM structure experiment provides an excellent test bed to address control design issues for large space structures. Specifically, control design for structures with numerous lightly damped, coupled flexible modes, collocated and noncollocated sensors and actuators and stringent performance specifications. The performance objectives are to attenuate the vibration of the structure due to external disturbances, and minimize the actuator control force. The control design problem formulation for the CEM Structure uses a mathematical model developed with finite element techniques. A reduced order state space model for the control design is formulated from the finite element model. It is noted that there are significant variations between the design model and the experimentally derived transfer function data.

Resonant vibration control of rotating beams

NASA Astrophysics Data System (ADS)

Svendsen, Martin Nymann; Krenk, Steen; Høgsberg, Jan

2011-04-01

Rotating structures, like e.g. wind turbine blades, may be prone to vibrations associated with particular modes of vibration. It is demonstrated, how this type of vibrations can be reduced by using a collocated sensor-actuator system, governed by a resonant controller. The theory is here demonstrated by an active strut, connecting two cross-sections of a rotating beam. The structure is modeled by beam elements in a rotating frame of reference following the beam. The geometric stiffness is derived in a compact form from an initial stress formulation in terms of section forces and moments. The stiffness, and thereby the natural frequencies, of the beam depend on the rotation speed and the controller is tuned to current rotation speed to match the resonance frequency of the selected mode. It is demonstrated that resonant control leads to introduction of the intended level of damping in the selected mode and, with good modal connectivity, only very limited modal spill-over is generated. The controller acts by resonance and therefore has only a moderate energy consumption, and successfully reduces modal vibrations at the resonance frequency.

Calculations of lattice vibrational mode lifetimes using Jazz: a Python wrapper for LAMMPS

NASA Astrophysics Data System (ADS)

Gao, Y.; Wang, H.; Daw, M. S.

2015-06-01

Jazz is a new python wrapper for LAMMPS [1], implemented to calculate the lifetimes of vibrational normal modes based on forces as calculated for any interatomic potential available in that package. The anharmonic character of the normal modes is analyzed via the Monte Carlo-based moments approximation as is described in Gao and Daw [2]. It is distributed as open-source software and can be downloaded from the website http://jazz.sourceforge.net/.

Coherent infrared emission from myoglobin crystals: An electric field measurement

PubMed Central

Groot, Marie-Louise; Vos, Marten H.; Schlichting, Ilme; van Mourik, Frank; Joffre, Manuel; Lambry, Jean-Christophe; Martin, Jean-Louis

2002-01-01

We introduce coherent infrared emission interferometry as a χ(2) vibrational spectroscopy technique and apply it to studying the initial dynamics upon photoactivation of myoglobin (Mb). By impulsive excitation (using 11-fs pulses) of a Mb crystal, vibrations that couple to the optical excitation are set in motion coherently. Because of the order in the crystal lattice the coherent oscillations of the different proteins in the crystal that are associated with charge motions give rise to a macroscopic burst of directional multi-teraHertz radiation. This radiation can be detected in a phase-sensitive way by heterodyning with a broad-band reference field. In this way both amplitude and phase of the different vibrations can be obtained. We detected radiation in the 1,000–1,500 cm−1 frequency region, which contains modes sensitive to the structure of the heme macrocycle, as well as peripheral protein modes. Both in carbonmonoxy-Mb and aquomet-Mb we observed emission from six modes, which were assigned to heme vibrations. The phase factors of the modes contributing to the protein electric field show a remarkable consistency, taking on values that indicate that the dipoles are created “emitting” at t = 0, as one would expect for impulsively activated modes. The few deviations from this behavior in Mb-CO we propose are the result of these modes being sensitive to the photodissociation process and severely disrupted by it. PMID:11818575

An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

NASA Astrophysics Data System (ADS)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

The Importance of Phonons with Negative Phase Quotient in Disordered Solids.

PubMed

Seyf, Hamid Reza; Lv, Wei; Rohskopf, Andrew; Henry, Asegun

2018-02-08

Current understanding of phonons is based on the phonon gas model (PGM), which is best rationalized for crystalline materials. However, most of the phonons/modes in disordered materials have a different character and thus may contribute to heat conduction in a fundamentally different way than is described by PGM. For the modes in crystals, which have sinusoidal character, one can separate the modes into two primary categories, namely acoustic and optical modes. However, for the modes in disordered materials, such designations may no longer rigorously apply. Nonetheless, the phase quotient (PQ) is a quantity that can be used to evaluate whether a mode more so shares a distinguishing property of acoustic vibrations manifested as a positive PQ, or a distinguishing property of an optical vibrations manifested as negative PQ. In thinking about this characteristic, there is essentially no intuition regarding the role of positive vs. negative PQ vibrational modes in disordered solids. Given this gap in understanding, herein we studied the respective contributions to thermal conductivity for several disordered solids as a function of PQ. The analysis sheds light on the importance of optical like/negative PQ modes in structurally/compositionally disordered solids, whereas in crystalline materials, the contributions of optical modes are usually small.

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

Wang, Lifeng, E-mail: walfe@nuaa.edu.cn; Hu, Haiyan

The thermal vibration of a rectangular single-layered graphene sheet is investigated by using a rectangular nonlocal elastic plate model with quantum effects taken into account when the law of energy equipartition is unreliable. The relation between the temperature and the Root of Mean Squared (RMS) amplitude of vibration at any point of the rectangular single-layered graphene sheet in simply supported case is derived first from the rectangular nonlocal elastic plate model with the strain gradient of the second order taken into consideration so as to characterize the effect of microstructure of the graphene sheet. Then, the RMS amplitude of thermalmore » vibration of a rectangular single-layered graphene sheet simply supported on an elastic foundation is derived. The study shows that the RMS amplitude of the rectangular single-layered graphene sheet predicted from the quantum theory is lower than that predicted from the law of energy equipartition. The maximal relative difference of RMS amplitude of thermal vibration appears at the sheet corners. The microstructure of the graphene sheet has a little effect on the thermal vibrations of lower modes, but exhibits an obvious effect on the thermal vibrations of higher modes. The quantum effect is more important for the thermal vibration of higher modes in the case of smaller sides and lower temperature. The relative difference of maximal RMS amplitude of thermal vibration of a rectangular single-layered graphene sheet decreases monotonically with an increase of temperature. The absolute difference of maximal RMS amplitude of thermal vibration of a rectangular single-layered graphene sheet increases slowly with the rising of Winkler foundation modulus.« less

Development and applications of two computational procedures for determining the vibration modes of structural systems. [aircraft structures - aerospaceplanes

NASA Technical Reports Server (NTRS)

Kvaternik, R. G.

1975-01-01

Two computational procedures for analyzing complex structural systems for their natural modes and frequencies of vibration are presented. Both procedures are based on a substructures methodology and both employ the finite-element stiffness method to model the constituent substructures. The first procedure is a direct method based on solving the eigenvalue problem associated with a finite-element representation of the complete structure. The second procedure is a component-mode synthesis scheme in which the vibration modes of the complete structure are synthesized from modes of substructures into which the structure is divided. The analytical basis of the methods contains a combination of features which enhance the generality of the procedures. The computational procedures exhibit a unique utilitarian character with respect to the versatility, computational convenience, and ease of computer implementation. The computational procedures were implemented in two special-purpose computer programs. The results of the application of these programs to several structural configurations are shown and comparisons are made with experiment.

First-principles Study of Phonons in Structural Phase Change of Ge-Sb-Te Compounds

NASA Astrophysics Data System (ADS)

Song, Young-Sun; Kim, Jeongwoo; Kim, Minjae; Jhi, Seung-Hoon

Ge-Sb-Te (GST) compounds, exhibiting substantial electrical and optical contrast at extremely fast switching modes, have attracted great attention for application as non-volatile memory devices. Despite extensive studies of GST compounds, the underlying mechanism for fast transitions between amorphous and crystalline phases is yet to be revealed. We study the vibrational property of various GST compounds and the role of nitrogen doping on phase-change processes using first-principles calculations. We find that a certain vibrational mode (Eu) plays a crucial role to determine transition temperatures, and that its frequency depends on the amount of Ge in GST. We also find that the nitrogen doping drives crystalline-amorphous transition at low power consumption modes. In addition, we discuss the effect of the spin-orbit coupling on vibration modes, which is known essential for correct description of the electrical property of GST. Our understanding of phonon modes in GST compounds paves the way for the improving the device performance especially in terms of switching speed and operating voltage.

High-pressure Raman study of vibrational spectra in crystalline acetanilide

NASA Astrophysics Data System (ADS)

Sakai, Masamichi; Kuroda, Noritaka; Nishina, Yuichiro

1993-01-01

We have studied the effect of pressure on the low-frequency lattice modes and the amide-I (N-CO stretching) vibrational modes in crystalline acetanilide (C6H5NHCOCH3) in the temperature range 80-300 K by means of Raman spectroscopy. The Raman intensity of the 1650-cm-1 band, which appears upon cooling, is enhanced by applying pressure. The energy difference between the amide-I phonon (Ag mode) and the 1650-cm-1 bands does not change appreciably under pressure up to at least 4 GPa. These results are analyzed in terms of the self-trapped model in which a single lattice mode couples with the amide-I excitation by taking into account the effect of pressure on the low-frequency lattice modes and on the dipole-dipole interactions associated with the amide-I vibration. A band is observed at 30 cm-1 below the amide-I phonon band at low temperatures with a pressure above ~2 GPa.

A new modal superposition method for nonlinear vibration analysis of structures using hybrid mode shapes

NASA Astrophysics Data System (ADS)

Ferhatoglu, Erhan; Cigeroglu, Ender; Özgüven, H. Nevzat

2018-07-01

In this paper, a new modal superposition method based on a hybrid mode shape concept is developed for the determination of steady state vibration response of nonlinear structures. The method is developed specifically for systems having nonlinearities where the stiffness of the system may take different limiting values. Stiffness variation of these nonlinear systems enables one to define different linear systems corresponding to each value of the limiting equivalent stiffness. Moreover, the response of the nonlinear system is bounded by the confinement of these linear systems. In this study, a modal superposition method utilizing novel hybrid mode shapes which are defined as linear combinations of the modal vectors of the limiting linear systems is proposed to determine periodic response of nonlinear systems. In this method the response of the nonlinear system is written in terms of hybrid modes instead of the modes of the underlying linear system. This provides decrease of the number of modes that should be retained for an accurate solution, which in turn reduces the number of nonlinear equations to be solved. In this way, computational time for response calculation is directly curtailed. In the solution, the equations of motion are converted to a set of nonlinear algebraic equations by using describing function approach, and the numerical solution is obtained by using Newton's method with arc-length continuation. The method developed is applied on two different systems: a lumped parameter model and a finite element model. Several case studies are performed and the accuracy and computational efficiency of the proposed modal superposition method with hybrid mode shapes are compared with those of the classical modal superposition method which utilizes the mode shapes of the underlying linear system.

Competition between inter- and intra-molecular hydrogen bonding: An infrared spectroscopic study of jet-cooled amino-ethanol and its dimer

NASA Astrophysics Data System (ADS)

Asselin, Pierre; Madebène, Bruno; Soulard, Pascale; Georges, Robert; Goubet, Manuel; Huet, Thérèse R.; Pirali, Olivier; Zehnacker-Rentien, Anne

2016-12-01

The Fourier transform IR vibrational spectra of amino-ethanol (AE) and its dimer have been recorded at room temperature and under jet-cooled conditions over the far and mid infrared ranges (50-4000 cm-1) using the White-type cell and the supersonic jet of the Jet-AILES apparatus at the synchrotron facility SOLEIL. Assignment of the monomer experimental frequencies has been derived from anharmonic frequencies calculated at a hybrid CCSD(T)-F12/MP2 level. Various thermodynamical effects in the supersonic expansion conditions including molar dilution of AE and nature of carrier gas have been used to promote or not the formation of dimers. Four vibrational modes of the observed dimer have been unambiguously assigned using mode-specific scaling factors deduced from the ratio between experimental and computed frequencies for the monomer. The most stable g'Gg' monomer undergoes strong deformation upon dimerization, leading to a homochiral head to head dimer involving two strong hydrogen bonds.

Boundary control of anti-symmetric vibration of satellite with flexible appendages in planar motion with exponential stability

NASA Astrophysics Data System (ADS)

Rad, Hossein Kaviani; Salarieh, Hassan; Alasty, Aria; Vatankhah, Ramin

2018-06-01

In this research, we have investigated the planar maneuver of a flexible satellite with appendages anti-symmetric vibration. The hybrid governing equations are comprised of coupled partial and ordinary differential equations which are derived by employing Hamilton's principle. In this paper, control goals are the tracking desired pitch angle along with the flexible appendages vibration suppression simultaneously by using only one control torque which is applied to the central hub. The boundary control is proposed to fulfill these control aims; furthermore, this boundary control ensures that spillover instability phenomenon is eliminated, and in-domain sensors and actuators implement are excluded. Indeed, the proposed boundary control is able to stabilize an infinite number of vibration modes, which is one of the important benefits of the proposed control when it is considered that different factors including external disturbances and even the satellite maneuver can excite the various vibration modes of the flexible appendages and consequently the excitement of the high order vibration modes will be possible. Lyapunov's direct method is used to prove the exponential stability; moreover, this Proof is achieved in absence of any damping effect in modeling the vibrations of flexible appendages. In addition, the procedure for finding the boundary control coefficients which ensures the exponential stability is provided. Eventually, numerical simulations are presented to illustrate the effectiveness of the proposed boundary control.

Full dimensional Franck-Condon factors for the acetylene ˜{A} 1Au—{˜{X}} {^1Σ _g^+} transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes

NASA Astrophysics Data System (ADS)

Park, G. Barratt; Baraban, Joshua H.; Field, Robert W.

2014-10-01

A full-dimensional Franck-Condon calculation has been applied to the tilde{A} 1Au—tilde{X} ^1Σ _g^+ transition in acetylene in the harmonic normal mode basis. Details of the calculation are discussed in Part I of this series. To our knowledge, this is the first full-dimensional Franck-Condon calculation on a tetra-atomic molecule undergoing a linear-to-bent geometry change. In the current work, the vibrational intensity factors for levels involving excitation in ungerade vibrational modes are evaluated. Because the Franck-Condon integral accumulates away from the linear geometry, we have been able to treat the out-of-plane component of trans bend (ν _4^' ' }) in the linear tilde{X} state in the rotational part of the problem, restoring the χ Euler angle and the a-axis Eckart conditions. A consequence of the Eckart conditions is that the out-of-plane component of ν _4^' ' } does not participate in the vibrational overlap integral. This affects the structure of the coordinate transformation and the symmetry of the vibrational wavefunctions used in the overlap integral, and results in propensity rules involving the bending modes of the tilde{X} state that were not previously understood. We explain the origin of some of the unexpected propensities observed in IR-UV laser-induced fluorescence spectra, and we calculate emission intensities from bending levels of the tilde{A} state into bending levels of the tilde{X} state, using normal bending mode and local bending mode basis sets. Our calculations also reveal Franck-Condon propensities for the Cartesian components of the cis bend (ν _5^' ' }), and we predict that the best tilde{A}-state vibrational levels for populating tilde{X}-state levels with large amplitude bending motion localized in a single C-H bond (the acetylene↔vinylidene isomerization coordinate) involve a high degree of excitation in ν _6^' } (cis-bend). Mode ν _4^' } (torsion) populates levels with large amplitude counter-rotational motion of the two hydrogen atoms.

Anharmonic Effects on the Electron-Energy Spectra of Surface Vibrations

NASA Astrophysics Data System (ADS)

Ariyasu, Janice Carol

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

Ambient Vibration and Earthquake-Data Analyses of a 62-STORY Building Using System Identification and Seismic Interferometry

NASA Astrophysics Data System (ADS)

Kalkan, E.; Fletcher, J. B.; Ulusoy, H. S.; Baker, L. A.

2014-12-01

A 62-story residential tower in San Francisco—the tallest all-residential building in California—was recently instrumented by the USGS's National Strong Motion Project in collaboration with the Strong Motion Instrumentation Program of the California Geological Survey to monitor the motion of a tall building built with specifically engineered features (including buckling-restrained braces, outrigger columns and a tuned liquid damper) to reduce its sway from seismic and wind loads. This 641-ft tower has been outfitted with 72 uni-axial accelerometers, spanning through 26 different levels of the building. For damage detection and localization through structural health monitoring, we use local micro-earthquake and ambient monitoring (background noises) to define linear-elastic (undamaged) dynamic properties of the superstructure including its modal parameters (fundamental frequencies, mode shapes and modal damping values) and shear-wave propagation profile and wave attenuation inside the building, which need to be determined in advance of strong shaking. In order to estimate the baseline modal parameters, we applied a frequency domain decomposition method. Using this method, the first three bending modes in the reference east-west direction, the first two bending modes in the reference north-south direction, and the first two torsional modes were identified. The shear-wave propagation and wave attenuation inside the building were computed using deconvolution interferometry. The data used for analyses are from ambient vibrations having 20 minutes duration, and earthquake data from a local M4.5 event located just north east of Geyserville, California. We show that application of deconvolution interferometry to data recorded inside a building is a powerful technique for monitoring structural parameters, such as velocities of traveling waves, frequencies of normal modes, and intrinsic attenuation (i.e., damping). The simplicity and similarity of the deconvolved waveforms from ambient vibrations and a small magnitude event also suggest that a one-dimensional shear velocity model is sufficiently accurate to represent the wave propagation charactersistics inside the building.

Classical investigation of long-range coherence in biological systems

NASA Astrophysics Data System (ADS)

Preto, Jordane

2016-12-01

Almost five decades ago, H. Fröhlich [H. Fröhlich, "Long-range coherence and energy storage in biological systems," Int. J. Quantum Chem. 2(5), 641-649 (1968)] reported, on a theoretical basis, that the excitation of quantum modes of vibration in contact with a thermal reservoir may lead to steady states, where under high enough rate of energy supply, only specific low-frequency modes of vibration are strongly excited. This nonlinear phenomenon was predicted to occur in biomolecular systems, which are known to exhibit complex vibrational spectral properties, especially in the terahertz frequency domain. However, since the effects of terahertz or lower-frequency modes are mainly classical at physiological temperatures, there are serious doubts that Fröhlich's quantum description can be applied to predict such a coherent behavior in a biological environment, as suggested by the author. In addition, a quantum formalism makes the phenomenon hard to investigate using realistic molecular dynamics simulations (MD) as they are usually based on the classical principles. In the current paper, we provide a general classical Hamiltonian description of a nonlinear open system composed of many degrees of freedom (biomolecular structure) excited by an external energy source. It is shown that a coherent behaviour similar to Fröhlich's effect is to be expected in the classical case for a given range of parameter values. Thus, the supplied energy is not completely thermalized but stored in a highly ordered fashion. The connection between our Hamiltonian description, carried out in the space of normal modes, and a more standard treatment in the physical space is emphasized in order to facilitate the prediction of the effect from MD simulations. It is shown how such a coherent phenomenon may induce long-range resonance effects that could be of critical importance at the biomolecular level. The present work is motivated by recent experimental evidences of long-lived excited low-frequency modes in protein structures, which were reported as a consequence of the Fröhlich's effect.

Hydrogen bond spectroscopy in the near infrared: Out-of-plane torsion and antigeared bend combination bands in (HF)2

NASA Astrophysics Data System (ADS)

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

1996-09-01

High-resolution near infrared spectra of the two ``high'' frequency intermolecular modes of (HF)2 have been characterized in HF-stretch excited states using a slit jet spectrometer. In the spectral region between 4280 and 4480 cm-1, four vibration-rotation-tunneling (VRT) bands are observed and assigned to tunneling pairs of the out-of-plane torsion (ν6) and antigeared bend (ν3) intermolecular modes, in combination with the hydrogen bond donor (ν2) and acceptor (ν1) high-frequency intramolecular HF stretches, respectively. Analysis of the jet-cooled, rotationally resolved spectra provide intermolecular frequencies, rotational constants, tunneling splittings, and predissociation rates for the ν3/ν6 intermolecular excited states. The relatively small changes in the hydrogen bond interconversion tunneling splitting with either ν3 or ν6 excitation indicate that neither intermolecular mode is strongly coupled to the tunneling coordinate. The high-resolution VRT linewidths reveal mode specific predissociation broadening sensitive predominantly to intramolecular excitation, but with significant additional effects due to low-frequency intermolecular excitation as well. The intermolecular vibrational frequencies in the combination states display a systematic dependence on intramolecular redshift that allows all four intermolecular fundamental frequencies to be extrapolated from the near-ir data. Agreement between full 6-D quantum calculations and experiment for the out-of-plane torsion (ν6) vibration is remarkably good (0.5%). However, significant discrepancies (≳10%) between theory and experiment are obtained for the antigeared bend (ν3), indicating the need for further refinement of the HF dimer potential surface. Finally, the observation of all four intermolecular modes allows zero-point contributions to the binding energy to be reliably estimated. The revised value for the binding energy, De=1580(35) cm-1, is slightly higher than semiempirical estimates but now in excellent agreement with recent high level ab initio calculations.

Radial modes of laterally stiffened piezoelectric disc transducers for ultrasonic collimated beam generation

DOE PAGES

Chillara, Vamshi Krishna; Pantea, Cristian; Sinha, Dipen N.

2017-07-15

Here, we numerically investigate the resonance and vibration characteristics of radial modes of laterally stiffened piezoelectric disc transducers. Lateral stiffening is modeled using a spring and vibration characteristics of the piezo-disc are investigated with increasing lateral stiffness. It is found that the resonant frequency response of the radial modes follows an asymptotic behavior approaching that of a clamped disc with increasing lateral stiffness. The radial mode vibration pattern of the discs is also found to be affected by lateral stiffness. While the vibration pattern of a free disc corresponds to a Bessel function, laterally stiffened discs show edge-effects where theymore » depart from the Bessel-like behavior. In addition, a fully clamped piezo-disc is found to have an extra side-lobe when compared to a free disc. Ultrasonic beam profiles generated from radial modes of laterally stiffened discs are numerically investigated. It is found that the free piezo-disc generates a Bessel beam that has multiple side-lobes. Increasing the lateral stiffness results in a significant reduction of side-lobes in the beam profile. This technique of generating a collimated beam with side-lobe reduction finds significant applications in imaging through concrete, drilling mud, and other highly attenuating materials.« less

Rational Design Approach for Enhancing Higher-Mode Response of a Microcantilever in Vibro-Impacting Mode.

PubMed

Migliniene, Ieva; Ostasevicius, Vytautas; Gaidys, Rimvydas; Dauksevicius, Rolanas; Janusas, Giedrius; Jurenas, Vytautas; Krasauskas, Povilas

2017-12-12

This paper proposes an approach for designing an efficient vibration energy harvester based on a vibro-impacting piezoelectric microcantilever with a geometric shape that has been rationally modified in accordance with results of dynamic optimization. The design goal is to increase the amplitudes of higher-order vibration modes induced during the vibro-impact response of the piezoelectric transducer, thereby providing a means to improve the energy conversion efficiency and power output. A rational configuration of the energy harvester is proposed and it is demonstrated that the new design retains essential modal characteristics of the optimal microcantilever structures, further providing the added benefit of less costly fabrication. The effects of structural dynamics associated with advantageous exploitation of higher vibration modes are analyzed experimentally by means of laser vibrometry as well as numerically via transient simulations of microcantilever response to random excitation. Electrical characterization results indicate that the proposed harvester outperforms its conventional counterpart (based on the microcantilever of the constant cross-section) in terms of generated electrical output. Reported results may serve for the development of impact-type micropower generators with harvesting performance that is enhanced by virtue of self-excitation of large intensity higher-order mode responses when the piezoelectric transducer is subjected to relatively low-frequency excitation with strongly variable vibration magnitudes.

N incorporation and associated localized vibrational modes in GaSb

NASA Astrophysics Data System (ADS)

Buckeridge, J.; Scanlon, D. O.; Veal, T. D.; Ashwin, M. J.; Walsh, A.; Catlow, C. R. A.

2014-01-01

We present results of electronic structure calculations on the N-related localized vibrational modes in the dilute nitride alloy GaSb1-xNx. By calculating the formation energies of various possible N incorporation modes in the alloy, we determine the most favorable N configurations, and we calculate their vibrational mode frequencies using density functional theory under the generalized gradient approximation to electron exchange and correlation, including the effects of the relativistic spin-orbit interactions. For a single N impurity, we find substitution on an Sb site, NSb, to be most favorable, and for a two-N-atom complex, we find the N-N split interstitial on an Sb site to be most favorable. For these defects, as well as, for comparison, defects comprising two N atoms on neighboring Sb sites and a N-Sb split interstitial on an Sb site, we find well-localized vibration modes (LVMs), which should be experimentally observable. The frequency of the triply degenerate LVM associated with NSb is determined to be 427.6 cm-1. Our results serve as a guide to future experimental studies to elucidate the incorporation of small concentrations of N in GaSb, which is known to lead to a reduction of the band gap and opens the possibility of using the material for long-wavelength applications.

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

NASA Technical Reports Server (NTRS)

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

1983-01-01

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

Sensor apparatus

DOEpatents

Deason, Vance A [Idaho Falls, ID; Telschow, Kenneth L [Idaho Falls, ID

2009-12-22

A sensor apparatus and method for detecting an environmental factor is shown that includes an acoustic device that has a characteristic resonant vibrational frequency and mode pattern when exposed to a source of acoustic energy and, futher, when exposed to an environmental factor, produces a different resonant vibrational frequency and/or mode pattern when exposed to the same source of acoustic energy.

Modeling Stretching Modes of Common Organic Molecules with the Quantum Mechanical Harmonic Oscillator: An Undergraduate Vibrational Spectroscopy Laboratory Exercise

ERIC Educational Resources Information Center

Parnis, J. Mark; Thompson, Matthew G. K.

2004-01-01

An introductory undergraduate physical organic chemistry exercise that introduces the harmonic oscillator's use in vibrational spectroscopy is developed. The analysis and modeling exercise begins with the students calculating the stretching modes of common organic molecules with the help of the quantum mechanical harmonic oscillator (QMHO) model.

Flexible Animation Computer Program

NASA Technical Reports Server (NTRS)

Stallcup, Scott S.

1990-01-01

FLEXAN (Flexible Animation), computer program animating structural dynamics on Evans and Sutherland PS300-series graphics workstation with VAX/VMS host computer. Typical application is animation of spacecraft undergoing structural stresses caused by thermal and vibrational effects. Displays distortions in shape of spacecraft. Program displays single natural mode of vibration, mode history, or any general deformation of flexible structure. Written in FORTRAN 77.

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

Zhai, Liangjun; Zheng, Yujun, E-mail: yzheng@sdu.edu.cn

In the present study, the dynamical behaviors of tripartite entanglement of vibrations in triatomic molecules are studied based on the Lie algebraic models of molecules. The dynamical behaviors of tripartite entanglement of the local mode molecule H{sub 2}O and normal mode molecule NO{sub 2} are comparatively studied for different initial states by employing the general concurrence. Our results show that the dynamics of tripartite entanglement are relied on the dynamics of intramolecular energy distribution. The local mode molecule is more suitable to construct the tripartite entangled states. Also, the greater degree of tripartite entanglement can be obtained if the stretchingmore » vibration is first excited. These results shed new light on the understanding of quantum multipartite entanglement of vibrations in the polyatomic molecules.« less

Nuclear inelastic scattering of heme proteins: from iron ligand vibrations to low energy protein modes

NASA Astrophysics Data System (ADS)

Moeser, Beate; Janoschka, Adam; Wolny, Juliusz A.; Filipov, Igor; Chumakov, Aleksandr I.; Walker, F. Ann; Schünemann, Volker

2012-03-01

The binding of the signal molecule nitric oxide (NO) to the NO transporter protein Nitrophorin 2 (NP2) from the bloodsucking insect Rhodnius prolixus has been characterized by Mössbauer spectroscopy as well as nuclear forward scattering (NFS) and nuclear inelastic scattering (NIS). A striking feature of the vibrational spectrum obtained from NP2-NO is a vibration at 594 cm - 1. This mode is assigned to a Fe-NO stretching mode via simulation of the NIS data by density functional theory (DFT) coupled with molecular mechanics (MM) methods. At frequencies below 100 cm - 1 collective motions like heme doming occur which could explain spectroscopic features observed by NIS at these low energies.

Lateral hopping of CO molecules on Pt(111) surface by femtosecond laser pulses

NASA Astrophysics Data System (ADS)

Hayashi, M.; Ootsuka, Y.; Paulsson, M.; Persson, B. N. J.; Ueba, H.

2009-12-01

Theory of heat transfer between adsorbate vibrational degrees of freedom and ultrafast laser heated hot electrons including vibrational intermode coupling is applied to calculate two-pulse correlation, laser fluence dependence and time dependence of lateral hopping of CO molecules from a step to terrace site on a stepped Pt (111) surface. The intermode coupling is a key ingredient to describe vibrational heating of the frustrated translation mode responsible for the CO hopping. The calculated results are in good agreement with the experimental results, especially if we scale down the experimentally determined absorbed fluence. It is found that CO hopping is induced by indirect heating of the FT mode by the FR mode with a strong frictional coupling to hot electrons.

Direct observation of coherent energy transfer in nonlinear micromechanical oscillators.

PubMed

Chen, Changyao; Zanette, Damián H; Czaplewski, David A; Shaw, Steven; López, Daniel

2017-05-26

Energy dissipation is an unavoidable phenomenon of physical systems that are directly coupled to an external environmental bath. In an oscillatory system, it leads to the decay of the oscillation amplitude. In situations where stable oscillations are required, the energy dissipated by the vibrations is usually compensated by replenishment from external energy sources. Consequently, if the external energy supply is removed, the amplitude of oscillations start to decay immediately, since there is no means to restitute the energy dissipated. Here, we demonstrate a novel dissipation engineering strategy that can support stable oscillations without supplying external energy to compensate losses. The fundamental intrinsic mechanism of resonant mode coupling is used to redistribute and store mechanical energy among vibrational modes and coherently transfer it back to the principal mode when the external excitation is off. To experimentally demonstrate this phenomenon, we exploit the nonlinear dynamic response of microelectromechanical oscillators to couple two different vibrational modes through an internal resonance.

Combined non-parametric and parametric approach for identification of time-variant systems

NASA Astrophysics Data System (ADS)

Dziedziech, Kajetan; Czop, Piotr; Staszewski, Wieslaw J.; Uhl, Tadeusz

2018-03-01

Identification of systems, structures and machines with variable physical parameters is a challenging task especially when time-varying vibration modes are involved. The paper proposes a new combined, two-step - i.e. non-parametric and parametric - modelling approach in order to determine time-varying vibration modes based on input-output measurements. Single-degree-of-freedom (SDOF) vibration modes from multi-degree-of-freedom (MDOF) non-parametric system representation are extracted in the first step with the use of time-frequency wavelet-based filters. The second step involves time-varying parametric representation of extracted modes with the use of recursive linear autoregressive-moving-average with exogenous inputs (ARMAX) models. The combined approach is demonstrated using system identification analysis based on the experimental mass-varying MDOF frame-like structure subjected to random excitation. The results show that the proposed combined method correctly captures the dynamics of the analysed structure, using minimum a priori information on the model.

Research on the equivalent circuit model of a circular flexural-vibration-research on the equivalent circuit model of a circular flexural-vibration-mode piezoelectric transformer with moderate thickness.

PubMed

Huang, Yihua; Huang, Wenjin; Wang, Qinglei; Su, Xujian

2013-07-01

The equivalent circuit model of a piezoelectric transformer is useful in designing and optimizing the related driving circuits. Based on previous work, an equivalent circuit model for a circular flexural-vibration-mode piezoelectric transformer with moderate thickness is proposed and validated by finite element analysis. The input impedance, voltage gain, and efficiency of the transformer are determined through computation. The basic behaviors of the transformer are shown by numerical results.

Fe-H/D stretching and bending modes in nuclear resonant vibrational, Raman and infrared spectroscopies: Comparisons of density functional theory and experiment

PubMed Central

Pelmenschikov, Vladimir; Guo, Yisong; Wang, Hongxin; Cramer, Stephen P.; Case, David A.

2010-01-01

Infrared, Raman, and nuclear resonant vibrational (NRVS) spectroscopies have been used to address the Fe-H bonding in trans-Fe(H)(CO) iron hydride compound, Fe(H)(CO)(dppe)2, dppe = 1,2-bis(diphenylphosphino)ethane. H and D isotopomers of the compound, with the selective substitution at the metal-coordinated hydrogen, have been considered in order to address the Fe-H/D stretching and bending modes. Experimental results are compared to the normal mode analysis by the density functional theory (DFT). The results are that (i) the IR spectrum does not clearly show Fe–H stretching or bending modes; (ii) Fe–H stretching modes are clear but weak in the Raman spectrum, and Fe–H bending modes are weak; (iii) NRVS 57Fe spectroscopy resolves Fe-H bending clearly, but Fe–H or Fe–D stretching is above its experimentally resolved frequency range. DFT caclulations (with no scaling of frequencies) show intensities and peak locations that allow unambigous correlations between observed and calculated features, with frequency errors generally less than 15 cm−1. Prospects for using these techniques to unravel vibrational modes of protein active sites are discussed. PMID:21322496

Instantaneous normal mode analysis of the vibrational relaxation of the amide I mode of alanine dipeptide in water.

PubMed

Farag, Marwa H; Zúñiga, José; Requena, Alberto; Bastida, Adolfo

2013-05-28

Nonequilibrium Molecular Dynamics (MD) simulations coupled to instantaneous normal modes (INMs) analysis are used to study the vibrational relaxation of the acetyl and amino-end amide I modes of the alanine dipeptide (AlaD) molecule dissolved in water (D2O). The INMs are assigned in terms of the equilibrium normal modes using the Effective Atomic Min-Cost algorithm as adapted to make use of the outputs of standard MD packages, a method which is well suited for the description of flexible molecules. The relaxation energy curves of both amide I modes show multiexponential decays, in good agreement with the experimental findings. It is found that ~85%-90% of the energy relaxes through intramolecular vibrational redistribution. The main relaxation pathways are also identified. The rate at which energy is transferred into the solvent is similar for the acetyl-end and amino-end amide I modes. The conformational changes occurring during relaxation are investigated, showing that the populations of the alpha and beta region conformers are altered by energy transfer in such a way that it takes 15 ps for the equilibrium conformational populations to be recovered after the initial excitation of the AlaD molecule.

Improved Technique for Finding Vibration Parameters

NASA Technical Reports Server (NTRS)

Andrew, L. V.; Park, C. C.

1986-01-01

Filtering and sample manipulation reduce noise effects. Analysis technique improves extraction of vibrational frequencies and damping rates from measurements of vibrations of complicated structure. Structural vibrations measured by accelerometers. Outputs digitized at frequency high enough to cover all modes of interest. Use of method on set of vibrational measurements from Space Shuttle, raised level of coherence from previous values below 50 percent to values between 90 and 99 percent

Experimental characterization of cantilever-type piezoelectric generator operating at resonance for vibration energy harvesting

NASA Astrophysics Data System (ADS)

Montanini, Roberto; Quattrocchi, Antonino

2016-06-01

A cantilever-type resonant piezoelectric generator (RPG) has been designed by gluing a PZT patch working in d31 mode onto a glass fibre reinforced composite cantilever beam with a discrete mass applied on its free end. The electrical and dynamic behaviour of the RPG prototype has been investigated by carrying out laboratory tests aimed to assess the effect of definite design parameters, specifically the electric resistance load and the excitation frequency. Results showed that an optimum resistance load exists, at which power generation is maximized. Moreover, it has been showed that power generation is strongly influenced by the vibration frequency highlighting that, at resonance, output power can be increased by more than one order of magnitude. Possible applications include inertial resonant harvester for energy recovery from vibrating machines, sea waves or wind flux and self-powering of wireless sensor nodes.

Experimental characterization of cantilever-type piezoelectric generator operating at resonance for vibration energy harvesting

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

Montanini, Roberto, E-mail: rmontanini@unime.it; Quattrocchi, Antonino, E-mail: aquattrocchi@unime.it

A cantilever-type resonant piezoelectric generator (RPG) has been designed by gluing a PZT patch working in d{sub 31} mode onto a glass fibre reinforced composite cantilever beam with a discrete mass applied on its free end. The electrical and dynamic behaviour of the RPG prototype has been investigated by carrying out laboratory tests aimed to assess the effect of definite design parameters, specifically the electric resistance load and the excitation frequency. Results showed that an optimum resistance load exists, at which power generation is maximized. Moreover, it has been showed that power generation is strongly influenced by the vibration frequencymore » highlighting that, at resonance, output power can be increased by more than one order of magnitude. Possible applications include inertial resonant harvester for energy recovery from vibrating machines, sea waves or wind flux and self-powering of wireless sensor nodes.« less

A nonequilibrium model for a moderate pressure hydrogen microwave discharge plasma

NASA Technical Reports Server (NTRS)

Scott, Carl D.

1993-01-01

This document describes a simple nonequilibrium energy exchange and chemical reaction model to be used in a computational fluid dynamics calculation for a hydrogen plasma excited by microwaves. The model takes into account the exchange between the electrons and excited states of molecular and atomic hydrogen. Specifically, electron-translation, electron-vibration, translation-vibration, ionization, and dissociation are included. The model assumes three temperatures, translational/rotational, vibrational, and electron, each describing a Boltzmann distribution for its respective energy mode. The energy from the microwave source is coupled to the energy equation via a source term that depends on an effective electric field which must be calculated outside the present model. This electric field must be found by coupling the results of the fluid dynamics and kinetics solution with a solution to Maxwell's equations that includes the effects of the plasma permittivity. The solution to Maxwell's equations is not within the scope of this present paper.

Vibration damping of elastic waves in electrically conducting media subjected to high magnetic fields

NASA Technical Reports Server (NTRS)

Horwath, T. G.

1992-01-01

The propagation of vibrational energy in bulk, torsional, and flexural modes, in electrically conducting media can undergo strong attenuation if subjected to high magnetic fields in certain spatial arrangements. The reasons for this are induced Eddy currents which are generated by the volume elements in the media moving transversally to the magnetic field at acoustic velocities. In magnetic fields achievable with superconductors, the non-conservative (dissipative) forces are compared to the elastic and inertial forces for most metals. Strong dissipation of vibrational energy in the form of heat takes place as a result. A simplified theory is presented based on engineering representations of electrodynamics, attenuation values for representative metals are calculated, and problems encountered in formulating a generalized theory based on electrodynamics of moving media are discussed. General applications as well as applications specific to maglev are discussed.

Multiple vibration modes within the organ of Corti revealed by high-resolution, outer-hair-cell-driven micromechanical motions at acoustic frequencies

NASA Astrophysics Data System (ADS)

Karavitaki, K. Domenica; Guinan, John J.; Mountain, David C.

2018-05-01

Electrically-evoked outer-hair-cell-driven micromechanical motions within the organ of Corti were visualized and quantified using a video stroboscopy system. The resulting radial motions exhibited phase transitions along the radial direction, characteristic of a system that can exhibit multiple modes of vibration. We argue that the interaction of these modes would shape the input to the inner hair cell hair bundles and resulting auditory-nerve response patterns.

Nonlinear optical susceptibility described with a spherical formalism applied to coherent anti-Stokes Raman scattering

NASA Astrophysics Data System (ADS)

Cleff, Carsten; Rigneault, Hervé; Brasselet, Sophie; Duboisset, Julien

2017-07-01

We describe coherent Raman scattering in a complete spherical formalism allowing a better understanding of the coherent Raman process with respect to its symmetry properties, which is especially helpful in polarized coherent Raman microscopy. We describe how to build the coherent Raman tensor from spontaneous Raman tensor for crystalline and disordered media. We introduce a distribution function for molecular bonds and show how this distribution function results in a new macroscopic symmetry which can be very different from the symmetry of vibrational modes. Finally, we explicitly show polarization configurations for coherent anti-Stokes Raman scattering to probe specific vibration symmetries in crystalline samples and lipid layers.

A finite element analysis of the vibrational behaviour of the intra-operatively manufactured prosthesis-femur system.

PubMed

Pastrav, L C; Devos, J; Van der Perre, G; Jaecques, S V N

2009-05-01

In total hip replacement (THR) a good initial stability of the prosthetic stem in the femur, which corresponds to a good overall initial contact, will help assure a good long-term result. During the insertion the implant stability increases and, as a consequence, the resonance frequencies increase, allowing the assessment of the implant fixation by vibration analysis. The influence of changing contact conditions on the resonance frequencies was however not yet quantitatively understood and therefore a finite element analysis (FEA) was set up. Modal analyses on the hip stem-femur system were performed in various contact situations. By modelling the contact changes by means of the contact tolerance options in the finite element software, contact could be varied over the entire hip stem surface or only in specific zones (proximal, central, distal) while keeping other system parameters constant. The results are in agreement with previous observations: contact increase causes positive resonance frequency shifts and the dynamic behaviour is most influenced by contact changes in the proximal zone. Although the finite element analysis did not establish a monotonous relationship between the vibrational mode number and the magnitude of the resonance frequency shift, in general the higher modes are more sensitive to the contact change.

Nature of microscopic heat carriers in nanoporous silicon

NASA Astrophysics Data System (ADS)

Antidormi, Aleandro; Cartoixà, Xavier; Colombo, Luciano

2018-05-01

We performed a systematic analysis of the vibrational modes in nanoporous silicon for different values of porosity, separating them into extended modes (diffusons and propagons) and localized vibrations (locons). By calculating the density of states, the participation ratio, and the systems' dispersion curves, the spatial character of each mode as well as the effect of porosity on the thermal conductivity have been investigated. An increase of porosity is shown to promote the existence of increasingly localized modes on one side, and the progressive transformation of propagons to diffusons on the other. Finally, we provide evidence of the sizable contribution of locons to thermal transport found in large porosity samples and discuss the mechanism of energy transfer in terms of mode-mode autocorrelations and cross-correlations.

Quantum statistics of Raman scattering model with Stokes mode generation

NASA Technical Reports Server (NTRS)

Tanatar, Bilal; Shumovsky, Alexander S.

1994-01-01

The model describing three coupled quantum oscillators with decay of Rayleigh mode into the Stokes and vibration (phonon) modes is examined. Due to the Manley-Rowe relations the problem of exact eigenvalues and eigenstates is reduced to the calculation of new orthogonal polynomials defined both by the difference and differential equations. The quantum statistical properties are examined in the case when initially: the Stokes mode is in the vacuum state; the Rayleigh mode is in the number state; and the vibration mode is in the number of or squeezed states. The collapses and revivals are obtained for different initial conditions as well as the change in time the sub-Poisson distribution by the super-Poisson distribution and vice versa.

Multipole induced splitting of metal-cage vibrations in crystalline endohedral D2d-M2@C84 dimetallofullerenes.

PubMed

Krause, M; Popov, V N; Inakuma, M; Tagmatarchis, N; Shinohara, H; Georgi, P; Dunsch, L; Kuzmany, H

2004-01-22

Metal-carbon cage vibrations of crystalline endohedral D2d-M2@C84 (M=Sc,Y,Dy) dimetallofullerenes were analyzed by temperature dependent Raman scattering and a dynamical force field model. Three groups of metal-carbon cage modes were found at energies of 35-200 cm(-1) and assigned to metal-cage stretching and deformation vibrations. They exhibit a textbook example for the splitting of molecular vibrations in a crystal field. Induced dipole-dipole and quadrupole-quadrupole interactions account quantitatively for the observed mode splitting. Based on the metal-cage vibrational structure it is demonstrated that D2d-Y2@C84 dimetallofullerene retains a monoclinic crystal structure up to 550 K and undergoes a transition from a disordered to an ordered orientational state at a temperature of approximately 150 K.

Free-vibration acoustic resonance of a nonlinear elastic bar

NASA Astrophysics Data System (ADS)

Tarumi, Ryuichi; Oshita, Yoshihito

2011-02-01

Free-vibration acoustic resonance of a one-dimensional nonlinear elastic bar was investigated by direct analysis in the calculus of variations. The Lagrangian density of the bar includes a cubic term of the deformation gradient, which is responsible for both geometric and constitutive nonlinearities. By expanding the deformation function into a complex Fourier series, we derived the action integral in an analytic form and evaluated its stationary conditions numerically with the Ritz method for the first three resonant vibration modes. This revealed that the bar shows the following prominent nonlinear features: (i) amplitude dependence of the resonance frequency; (ii) symmetry breaking in the vibration pattern; and (iii) excitation of the high-frequency mode around nodal-like points. Stability of the resonant vibrations was also addressed in terms of a convex condition on the strain energy density.

Probing hydrogen bond potentials via combination band spectroscopy: A near infrared study of the geared bend/van der Waals stretch intermolecular modes in (HF)2

NASA Astrophysics Data System (ADS)

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

1996-04-01

High resolution near infrared spectra of the two lowest frequency intermolecular modes in HF-stretch excited states of (HF)2 have been characterized using a slit-jet infrared spectrometer. In the spectral region surveyed, ten vibration-rotation-tunneling (VRT) bands are observed and assigned to the low frequency ``van der Waals stretch'' (ν4) and ``geared bend'' (ν5) intermolecular modes, in combination with either the hydrogen bond acceptor (ν1) or donor (ν2) high-frequency intramolecular HF stretches. Analysis of the rotationally resolved spectra provide intermolecular frequencies, rotational constants, tunneling splittings, and predissociation rates for the ν4/ν5 intermolecular excited states. The intermolecular vibrational frequencies in the combination states display a systematic dependence on intramolecular redshift that allows far-IR intermolecular frequencies to be reliably extrapolated from the near-IR data. Approximately tenfold increases in the hydrogen bond interconversion tunneling splittings with either ν4 or ν5 excitation indicate that both intermolecular modes correlate strongly to the tunneling coordinate. The high resolution VRT line shapes reveal mode specific predissociation broadening sensitive predominantly to intramolecular excitation, with weaker but significant additional effects due to low frequency intermolecular excitation. Analysis of the high resolution spectroscopic data for these ν4 and ν5 combination bands suggests strong state mixing between what has previously been considered van der Waals stretch and geared bend degrees of freedom.

Effective field theory of emergent symmetry breaking in deformed atomic nuclei

DOE PAGES

Papenbrock, Thomas F.; Weidenmüller, H. A.

2015-09-03

Spontaneous symmetry breaking in non-relativistic quantum systems has previously been addressed in the framework of effective field theory. Low-lying excitations are constructed from Nambu–Goldstone modes using symmetry arguments only. In this study, we extend that approach to finite systems. The approach is very general. To be specific, however, we consider atomic nuclei with intrinsically deformed ground states. The emergent symmetry breaking in such systems requires the introduction of additional degrees of freedom on top of the Nambu–Goldstone modes. Symmetry arguments suffice to construct the low-lying states of the system. Lastly, in deformed nuclei these are vibrational modes each of whichmore » serves as band head of a rotational band.« less

Electronic and thermal properties of germanene and stanene by first-principles calculations

NASA Astrophysics Data System (ADS)

Jomehpour Zaveh, S.; Roknabadi, M. R.; Morshedloo, T.; Modarresi, M.

2016-03-01

The electronic, vibrational and thermal properties of germanene and stanene have been investigated based on density functional theory (DFT) and density functional perturbation theory (DFPT). The electronic band structure, total and partial density of states and phonon dispersion spectrum and states are analyzed. The phonon spectrum is positive for all modes in the first Brillouin zone and there is a phonon energy band gap between acoustic and optical modes which is around 50 cm-1 for both structure. The constant-volume specific heats of two structures are calculated by using phonon spectrum and density of states. The spin-orbit coupling (SOC) opens a direct energy band gap at the Dirac point, softens phonon spectrum and decreases phonon group velocity of ZA mode.

Significant reduction of thermal conductivity in Si/Ge core-shell nanowires.

PubMed

Hu, Ming; Giapis, Konstantinos P; Goicochea, Javier V; Zhang, Xiaoliang; Poulikakos, Dimos

2011-02-09

We report on the effect of germanium (Ge) coatings on the thermal transport properties of silicon (Si) nanowires using nonequilibrium molecular dynamics simulations. Our results show that a simple deposition of a Ge shell of only 1 to 2 unit cells in thickness on a single crystalline Si nanowire can lead to a dramatic 75% decrease in thermal conductivity at room temperature compared to an uncoated Si nanowire. By analyzing the vibrational density states of phonons and the participation ratio of each specific mode, we demonstrate that the reduction in the thermal conductivity of Si/Ge core-shell nanowire stems from the depression and localization of long-wavelength phonon modes at the Si/Ge interface and of high frequency nonpropagating diffusive modes.

Impact of acoustic airflow on intrasinus drug deposition: New insights into the vibrating mode and the optimal acoustic frequency to enhance the delivery of nebulized antibiotic.

PubMed

Leclerc, Lara; Merhie, Amira El; Navarro, Laurent; Prévôt, Nathalie; Durand, Marc; Pourchez, Jérémie

2015-10-15

We investigated the impact of vibrating acoustic airflow, the high frequency (f≥100 Hz) and the low frequency (f≤45 Hz) sound waves, on the enhancement of intrasinus drug deposition. (81m)Kr-gas ventilation study was performed in a plastinated human cast with and without the addition of vibrating acoustic airflow. Similarly, intrasinus drug deposition in a nasal replica using gentamicin as a marker was studied with and without the superposition of different modes of acoustic airflow. Ventilation experiments demonstrate that no sinus ventilation was observed without acoustic airflow although sinus ventilation occurred whatever the modes of acoustic airflow applied. Intrasinus drug deposition experiments showed that the high frequency acoustic airflow led to 4-fold increase in gentamicin deposition into the left maxillary sinus and to 2-fold deposition increase into the right maxillary sinus. Besides, the low frequency acoustic airflow demonstrated a significant increase of 4-fold and 2-fold in the right and left maxillary sinuses, respectively. We demonstrated the benefit of different modes of vibrating acoustic airflow for maxillary sinus ventilation and intrasinus drug deposition. The degree of gentamicin deposition varies as a function of frequency of the vibrating acoustic airflow and the geometry of the ostia. Copyright © 2015 Elsevier B.V. All rights reserved.

Effect of pulsed and continuous ultrasound on structural and magnetic properties of nano-sized Ni0.4Cu0.2Zn0.4Fe2O4 ferrite

NASA Astrophysics Data System (ADS)

Hassen, Harzali; Adel, Megriche; Arbi, Mgaidi

2018-03-01

Ultrasound-assisted co-precipitation has been used to prepare nano-sized Ni0.4Cu0.2Zn0.4Fe2O4 ferrite. Continuous (C-US) and pulsed (P-US) ultrasound modes are used at constant frequency = 20 kHz, reaction time = 2 h and pulse durations of 10 s on and 10 s off. All experiments were conducted at two temperatures 90 and 100°C. Samples were characterized by X-ray diffraction (XRD), Fourier transform spectroscopy (FT-IR), N2 adsorption isotherms at 77 k analysis (BET), transmission electron microscopy (TEM) and vibrating sample magnetometry (VSM) techniques. A nanocrystalline single-phase with particle size in the range 12-18 nm is obtained in both modes: continuous and pulsed ultrasound mode. FT-IR measurements show two absorption bands assigned to the tetrahedral and octahedral vibrations (ν1 and ν2) characteristics of cubic spinel ferrite. The specific surface area (S BET) is in the range of 110-140 m2 g-1 and an average pore size between 5.5 and 6.5 nm. The lowest values are obtained in pulsed mode. Finally, this work shows that the magnetic properties are affected by the ultrasound conditions, without affecting the particle shape. The saturation magnetization (Ms) values obtained for all samples are comparable. In P-US mode, the saturation magnetization (Ms) increases as temperature increases. Moreover, P-US mode opens a new avenue for synthesis of NiCuZn ferrites.

Advanced Diagnostics for Reacting Flows

DTIC Science & Technology

2006-06-01

TECHNICAL DISCUSSION: 1. Infrared-PLIF Imaging Diagnostics using Vibrational Transitions IR-PLIF allows for imaging a group of molecular species important...excitation of IR-active vibrational modes with imaging of the subsequent vibrational fluorescence. Quantitative interpretation requires knowledge of...the vibrational energy transfer processes, and hence in recent years we have been developing models for infrared fluorescence. During the past year

ISE structural dynamic experiments

NASA Technical Reports Server (NTRS)

Lock, Malcolm H.; Clark, S. Y.

1988-01-01

The topics are presented in viewgraph form and include the following: directed energy systems - vibration issue; Neutral Particle Beam Integrated Space Experiment (NPB-ISE) opportunity/study objective; vibration sources/study plan; NPB-ISE spacecraft configuration; baseline slew analysis and results; modal contributions; fundamental pitch mode; vibration reduction approaches; peak residual vibration; NPB-ISE spacecraft slew experiment; goodbye ISE - hello Zenith Star Program.

Multi-modal vibration amplitudes of taut inclined cables due to direct and/or parametric excitation

NASA Astrophysics Data System (ADS)

Macdonald, J. H. G.

2016-02-01

Cables are often prone to potentially damaging large amplitude vibrations. The dynamic excitation may be from external loading or motion of the cable ends, the latter including direct excitation, normally from components of end motion transverse to the cable, and parametric excitation induced by axial components of end motion causing dynamic tension variations. Geometric nonlinearity can be important, causing stiffening behaviour and nonlinear modal coupling. Previous analyses of the vibrations, often neglecting sag, have generally dealt with direct and parametric excitation separately or have reverted to numerical solutions of the responses. Here a nonlinear cable model is adopted, applicable to taut cables such as on cable-stayed bridges, that allows for cable inclination, small sag (such that the vibration modes are similar to those of a taut string), multiple modes in both planes and end motion and/or external forcing close to any natural frequency. Based on the method of scaling and averaging it is found that, for sinusoidal inputs and positive damping, non-zero steady state responses can only occur in the modes in each plane with natural frequencies close to the excitation frequency and those with natural frequencies close to half this frequency. Analytical solutions, in the form of non-dimensional polynomial equations, are derived for the steady state vibration amplitudes in up to three modes simultaneously: the directly excited mode, the corresponding nonlinearly coupled mode in the orthogonal plane and a parametrically excited mode with half the natural frequency. The stability of the solutions is also identified. The outputs of the equations are consistent with previous results, where available. Example results from the analytical solutions are presented for a typical inclined bridge cable subject to vertical excitation of the lower end, and they are validated by numerical integration of the equations of motion and against some previous experimental results. It is shown that the modal interactions and sag (although very small) affect the responses significantly.

Photophysical and quantum chemical study on a J-aggregate forming perylene bisimide monomer.

PubMed

Ambrosek, David; Marciniak, Henning; Lochbrunner, Stefan; Tatchen, Jörg; Li, Xue-Qing; Würthner, Frank; Kühn, Oliver

2011-10-21

Perylene bisimides (PBIs) are excellent dyes and versatile building blocks for supramolecular structures. Only recently have PBIs been shown to depict absorption characteristics of J-aggregates. We apply electronic structure calculations and femtosecond pump-probe spectroscopy to the monomeric, bay-substituted building-block of a PBI aggregate in dichloromethane to investigate its electronically excited states in order to provide the ingredients for the description of excitons in the aggregates and their annihilation processes. The PBI S(1)←S(0) absorption spectrum and the S(1)→S(0) emission spectrum have been assigned based on time-dependent Density Functional Theory calculations for the geometry-optimized electronic ground state and excited state structures in the gas phase. The monomeric absorption spectrum contains a strong transition at 580 nm and a broad shoulder between 575-500 nm, both features are attributed to a vibrational progression with an effective vibrational mode of 1415 cm(-1) whose major contributing vibrational normal modes are breathing modes of the perylene body. The effective vibrational mode of the emission spectrum is characterized by a frequency of 1369 cm(-1), whose major contributing vibrational normal modes are characterized by perylene and phenol (bay-substituent) CH bendings. The S(n)←S(1) excited state absorption spectrum is assigned based on Multi-Reference Configuration Interaction methodology. Here, we identify three transitions which give rise to two broad experimental features, one being located between 500 and 600 nm and the other one ranging from 650 to 750 nm. This journal is © the Owner Societies 2011

V-T theory for the self-intermediate scattering function in a monatomic liquid

NASA Astrophysics Data System (ADS)

Wallace, Duane C.; Chisolm, Eric D.; De Lorenzi-Venneri, Giulia

2017-02-01

In V-T theory the atomic motion is harmonic vibrations in a liquid-specific potential energy valley, plus transits, which move the system rapidly among the multitude of such valleys. In its first application to the self intermediate scattering function (SISF), V-T theory produced an accurate account of molecular dynamics (MD) data at all wave numbers q and time t. Recently, analysis of the mean square displacement (MSD) resolved a crossover behavior that was not observed in the SISF study. Our purpose here is to apply the more accurate MSD calibration to the SISF, and assess the results. We derive and discuss the theoretical equations for vibrational and transit contributions to the SISF. The time evolution is divided into three successive intervals: the vibrational interval when the vibrational contribution alone accurately accounts for the MD data; the crossover when the vibrational contribution saturates and the transit contribution becomes resolved; and the diffusive interval when the transit contribution alone accurately accounts for the MD data. The resulting theoretical error is extremely small at all q and t. V-T theory is compared to mode-coupling theories for the MSD and SISF, and to recent developments in Brownian motion experiments and theory.

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

Chęcińska, Agata; Heaney, Libby; Pollock, Felix A.

Motivated by a proposed olfactory mechanism based on a vibrationally activated molecular switch, we study electron transport within a donor-acceptor pair that is coupled to a vibrational mode and embedded in a surrounding environment. We derive a polaron master equation with which we study the dynamics of both the electronic and vibrational degrees of freedom beyond previously employed semiclassical (Marcus-Jortner) rate analyses. We show (i) that in the absence of explicit dissipation of the vibrational mode, the semiclassical approach is generally unable to capture the dynamics predicted by our master equation due to both its assumption of one-way (exponential) electronmore » transfer from donor to acceptor and its neglect of the spectral details of the environment; (ii) that by additionally allowing strong dissipation to act on the odorant vibrational mode, we can recover exponential electron transfer, though typically at a rate that differs from that given by the Marcus-Jortner expression; (iii) that the ability of the molecular switch to discriminate between the presence and absence of the odorant, and its sensitivity to the odorant vibrational frequency, is enhanced significantly in this strong dissipation regime, when compared to the case without mode dissipation; and (iv) that details of the environment absent from previous Marcus-Jortner analyses can also dramatically alter the sensitivity of the molecular switch, in particular, allowing its frequency resolution to be improved. Our results thus demonstrate the constructive role dissipation can play in facilitating sensitive and selective operation in molecular switch devices, as well as the inadequacy of semiclassical rate equations in analysing such behaviour over a wide range of parameters.« less

Linking structure and vibrational mode coupling using high-resolution infrared spectroscopy: A comparison of gauche and trans 1-chloro-2-fluoroethane

NASA Astrophysics Data System (ADS)

Miller, C. Cameron; Stone, Stephen C.; Philips, Laura A.

1995-01-01

The high-resolution infrared spectrum of 1-chloro-2-fluoroethane in a molecular beam was collected over the 2975-2994 cm-1 spectral region. The spectral region of 2975-2981 cm-1 contains a symmetric C-H stretching vibrational band of the gauche conformer containing the 35Cl isotope. The spectral region of 2985-2994 cm-1 contains three vibrational bands of the trans conformer. Two of the three bands are assigned as an antisymmetric C-H stretch of each of the two different chlorine isotopes. The third band is assigned as a symmetric C-H stretch of the 35Cl isotope. The gauche conformer of 1-chloro-2-fluoroethane showed doublet patterns similar to those previously observed in 1,2-difluoroethane. The model for 1,2-difluoroethane is further refined in the present work. These refinements suggest that the coupling dark state in 1,2-difluoroethane is composed of 1 quantum C-H bend, 1 quantum C-C stretch, and 12 quanta of torsion. For 1-chloro-2-fluoroethane the dark state could not be identified due to a small data set. The trans conformer of 1-chloro-2-fluoroethane showed no evidence of mode coupling in the three vibrational bands. Including 2-fluoroethanol in this series of molecules, the extent of vibrational mode coupling did not correlate with the density of states available for coupling. Therefore, density of states alone is insufficient to explain the observed trend. A correlation was observed between the degree of intramolecular interaction and vibrational mode coupling.

Vocal fold contact patterns based on normal modes of vibration.

PubMed

Smith, Simeon L; Titze, Ingo R

2018-05-17

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

Calculation of density functional theory (DFT) vibrational parameters of nucleotides for use in theoretical optical calculations: Herein applied to circular dichroism (CD) and absorption of polynucleotides

NASA Astrophysics Data System (ADS)

Ferber, Steven Dwight

2005-11-01

The Vibrational Circular Dichroism (VCD) of Nucleic Acids is a sensitive function of their conformation. DeVoe's classically derived polarizability theory allows the calculation of polymer absorption and circular dichroism spectra in any frequency range. Following the approach of Tinoco and Cech as modified by Moore and Self, calculations were done in the infrared (IR) region with theoretically derived monomer input parameters. Presented herein are calculated absorption and CD spectra for nucleic acid oligomers and polymers. These calculations improve upon earlier attempts, which utilized frequencies, intensities and normal modes from empirical analysis of the nitrogenous base of the monomers. These more complete input polarizability parameters include all contributions to specific vibrational normal modes for the entire nucleotide structure. They are derived from density functional theory (DFT) vibrational analysis on quasi-nucleotide monomers using the GAUSSIAN '98/'03 program. The normal modes are "integrated" for the first time into single virtual (DeVoe) oscillators by incorporating "fixed partial charges" in the manner of Schellman. The results include the complete set of monomer normal modes. All of these modes may be analyzed, in a manner similar to those demonstrated here (for the 1500-1800 cm-1 region). A model is utilized for the polymer/oligomer monomers which maintains the actual electrostatic charge on the adjacent protonated phosphoryl groups (hydrogen phosphate, a mono-anion). This deters the optimization from "collapsing" into a hydrogen-bonded "ball" and thereby maintains the extended (polymer-like) conformation. As well, the precise C2 "endo" conformation of the sugar ring is maintained in the DNA monomers. The analogous C3 "endo" conformation is also maintained for the RNA monomers, which are constrained by massive "anchors" at the phosphates. The complete IR absorbance spectra (0-4,000 cm-1) are calculated directly in Gaussian. Calculated VCD and Absorbance Spectra for the eight standard Ribonucleic and Deoxy-ribonucleic acid homo-polymers in the nitrogenous base absorbing region 1550-1750 cm-1 are presented. These spectra match measured spectra at least as well as spectra calculated from empirical parameters. These results demonstrate that the purely theoretical calculation, an example given herein, should serve to provide more transferable, universal parameters for the polarizability treatment of the optical properties of oligomers and polymers.

Anharmonicity in Amino Acids

NASA Astrophysics Data System (ADS)

Martinho, Herculano; Lima, Thamires; Ishikawa, Mariana

2012-02-01

Two special dynamical transitions of universal character have been recently observed in macromolecules (lysozyme, myoglobin, bacteriorhodopsin, DNA, and RNA) at T^*˜100 - 150 K and TD˜180 - 220 K. The underlying mechanisms governing these transitions have been subject of debate. In the present work it is reported a survey on the temperature dependence of structural, vibrational and thermodynamical properties of a nearly anhydrous amino acid (orthorhombic polymorph of the amino acids L-cysteine and L-proline at a hydration level of 3.5%). The temperature dependence of X-Ray diffraction, Raman spectroscopy, and specific heat were considered. The data were analyzed considering amino acid-amino acid, amino acid-water, and water-water phonon-phonon interactions, and molecular rotors activation. Our results indicated that the two referred temperatures define the triggering of very simple and specific events that govern all the interactions of the biomolecule: activation of CH2 rigid rotors (TTD).

Vibration properties of a rotating piezoelectric energy harvesting device that experiences gyroscopic effects

NASA Astrophysics Data System (ADS)

Lu, Haohui; Chai, Tan; Cooley, Christopher G.

2018-03-01

This study investigates the vibration of a rotating piezoelectric device that consists of a proof mass that is supported by elastic structures with piezoelectric layers. Vibration of the proof mass causes deformation in the piezoelectric structures and voltages to power the electrical loads. The coupled electromechanical equations of motion are derived using Newtonian mechanics and Kirchhoff's circuit laws. The free vibration behavior is investigated for devices with identical (tuned) and nonidentical (mistuned) piezoelectric support structures and electrical loads. These devices have complex-valued, speed-dependent eigenvalues and eigenvectors as a result of gyroscopic effects caused by their constant rotation. The characteristics of the complex-valued eigensolutions are related to physical behavior of the device's vibration. The free vibration behaviors differ significantly for tuned and mistuned devices. Due to gyroscopic effects, the proof mass in the tuned device vibrates in either forward or backward decaying circular orbits in single-mode free response. This is proven analytically for all tuned devices, regardless of the device's specific parameters or operating speed. For mistuned devices, the proof mass has decaying elliptical forward and backward orbits. The eigenvalues are shown to be sensitive to changes in the electrical load resistances. Closed-form solutions for the eigenvalues are derived for open and close circuits. At high rotation speeds these devices experience critical speeds and instability.

Applications of tuned mass dampers to improve performance of large space mirrors

NASA Astrophysics Data System (ADS)

Yingling, Adam J.; Agrawal, Brij N.

2014-01-01

In order for future imaging spacecraft to meet higher resolution imaging capability, it will be necessary to build large space telescopes with primary mirror diameters that range from 10 m to 20 m and do so with nanometer surface accuracy. Due to launch vehicle mass and volume constraints, these mirrors have to be deployable and lightweight, such as segmented mirrors using active optics to correct mirror surfaces with closed loop control. As a part of this work, system identification tests revealed that dynamic disturbances inherent in a laboratory environment are significant enough to degrade the optical performance of the telescope. Research was performed at the Naval Postgraduate School to identify the vibration modes most affecting the optical performance and evaluate different techniques to increase damping of those modes. Based on this work, tuned mass dampers (TMDs) were selected because of their simplicity in implementation and effectiveness in targeting specific modes. The selected damping mechanism was an eddy current damper where the damping and frequency of the damper could be easily changed. System identification of segments was performed to derive TMD specifications. Several configurations of the damper were evaluated, including the number and placement of TMDs, damping constant, and targeted structural modes. The final configuration consisted of two dampers located at the edge of each segment and resulted in 80% reduction in vibrations. The WFE for the system without dampers was 1.5 waves, with one TMD the WFE was 0.9 waves, and with two TMDs the WFE was 0.25 waves. This paper provides details of some of the work done in this area and includes theoretical predictions for optimum damping which were experimentally verified on a large aperture segmented system.

Experimental and theoretical investigation of vibrational spectra of coordination polymers based on TCE-TTF.

PubMed

Olejniczak, Iwona; Lapiński, Andrzej; Swietlik, Roman; Olivier, Jean; Golhen, Stéphane; Ouahab, Lahcène

2011-08-01

The room-temperature infrared and Raman spectra of a series of four isostructural polymeric salts of 2,3,6,7-tetrakis(2-cyanoethylthio)-tetrathiafulvalene (TCE-TTF) with paramagnetic (Co(II), Mn(II)) and diamagnetic (Zn(II), Cd(II)) ions, together with BF(4)(-) or ClO(4)(-) anions are reported. Infrared and Raman-active modes are identified and assigned based on theoretical calculations for neutral and ionized TCE-TTF using density functional theory (DFT) methods. It is confirmed that the TCE-TTF molecules in all the materials investigated are fully ionized and interact in the crystal structure through cyanoethylthio groups. The vibrational modes related to the C=C stretching vibrations of TCE-TTF are analyzed assuming the occurrence of electron-molecular vibration coupling (EMV). The presence of the antisymmetric C=C dimeric mode provides evidence that charge transfer takes place between TCE-TTF molecules belonging to neighboring polymeric networks. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Chillara, Vamshi Krishna; Pantea, Cristian; Sinha, Dipen N.

Here, we numerically investigate the resonance and vibration characteristics of radial modes of laterally stiffened piezoelectric disc transducers. Lateral stiffening is modeled using a spring and vibration characteristics of the piezo-disc are investigated with increasing lateral stiffness. It is found that the resonant frequency response of the radial modes follows an asymptotic behavior approaching that of a clamped disc with increasing lateral stiffness. The radial mode vibration pattern of the discs is also found to be affected by lateral stiffness. While the vibration pattern of a free disc corresponds to a Bessel function, laterally stiffened discs show edge-effects where theymore » depart from the Bessel-like behavior. In addition, a fully clamped piezo-disc is found to have an extra side-lobe when compared to a free disc. Ultrasonic beam profiles generated from radial modes of laterally stiffened discs are numerically investigated. It is found that the free piezo-disc generates a Bessel beam that has multiple side-lobes. Increasing the lateral stiffness results in a significant reduction of side-lobes in the beam profile. This technique of generating a collimated beam with side-lobe reduction finds significant applications in imaging through concrete, drilling mud, and other highly attenuating materials.« less

Observation of excited state charge transfer with fs/ps-CARS

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

Blom, Alex Jason

2009-01-01

Excited state charge transfer processes are studied using the fs/ps-CARS probe technique. This probe allows for multiplexed detection of Raman active vibrational modes. Systems studied include Michler's Ketone, Coumarin 120, 4-dimethylamino-4'-nitrostilbene, and several others. The vibrational spectrum of the para di-substituted benzophenone Michler's Ketone in the first excited singlet state is studied for the first time. It is found that there are several vibrational modes indicative of structural changes of the excited molecule. A combined experimental and theoretical approach is used to study the simplest 7-amino-4-methylcoumarin, Coumarin 120. Vibrations observed in FTIR and spontaneous Raman spectra are assigned using densitymore » functional calculations and a continuum solvation model is used to predict how observed modes are affected upon inclusion of a solvent. The low frequency modes of the excited state charge transfer species 4-dimethylamino-4{prime}-nitrostilbene are studied in acetonitrile. Results are compared to previous work on this molecule in the fingerprint region. Finally, several partially completed projects and their implications are discussed. These include the two photon absorption of Coumarin 120, nanoconfinement in cyclodextrin cavities and sensitization of titania nanoparticles.« less

Biomechanical analysis of combining head-down tilt traction with vibration for different grades of degeneration of the lumbar spine.

PubMed

Wang, Sicong; Wang, Lizhen; Wang, Yawei; Du, Chengfei; Zhang, Ming; Fan, Yubo

2017-01-01

In recent years, a combination of traction and vibration therapy is usually used to alleviate low back pain (LBP) in clinical settings. Combining head-down tilt (HDT) traction with vibration was demonstrated to be efficacious for LBP patients in our previous study. However, the biomechanics of the lumbar spine during this combined treatment is not well known and need quantitative analysis. In addition, LBP patients have different grades of degeneration of the lumbar spinal structure, which are often age related. Selecting a suitable rehabilitation therapy for different age groups of patients has been challenging. Therefore, a finite element (FE) model of the L1-L5 lumbar spine and a vibration dynamic model are developed in this study in order to investigate the biomechanical effects of the combination of HDT traction and vibration therapy on the age-related degeneration of the lumbar spine. The decrease of intradiscal pressure is more effective when vibration is combined with traction therapy. Moreover, the stresses on the discs are lower in the "traction+vibration" mode than the "traction-only" mode. The stress concentration at the posterior part of nucleus is mitigated after the vibration is combined. The disc deformations especially posterior disc radial retraction is improved in the "traction+vibration" mode. These beneficial effects of this therapy could help decompress the discs and spinal nerves and therefore relieve LBP. Simultaneously, patients with grade 1 degeneration (approximately 41-50 years old) are able to achieve better results compared with other age groups. This study could be used to provide a more effective LBP rehabilitation therapy. Copyright © 2016 IPEM. Published by Elsevier Ltd. All rights reserved.

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

PubMed

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

2010-04-02

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

Sampling considerations for modal analysis with damping

NASA Astrophysics Data System (ADS)

Park, Jae Young; Wakin, Michael B.; Gilbert, Anna C.

2015-03-01

Structural health monitoring (SHM) systems are critical for monitoring aging infrastructure (such as buildings or bridges) in a cost-effective manner. Wireless sensor networks that sample vibration data over time are particularly appealing for SHM applications due to their flexibility and low cost. However, in order to extend the battery life of wireless sensor nodes, it is essential to minimize the amount of vibration data these sensors must collect and transmit. In recent work, we have studied the performance of the Singular Value Decomposition (SVD) applied to the collection of data and provided new finite sample analysis characterizing conditions under which this simple technique{also known as the Proper Orthogonal Decomposition (POD){can correctly estimate the mode shapes of the structure. Specifically, we provided theoretical guarantees on the number and duration of samples required in order to estimate a structure's mode shapes to a desired level of accuracy. In that previous work, however, we considered simplified Multiple-Degree-Of-Freedom (MDOF) systems with no damping. In this paper we consider MDOF systems with proportional damping and show that, with sufficiently light damping, the POD can continue to provide accurate estimates of a structure's mode shapes. We support our discussion with new analytical insight and experimental demonstrations. In particular, we study the tradeoffs between the level of damping, the sampling rate and duration, and the accuracy to which the structure's mode shapes can be estimated.

Optically defined modal sensors incorporating spiropyran-doped liquid crystals with piezoelectric sensors.

PubMed

Chen, Kuan-Ting; Chang, Chin-Kai; Kuo, Hui-Lung; Lee, Chih-Kung

2011-01-01

We integrated a piezoelectric sensing layer lamina containing liquid crystals (LC) and spiropyran (SP) in a LC/SP mixture to create an optically reconfigurable modal sensor for a cantilever beam. The impedance of this LC/SP lamina was decreased by UV irradiation which constituted the underlying mechanism to modulate the voltage externally applied to the piezoelectric actuating layer. Illuminating a specific pattern onto the LC/SP lamina provided us with a way to spatially modulate the piezoelectric vibration signal. We showed that if an UV illuminated pattern matches the strain distribution of a specific mode, a piezoelectric modal sensor can be created. Since UV illumination can be changed in situ in real-time, our results confirm for the first time since the inception of smart sensors, that an optically tailored modal sensor can be created. Some potential applications of this type of sensor include energy harvesting devices, bio-chips, vibration sensing and actuating devices.

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

PubMed

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

2015-05-21

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

Sound Power Estimation for Beam and Plate Structures Using Polyvinylidene Fluoride Films as Sensors

PubMed Central

Mao, Qibo; Zhong, Haibing

2017-01-01

The theory for calculation and/or measurement of sound power based on the classical velocity-based radiation mode (V-mode) approach is well established for planar structures. However, the current V-mode theory is limited in scope in that it can only be applied to conventional motion sensors (i.e., accelerometers). In this study, in order to estimate the sound power of vibrating beam and plate structure by using polyvinylidene fluoride (PVDF) films as sensors, a PVDF-based radiation mode (C-mode) approach concept is introduced to determine the sound power radiation from the output signals of PVDF films of the vibrating structure. The proposed method is a hybrid of vibration measurement and numerical calculation of C-modes. The proposed C-mode approach has the following advantages: (1) compared to conventional motion sensors, the PVDF films are lightweight, flexible, and low-cost; (2) there is no need for special measuring environments, since the proposed method does not require the measurement of sound fields; (3) In low frequency range (typically with dimensionless frequency kl < 4), the radiation efficiencies of the C-modes fall off very rapidly with increasing mode order, furthermore, the shapes of the C-modes remain almost unchanged, which means that the computation load can be significantly reduced due to the fact only the first few dominant C-modes are involved in the low frequency range. Numerical simulations and experimental investigations were carried out to verify the accuracy and efficiency of the proposed method. PMID:28509870

Using input command pre-shaping to suppress multiple mode vibration

NASA Technical Reports Server (NTRS)

Hyde, James M.; Seering, Warren P.

1990-01-01

Spacecraft, space-borne robotic systems, and manufacturing equipment often utilize lightweight materials and configurations that give rise to vibration problems. Prior research has led to the development of input command pre-shapers that can significantly reduce residual vibration. These shapers exhibit marked insensitivity to errors in natural frequency estimates and can be combined to minimize vibration at more than one frequency. This paper presents a method for the development of multiple mode input shapers which are simpler to implement than previous designs and produce smaller system response delays. The new technique involves the solution of a group of simultaneous non-linear impulse constraint equations. The resulting shapers were tested on a model of MACE, an MIT/NASA experimental flexible structure.

Research of vibration control based on current mode piezoelectric shunt damping circuit

NASA Astrophysics Data System (ADS)

Liu, Weiwei; Mao, Qibo

2017-12-01

The piezoelectric shunt damping circuit using current mode approach is imposed to control the vibration of a cantilever beam. Firstly, the simulated inductance with large values are designed for the corresponding RL series shunt circuits. Moreover, with an example of cantilever beam, the second natural frequency of the beam is targeted to control for experiment. By adjusting the values of the equivalent inductance and equivalent resistance of the shunt circuit, the optimal damping of the shunt circuit is obtained. Meanwhile, the designed piezoelectric shunt damping circuit stability is experimental verified. Experimental results show that the proposed piezoelectric shunt damping circuit based on current mode circuit has good vibration control performance. However, the control performance will be reduced if equivalent inductance and equivalent resistance values deviate from optimal values.

High speed, precision motion strategies for lightweight structures

NASA Technical Reports Server (NTRS)

Book, Wayne J.

1987-01-01

Abstracts of published papers and dissertations generated during the reporting period are compiled. Work on fine motion control was completed. Specifically, real time control of flexible manipulator vibrations were experimentally investigated. A linear model based on the application of Lagrangian dynamics to a rigid body mode and a series of separable flexible modes was examined with respect to model order requirements, and modal candidate selection. State feedback control laws were implemented based upon linear quadratic regulator design. Specification of the closed loop poles in the regulator design process was obtained by inclusion of a prescribed degree of stability in the manipulator model. Work on gross motion planning and control is also summarized. A systematic method to symbolically derive the full nonlinear dynamic equations of motion of multi-link flexible manipulators was developed.

Multilayer modal actuator-based piezoelectric transformers.

PubMed

Huang, Yao-Tien; Wu, Wen-Jong; Wang, Yen-Chieh; Lee, Chih-Kung

2007-02-01

An innovative, multilayer piezoelectric transformer equipped with a full modal filtering input electrode is reported herein. This modal-shaped electrode, based on the orthogonal property of structural vibration modes, is characterized by full modal filtering to ensure that only the desired vibration mode is excited during operation. The newly developed piezoelectric transformer is comprised of three layers: a multilayered input layer, an insulation layer, and a single output layer. The electrode shape of the input layer is derived from its structural vibration modal shape, which takes advantage of the orthogonal property of the vibration modes to achieve a full modal filtering effect. The insulation layer possesses two functions: first, to couple the mechanical vibration energy between the input and output, and second, to provide electrical insulation between the two layers. To meet the two functions, a low temperature, co-fired ceramic (LTCC) was used to provide the high mechanical rigidity and high electrical insulation. It can be shown that this newly developed piezoelectric transformer has the advantage of possessing a more efficient energy transfer and a wider optimal working frequency range when compared to traditional piezoelectric transformers. A multilayer piezoelectric, transformer-based inverter applicable for use in LCD monitors or portable displays is presented as well.

Segmentation of a Vibro-Shock Cantilever-Type Piezoelectric Energy Harvester Operating in Higher Transverse Vibration Modes

PubMed Central

Zizys, Darius; Gaidys, Rimvydas; Dauksevicius, Rolanas; Ostasevicius, Vytautas; Daniulaitis, Vytautas

2015-01-01

The piezoelectric transduction mechanism is a common vibration-to-electric energy harvesting approach. Piezoelectric energy harvesters are typically mounted on a vibrating host structure, whereby alternating voltage output is generated by a dynamic strain field. A design target in this case is to match the natural frequency of the harvester to the ambient excitation frequency for the device to operate in resonance mode, thus significantly increasing vibration amplitudes and, as a result, energy output. Other fundamental vibration modes have strain nodes, where the dynamic strain field changes sign in the direction of the cantilever length. The paper reports on a dimensionless numerical transient analysis of a cantilever of a constant cross-section and an optimally-shaped cantilever with the objective to accurately predict the position of a strain node. Total effective strain produced by both cantilevers segmented at the strain node is calculated via transient analysis and compared to the strain output produced by the cantilevers segmented at strain nodes obtained from modal analysis, demonstrating a 7% increase in energy output. Theoretical results were experimentally verified by using open-circuit voltage values measured for the cantilevers segmented at optimal and suboptimal segmentation lines. PMID:26703623

Segmentation of a Vibro-Shock Cantilever-Type Piezoelectric Energy Harvester Operating in Higher Transverse Vibration Modes.

PubMed

Zizys, Darius; Gaidys, Rimvydas; Dauksevicius, Rolanas; Ostasevicius, Vytautas; Daniulaitis, Vytautas

2015-12-23

The piezoelectric transduction mechanism is a common vibration-to-electric energy harvesting approach. Piezoelectric energy harvesters are typically mounted on a vibrating host structure, whereby alternating voltage output is generated by a dynamic strain field. A design target in this case is to match the natural frequency of the harvester to the ambient excitation frequency for the device to operate in resonance mode, thus significantly increasing vibration amplitudes and, as a result, energy output. Other fundamental vibration modes have strain nodes, where the dynamic strain field changes sign in the direction of the cantilever length. The paper reports on a dimensionless numerical transient analysis of a cantilever of a constant cross-section and an optimally-shaped cantilever with the objective to accurately predict the position of a strain node. Total effective strain produced by both cantilevers segmented at the strain node is calculated via transient analysis and compared to the strain output produced by the cantilevers segmented at strain nodes obtained from modal analysis, demonstrating a 7% increase in energy output. Theoretical results were experimentally verified by using open-circuit voltage values measured for the cantilevers segmented at optimal and suboptimal segmentation lines.

Nonharmonicity in vibrated granular solids

NASA Astrophysics Data System (ADS)

Schreck, Carl

2012-02-01

We have shown that granular packings composed of frictionless particles with repulsive contact interactions are strongly nonharmonic. When infinitesimally perturbed along linear response eigenmodes of the static packing, energy leaks from the original mode of vibration to a continuum of frequencies due solely to contact breaking even when the system is under significant compression. Further, vibrated packings possess well-defined equilibrium positions that are different than those of the unperturbed packing. The vibrational density of states obtained using the displacement matrix and velocity autocorrelation function methods exhibit an increase in the number of low-frequency modes over that obtained from linear response of the static packing. The form of the density of states in vibrated granular packings is reminiscent of the low-frequency behavior of the vibrational density of states in fluid systems. We also investigate the effects of inter-particle friction, dissipation, particle shape, and degree of positional order on the density of states and thermal transport properties in driven granular packings.

Integrated active sensor system for real time vibration monitoring.

PubMed

Liang, Qijie; Yan, Xiaoqin; Liao, Xinqin; Cao, Shiyao; Lu, Shengnan; Zheng, Xin; Zhang, Yue

2015-11-05

We report a self-powered, lightweight and cost-effective active sensor system for vibration monitoring with multiplexed operation based on contact electrification between sensor and detected objects. The as-fabricated sensor matrix is capable of monitoring and mapping the vibration state of large amounts of units. The monitoring contents include: on-off state, vibration frequency and vibration amplitude of each unit. The active sensor system delivers a detection range of 0-60 Hz, high accuracy (relative error below 0.42%), long-term stability (10000 cycles). On the time dimension, the sensor can provide the vibration process memory by recording the outputs of the sensor system in an extend period of time. Besides, the developed sensor system can realize detection under contact mode and non-contact mode. Its high performance is not sensitive to the shape or the conductivity of the detected object. With these features, the active sensor system has great potential in automatic control, remote operation, surveillance and security systems.

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.

Stress analysis of rotating propellers subject to forced excitations

NASA Astrophysics Data System (ADS)

Akgun, Ulas

Turbine blades experience vibrations due to the flow disturbances. These vibrations are the leading cause for fatigue failure in turbine blades. This thesis presents the finite element analysis methods to estimate the maximum vibrational stresses of rotating structures under forced excitation. The presentation included starts with the derived equations of motion for vibration of rotating beams using energy methods under the Euler Bernoulli beam assumptions. The nonlinear large displacement formulation captures the centrifugal stiffening and gyroscopic effects. The weak form of the equations and their finite element discretization are shown. The methods implemented were used for normal modes analyses and forced vibration analyses of rotating beam structures. The prediction of peak stresses under simultaneous multi-mode excitation show that the maximum vibrational stresses estimated using the linear superposition of the stresses can greatly overestimate the stresses if the phase information due to damping (physical and gyroscopic effects) are neglected. The last section of this thesis also presents the results of a practical study that involves finite element analysis and redesign of a composite propeller.

Active Vibration Control of a Railway Vehicle Carbody Using Piezoelectric Elements

NASA Astrophysics Data System (ADS)

Molatefi, Habibollah; Ayoubi, Pejman; Mozafari, Hozhabr

2017-07-01

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

Integrated active sensor system for real time vibration monitoring

PubMed Central

Liang, Qijie; Yan, Xiaoqin; Liao, Xinqin; Cao, Shiyao; Lu, Shengnan; Zheng, Xin; Zhang, Yue

2015-01-01

We report a self-powered, lightweight and cost-effective active sensor system for vibration monitoring with multiplexed operation based on contact electrification between sensor and detected objects. The as-fabricated sensor matrix is capable of monitoring and mapping the vibration state of large amounts of units. The monitoring contents include: on-off state, vibration frequency and vibration amplitude of each unit. The active sensor system delivers a detection range of 0–60 Hz, high accuracy (relative error below 0.42%), long-term stability (10000 cycles). On the time dimension, the sensor can provide the vibration process memory by recording the outputs of the sensor system in an extend period of time. Besides, the developed sensor system can realize detection under contact mode and non-contact mode. Its high performance is not sensitive to the shape or the conductivity of the detected object. With these features, the active sensor system has great potential in automatic control, remote operation, surveillance and security systems. PMID:26538293

On multiple manifestations of the second response branch in streamwise vortex-induced vibrations

NASA Astrophysics Data System (ADS)

Cagney, N.; Balabani, S.

2013-07-01

The structural motion and velocity field in the wake of a cylinder exhibiting vortex-induced vibration (VIV) in the streamwise direction were measured using Particle-Image Velocimetry. The effect of hysteresis on the amplitude response of the cylinder and the existence of multiple wake modes in the region of the second response branch were examined. As the reduced velocity was decreased, there was a reduction in the lock-in range; outside this range the amplitude response was found to be negligible and the A-II mode (which is similar to the von Kármán vortex street) was observed in the wake. When the reduced velocity was increased the second branch could be manifested in two forms, depending on whether the wake exhibited the SA or the A-IV mode (in which two and four vortices are shed per wake cycle, respectively). The A-IV mode has been observed in studies in which a cylinder was forced to oscillate in the streamwise direction; however, this represents the first time that it has been recorded in the wake of a freely oscillating body, and it was not previously known that the A-IV mode was capable of exciting self-sustaining vibrations. Both the SA and A-IV modes were stable and no intermittent mode-switching was observed; however, it was found to be unpredictable which mode would dominate as the reduced velocity was varied and the cylinder entered the second response branch. Analysis of the cylinder displacement signals measured while each mode was dominant indicated that the SA mode excited larger amplitude vibrations than the A-IV mode. A reduced velocity near the second response branch was identified at which the wake could exhibit either the SA, A-IV, or A-II modes, with the latter occurring as the reduced velocity was decreased. Although bi-modal behaviour is well established in VIV studies, as far as the authors are aware, this represents the first time that a point has been observed in the response regime of a freely oscillating structure in which three stable states have been observed, each corresponding to a different wake mode and vibration amplitude, for the same structural parameters, reduced velocity, and Reynolds number. This suggests that the mechanism determining which wake mode dominates and the fluid-structure interaction in the case of streamwise VIV may be more complex than has previously been thought. Finally, the vortex-formation and shedding processes associated with the A-II, SA, and A-IV modes were described using phase-averaged vorticity fields, and the differences between the SA and A-IV modes were discussed.

Influences of Quantum Mechanically Mixed Electronic and Vibrational Pigment States in 2D Electronic Spectra of Photosynthetic Systems: Strong Electronic Coupling Cases

DOE PAGES

Fujihashi, Yuta; Fleming, Graham R.; Ishizaki, Akihito

2015-09-07

In 2D electronic spectroscopy studies, long-lived quantum beats have recently been observed in photosynthetic systems, and several theoretical studies have suggested that the beats are produced by quantum mechanically mixed electronic and vibrational states. Concerning the electronic-vibrational quantum mixtures, the impact of protein-induced fluctuations was examined by calculating the 2D electronic spectra of a weakly coupled dimer with the Franck-Condon active vibrational modes in the resonant condition. This analysis demonstrated that quantum mixtures of the vibronic resonance are rather robust under the influence of the fluctuations at cryogenic temperatures, whereas the mixtures are eradicated by the fluctuations at physiological temperatures.more » However, this conclusion cannot be generalized because the magnitude of the coupling inducing the quantum mixtures is proportional to the inter-pigment electronic coupling. In this paper, we explore the impact of the fluctuations on electronic-vibrational quantum mixtures in a strongly coupled dimer with an off-resonant vibrational mode. Toward this end, we calculate energy transfer dynamics and 2D electronic spectra of a model dimer that corresponds to the most strongly coupled bacteriochlorophyll molecules in the Fenna-Matthews-Olson complex in a numerically accurate manner. The quantum mixtures are found to be robust under the exposure of protein-induced fluctuations at cryogenic temperatures, irrespective of the resonance. At 300 K, however, the quantum mixing is disturbed more strongly by the fluctuations, and therefore, the beats in the 2D spectra become obscure even in a strongly coupled dimer with a resonant vibrational mode. Further, the overall behaviors of the energy transfer dynamics are demonstrated to be dominated by the environment and coupling between the 0 0 vibronic transitions as long as the Huang-Rhys factor of the vibrational mode is small. Finally, the electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics despite contributing to the enhancement of long-lived quantum beating in the 2D spectra.« less

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.

Phenomena of nonlinear oscillation and special resonance of a dielectric elastomer minimum energy structure rotary joint

NASA Astrophysics Data System (ADS)

Zhao, Jianwen; Niu, Junyang; McCoul, David; Ren, Zhi; Pei, Qibing

2015-03-01

The dielectric elastomer minimum energy structure can realize large angular deformations by a small voltage-induced strain of the dielectric elastomer, so it is a suitable candidate to make a rotary joint for a soft robot. Driven with an alternating electric field, the joint deformation vibrational frequency follows the input voltage frequency. However, the authors find that if the rotational inertia increases such that the inertial torque makes the frame deform over a negative angle, then the joint motion will become complicated and the vibrational mode will alter with the change of voltage frequency. The vibration with the largest amplitude does not occur while the voltage frequency is equal to natural response frequency of the joint. Rather, the vibrational amplitude will be quite large over a range of other frequencies at which the vibrational frequency is half of the voltage frequency. This phenomenon was analyzed by a comparison of the timing sequences between voltage and joint vibration. This vibrational mode with the largest amplitude can be applied to the generation lift in a flapping wing actuated by dielectric elastomers.

Vibration sensitivity of the scanning near-field optical microscope with a tapered optical fiber probe.

PubMed

Chang, Win-Jin; Fang, Te-Hua; Lee, Haw-Long; Yang, Yu-Ching

2005-01-01

In this paper the Rayleigh-Ritz method was used to study the scanning near-field optical microscope (SNOM) with a tapered optical fiber probe's flexural and axial sensitivity to vibration. Not only the contact stiffness but also the geometric parameters of the probe can influence the flexural and axial sensitivity to vibration. According to the analysis, the lateral and axial contact stiffness had a significant effect on the sensitivity of vibration of the SNOM's probe, each mode had a different level of sensitivity and in the first mode the tapered optical fiber probe was the most acceptive to higher levels of flexural and axial vibration. Generally, when the contact stiffness was lower, the tapered probe was more sensitive to higher levels of both axial and flexural vibration than the uniform probe. However, the situation was reversed when the contact stiffness was larger. Furthermore, the effect that the probe's length and its tapered angle had on the SNOM's probe axial and flexural vibration were significant and these two conditions should be incorporated into the design of new SNOM probes.

What Can Be Learned from Nuclear Resonance Vibrational Spectroscopy: Vibrational Dynamics and Hemes

PubMed Central

2017-01-01

Nuclear resonance vibrational spectroscopy (NRVS; also known as nuclear inelastic scattering, NIS) is a synchrotron-based method that reveals the full spectrum of vibrational dynamics for Mössbauer nuclei. Another major advantage, in addition to its completeness (no arbitrary optical selection rules), is the unique selectivity of NRVS. The basics of this recently developed technique are first introduced with descriptions of the experimental requirements and data analysis including the details of mode assignments. We discuss the use of NRVS to probe 57Fe at the center of heme and heme protein derivatives yielding the vibrational density of states for the iron. The application to derivatives with diatomic ligands (O2, NO, CO, CN–) shows the strong capabilities of identifying mode character. The availability of the complete vibrational spectrum of iron allows the identification of modes not available by other techniques. This permits the correlation of frequency with other physical properties. A significant example is the correlation we find between the Fe–Im stretch in six-coordinate Fe(XO) hemes and the trans Fe–N(Im) bond distance, not possible previously. NRVS also provides uniquely quantitative insight into the dynamics of the iron. For example, it provides a model-independent means of characterizing the strength of iron coordination. Prediction of the temperature-dependent mean-squared displacement from NRVS measurements yields a vibrational “baseline” for Fe dynamics that can be compared with results from techniques that probe longer time scales to yield quantitative insights into additional dynamical processes. PMID:28921972

Vibrational Spectroscopy on Photoexcited Dye-Sensitized Films via Pump-Degenerate Four-Wave Mixing.

PubMed

Abraham, Baxter; Fan, Hao; Galoppini, Elena; Gundlach, Lars

2018-03-01

Molecular sensitization of semiconductor films is an important technology for energy and environmental applications including solar energy conversion, photocatalytic hydrogen production, and water purification. Dye-sensitized films are also scientifically complex and interesting systems with a long history of research. In most applications, photoinduced heterogeneous electron transfer (HET) at the molecule/semiconductor interface is of critical importance, and while great progress has been made in understanding HET, many open questions remain. Of particular interest is the role of combined electronic and vibrational effects and coherence of the dye during HET. The ultrafast nature of the process, the rapid intramolecular vibrational energy redistribution, and vibrational cooling present complications in the study of vibronic coupling in HET. We present the application of a time domain vibrational spectroscopy-pump-degenerate four-wave mixing (pump-DFWM)-to dye-sensitized solid-state semiconductor films. Pump-DFWM can measure Raman-active vibrational modes that are triggered by excitation of the sample with an actinic pump pulse. Modifications to the instrument for solid-state samples and its application to an anatase TiO 2 film sensitized by a Zn-porphyrin dye are discussed. We show an effective combination of experimental techniques to overcome typical challenges in measuring solid-state samples with laser spectroscopy and observe molecular vibrations following HET in a picosecond time window. The cation spectrum of the dye shows modes that can be assigned to the linker group and a mode that is localized on the Zn-phorphyrin chromophore and that is connected to photoexcitation.

Development of the relaxation-assisted 2DIR method for accessing structures of molecules and its application for studying the energy transport on a molecular level

NASA Astrophysics Data System (ADS)

Kasyanenko, Valeriy Mitrofanovich

Measuring the three-dimensional structure of molecules, dynamics of structural changes, and energy transport on a molecular scale is important for many areas of natural science. Supplementing the widely used methods of x-ray diffraction, NMR, and optical spectroscopies, a two-dimensional infrared spectroscopy (2DIR) method was introduced about a decade ago. The 2DIR method measures pair-wise interactions between vibrational modes in molecules, thus acquiring molecular structural constraints such as distances between vibrating groups and the angles between their transition dipoles. The 2DIR method has been applied to a variety of molecular systems but in studying larger molecules such as proteins and peptides the method is facing challenges associated with the congestion of their vibrational spectra and delocalized character of their vibrational modes. To help extract structural information from such spectra and make efficient use of vibrational modes separated by large distances, a novel relaxation-assisted 2DIR method (RA 2DIR) has recently been proposed, which exploits the transport of excess vibrational energy from the initially excited mode. With the goal of further development of RA 2DIR, we applied it to a variety of molecular systems, including model compounds, transition-metal complexes, and isomers. The experiments revealed several novel effects which both enhance the power of RA 2DIR and bring a deeper understanding to the fundamental process of energy transport on a molecular level. We demonstrated that RA 2DIR can enhance greatly (27-fold) the cross-peak amplitude among spatially remote modes, which leads to an increase of the range of distances accessible for structural measurements by several fold. We demonstrated that the energy transport time correlates with the intermode distance. This correlation offers a new way for identifying connectivity patterns in molecules. We developed two models of energy transport in molecules. In one, a spatial overlap of vibrational modes determines the rate of energy transfer. Another model uses generalizations of Marcus theory of electron transfer applied to anharmonic vibrational transitions. These theoretical models reproduce well the main features of RA 2DIR measurements in a set of isomers where the energy transport is found to be affected by the three-dimensional structure as well as in transition-metal complexes, where the energy transport has to go through relatively weak coordination bonds and can be different from that occurring via covalent bonds.

Orientations of nonlocal vibrational modes from combined experimental and theoretical sum frequency spectroscopy

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

Chase, Hilary M.; Chen, Shunli; Fu, Li

2017-09-01

Inferring molecular orientations from vibrational sum frequency generation (SFG) spectra is challenging in polarization combinations that result in low signal intensities, or when the local point group symmetry approximation fails. While combining experiments with density functional theory (DFT) could overcome this problem, the scope of the combined method has yet to be established. Here, we assess its feasibility of determining the distributions of molecular orientations for one monobasic ester, two epoxides and three alcohols at the vapor/fused silica interface. We find that molecular orientations of nonlocal vibrational modes cannot be determined using polarization-resolved SFG measurements alone.

Optimal parameters uncoupling vibration modes of oscillators

NASA Astrophysics Data System (ADS)

Le, K. C.; Pieper, A.

2017-07-01

This paper proposes a novel optimization concept for an oscillator with two degrees of freedom. By using specially defined motion ratios, we control the action of springs to each degree of freedom of the oscillator. We aim at showing that, if the potential action of the springs in one period of vibration, used as the payoff function for the conservative oscillator, is maximized among all admissible parameters and motions satisfying Lagrange's equations, then the optimal motion ratios uncouple vibration modes. A similar result holds true for the dissipative oscillator having dampers. The application to optimal design of vehicle suspension is discussed.

Experimental and analytical studies on the vibration serviceability of pre-stressed cable RC truss floor systems

NASA Astrophysics Data System (ADS)

Zhou, Xuhong; Cao, Liang; Chen, Y. Frank; Liu, Jiepeng; Li, Jiang

2016-01-01

The developed pre-stressed cable reinforced concrete truss (PCT) floor system is a relatively new floor structure, which can be applied to various long-span structures such as buildings, stadiums, and bridges. Due to the lighter mass and longer span, floor vibration would be a serviceability concern problem for such systems. In this paper, field testing and theoretical analysis for the PCT floor system were conducted. Specifically, heel-drop impact and walking tests were performed on the PCT floor system to capture the dynamic properties including natural frequencies, mode shapes, damping ratios, and acceleration response. The PCT floor system was found to be a low frequency (<10 Hz) and low damping (damping ratio<2 percent) structural system. The comparison of the experimental results with the AISC's limiting values indicates that the investigated PCT system exhibits satisfactory vibration perceptibility, however. The analytical solution obtained from the weighted residual method agrees well with the experimental results and thus validates the proposed analytical expression. Sensitivity studies using the analytical solution were also conducted to investigate the vibration performance of the PCT floor system.

Active vibration mitigation of distributed parameter, smart-type structures using Pseudo-Feedback Optimal Control (PFOC)

NASA Technical Reports Server (NTRS)

Patten, W. N.; Robertshaw, H. H.; Pierpont, D.; Wynn, R. H.

1989-01-01

A new, near-optimal feedback control technique is introduced that is shown to provide excellent vibration attenuation for those distributed parameter systems that are often encountered in the areas of aeroservoelasticity and large space systems. The technique relies on a novel solution methodology for the classical optimal control problem. Specifically, the quadratic regulator control problem for a flexible vibrating structure is first cast in a weak functional form that admits an approximate solution. The necessary conditions (first-order) are then solved via a time finite-element method. The procedure produces a low dimensional, algebraic parameterization of the optimal control problem that provides a rigorous basis for a discrete controller with a first-order like hold output. Simulation has shown that the algorithm can successfully control a wide variety of plant forms including multi-input/multi-output systems and systems exhibiting significant nonlinearities. In order to firmly establish the efficacy of the algorithm, a laboratory control experiment was implemented to provide planar (bending) vibration attenuation of a highly flexible beam (with a first clamped-free mode of approximately 0.5 Hz).

Hemispherical breathing mode speaker using a dielectric elastomer actuator.

PubMed

Hosoya, Naoki; Baba, Shun; Maeda, Shingo

2015-10-01

Although indoor acoustic characteristics should ideally be assessed by measuring the reverberation time using a point sound source, a regular polyhedron loudspeaker, which has multiple loudspeakers on a chassis, is typically used. However, such a configuration is not a point sound source if the size of the loudspeaker is large relative to the target sound field. This study investigates a small lightweight loudspeaker using a dielectric elastomer actuator vibrating in the breathing mode (the pulsating mode such as the expansion and contraction of a balloon). Acoustic testing with regard to repeatability, sound pressure, vibration mode profiles, and acoustic radiation patterns indicate that dielectric elastomer loudspeakers may be feasible.

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

PubMed

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

2018-05-25

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

Vibrational assignment of aluminum(III) Tris-acetylacetone

NASA Astrophysics Data System (ADS)

Tayyari, Sayyed Faramarz; Raissi, Haydar; Ahmadabadi, Zahra

2002-10-01

The geometry, frequency and intensity of the vibrational bands of aluminum(III) Tris-acetylacetone Al(AA) 3 and its 1, 3, 5- 13C derivative were obtained by the Hartree-Fock (HF) and Density Functional Theory (DFT) with the B3LYP, B1LYP, and G96LYP functionals and using the 6-31G* basis set. The calculated frequencies are compared with the solid IR and Raman spectra. All of the measured IR and Raman bands were interpreted in terms of the calculated vibrational modes. Most computed bands are predicted to be at higher wavenumbers than the experimental bands. The calculated bond lengths and bond angles are in good agreement with the experimental results. Analysis of the vibrational spectra indicates a strong coupling between the chelated ring modes. Four bands in the 500-390 cm -1 frequency range are assigned to the vibrations of metalligand bonds.

Development of battering ram vibrator system

NASA Astrophysics Data System (ADS)

Sun, F.; Chen, Z.; Lin, J.; Tong, X.

2012-12-01

This paper researched the battering ram vibrator system, by electric machinery we can control oil system of battering ram, we realized exact control of battering ram, after analyzed pseudorandom coding, code "0" and "1" correspond to rest and shake of battering ram, then we can get pseudorandom coding which is the same with battering ram vibrator. After testing , by the reference trace and single shot record, when we using pseudorandom coding mode, the ratio of seismic wavelet to correlation interfere is about 68 dB, while the general mode , the ratio of seismic wavelet to correlation interfere only is 27.9dB, by battering ram vibrator system, we can debase the correlation interfere which come from the single shaking frequency of battering ram, this system advanced the signal-to-noise ratio of seismic data, which can give direction of the application of battering ram vibrator in metal mine exploration and high resolving seismic exploration.

Stacking fault energies of face-centered cubic concentrated solid solution alloys

DOE PAGES

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

2017-06-22

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of themore » vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.« less

Stacking fault energies of face-centered cubic concentrated solid solution alloys

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

Zhao, Shijun; Stocks, G. Malcolm; Zhang, Yanwen

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of themore » vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.« less

Active control of transient rotordynamic vibration by optimal control methods

NASA Technical Reports Server (NTRS)

Palazzolo, A. B.; Lin, R. R.; Alexander, R. M.; Kascak, A. F.

1988-01-01

Although considerable effort has been put into the study of steady state vibration control, there are few methods applicable to transient vibration control of rotorbearing systems. In this paper optimal control theory has been adopted to minimize rotor vibration due to sudden imbalance, e.g., blade loss. The system gain matrix is obtained by choosing the weighting matrices and solving the Riccati equation. Control forces are applied to the system via a feedback loop. A seven mass rotor system is simulated for illustration. A relationship between the number of sensors and the number of modes used in the optimal control model is investigated. Comparisons of responses are made for various configurations of modes, sensors, and actuators. Furthermore, spillover effect is examined by comparing results from collocated and noncollocated sensor configurations. Results show that shaft vibration is significantly attenuated in the closed loop system.

A U-shaped linear ultrasonic motor using longitudinal vibration transducers with double feet.

PubMed

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

2012-05-01

A U-shaped linear ultrasonic motor using longitudinal vibration transducers with double feet was proposed in this paper. The proposed motor contains a horizontal transducer and two vertical transducers. The horizontal transducer includes two exponential shape horns located at the leading ends, and each vertical transducer contains one exponential shape horn. The horns of the horizontal transducer and the vertical transducer intersect at the tip ends where the driving feet are located. Longitudinal vibrations are superimposed in the motor and generate elliptical motions at the driving feet. The two vibration modes of the motor are discussed, and the motion trajectories of driving feet are deduced. By adjusting the structural parameters, the resonance frequencies of two vibration modes were degenerated. A prototype motor was fabricated and measured. Typical output of the prototype is no-load speed of 854 mm/s and maximum thrust force of 40 N at a voltage of 200 V(rms).

Higher-order vibrational mode frequency tuning utilizing fishbone-shaped microelectromechanical systems resonator

NASA Astrophysics Data System (ADS)

Suzuki, Naoya; Tanigawa, Hiroshi; Suzuki, Kenichiro

2013-04-01

Resonators based on microelectromechanical systems (MEMS) have received considerable attention for their applications for wireless equipment. The requirements for this application include small size, high frequency, wide bandwidth and high portability. However, few MEMS resonators with wide-frequency tuning have been reported. A fishbone-shaped resonator has a resonant frequency with a maximum response that can be changed according to the location and number of several exciting electrodes. Therefore, it can be expected to provide wide-frequency tuning. The resonator has three types of electrostatic forces that can be generated to deform a main beam. We evaluate the vibrational modes caused by each exciting electrodes by comparing simulated results with measured ones. We then successfully demonstrate the frequency tuning of the first to fifth resonant modes by using the algorithm we propose here. The resulting frequency tuning covers 178 to 1746 kHz. In addition, we investigate the suppression of the anchor loss to enhance the Q-factor. An experiment shows that tapered-shaped anchors provide a higher Q-factor than rectangular-shaped anchors. The Q-factor of the resonators supported by suspension beams is also discussed. Because the suspension beams cause complicated vibrational modes for higher frequencies, the enhancement of the Q-factor for high vibrational modes cannot be obtained here. At present, the tapered-anchor resonators are thought to be most suitable for frequency tuning applications.

Dynamics of Multistage Gear Transmission with Effects of Gearbox Vibrations

NASA Technical Reports Server (NTRS)

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

1990-01-01

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

Terahertz vibrational modes of the rigid crystal phase of succinonitrile.

PubMed

Nickel, Daniel V; Delaney, Sean P; Bian, Hongtao; Zheng, Junrong; Korter, Timothy M; Mittleman, Daniel M

2014-04-03

Succinonitrile (N ≡ C-CH2-CH2-C ≡ N), an orientationally disordered molecular plastic crystal at room temperature, exhibits rich phase behavior including a solid-solid phase transition at 238 K. In cooling through this phase transition, the high-temperature rotational disorder of the plastic crystal phase is frozen out, forming a rigid crystal that is both spatially and orientationally ordered. Using temperature-dependent terahertz time-domain spectroscopy, we characterize the vibrational modes of this low-temperature crystalline phase for frequencies from 0.3 to 2.7 THz and temperatures ranging from 20 to 220 K. Vibrational modes are observed at 1.122 and 2.33 THz at 90 K. These modes are assigned by solid-state density functional theory simulations, corresponding respectively to the translation and rotation of the molecules along and about their crystallographic c-axis. In addition, we observe a suppression of the phonon modes as the concentration of dopants, in this case a lithium salt (LiTFSI), increases, indicating the importance of doping-induced disorder in these ionic conductors.